Приложение 1 к статье ЭКСПЕРИМЕНТАЛЬНОЕ И РАСЧЕТНО-ТЕОРЕТИЧЕСКОЕ ИССЛЕДОВАНИЕ ПИРОЛИЗА И ОКИСЛЕНИЯ МЕТАНА В ОТРАЖЕННЫХ УДАРНЫХ ВОЛНАХ С УЧЕТОМ САЖЕОБРАЗОВАНИЯ. П. А. Власова, А. Р. Ахуньянова, В. Н. Смирнова 0*HEAD !-! test_n-heptane_toluene--- *MODEL PARAMETER 3 *ELEMENTS C 12.0 H 1.0 O 16.0 N 14.0 AR 39.95 NE 20.18 FE 26.00 E 0.0 NA 22.989 CL 35.452 *SPECIES FEC5O5 FE 1 C 5 O 5 FEC4O4 FE 1 C 4 O 4 FEC3O3 FE 1 C 3 O 3 FEC2O2 FE 1 C 2 O 2 FE2C2O2 FE 2 C 2 O 2 FE2C3O3 FE 2 C 3 O 3 FE3C2O2 FE 3 C 2 O 2 FECO FE 1 C 1 O 1 FE2CO FE 2 C 1 O 1 FE3CO FE 3 C 1 O 1 FE4CO FE 4 C 1 O 1 FE5CO FE 5 C 1 O 1 FE6CO FE 6 C 1 O 1 FE7CO FE 7 C 1 O 1 FE FE 1 FE2 FE 2 FE3 FE 3 FE4 FE 4 FE5 FE 5 FE6 FE 6 FE7 FE 7 FEO FE 1 O 1 FEO2 FE 1 O 2 FEH FE 1 H 1 FEOH FE 1 H 1 O 1 FEOOH FE 1 H 1 O 2 FEO2H2 FE 1 H 2 O 2 H H 1 O O 1 OH O 1 H 1 OHV O 1 H 1 HO2 H 1 O 2 H2 H 2 H2O H 2 O 1 H2O2 H 2 O 2 O2 O 2 C C 1 CH C 1 H 1 CHV C 1 H 1 CH2 C 1 H 2 CH2* C 1 H 2 CH3 C 1 H 3 CH4 C 1 H 4 HCO H 1 C 1 O 1 CH2O C 1 H 2 O 1 CH3O C 1 H 3 O 1 CH2OH C 1 H 3 O 1 CH3OH C 1 H 4 O 1 CO C 1 O 1 CO2 C 1 O 2 C2O C 2 O 1 C2H C 2 H 1 C2H2 C 2 H 2 H2CC C 2 H 2 C2H3 C 2 H 3 C2H4 C 2 H 4 C2H5 C 2 H 5 C2H6 C 2 H 6 HCCO H 1 C 2 O 1 HCCOH H 2 C 2 O 1 CH2CO C 2 H 2 O 1 CH3CO C 2 H 3 O 1 CH2CHO C 2 H 3 O 1 CH2OCH C 2 H 3 O 1 CH3CHO C 2 H 4 O 1 CH2OCH2 C 2 H 4 O 1 C3H3 C 3 H 3 pC3H4 C 3 H 4 aC3H4 C 3 H 4 cC3H4 C 3 H 4 aC3H5 C 3 H 5 CH3CCH2 C 3 H 5 CH3CHCH C 3 H 5 C3H6 C 3 H 6 nC3H7 C 3 H 7 iC3H7 C 3 H 7 C3H8 C 3 H 8 CH2CHCO C 3 H 3 O 1 C2H3CHO C 3 H 4 O 1 CH3CHOCH2 C 3 H 6 O 1 CH3CH2CHO C 3 H 6 O 1 CH3COCH3 C 3 H 6 O 1 C4H2 C 4 H 2 nC4H3 C 4 H 3 iC4H3 C 4 H 3 C4H4 C 4 H 4 nC4H5 C 4 H 5 iC4H5 C 4 H 5 C4H5-2 C 4 H 5 c-C4H5 C 4 H 5 C4H6 C 4 H 6 C4H612 C 4 H 6 C4H6-2 C 4 H 6 C4H6O25 C 4 H 6 O 1 C4H6O23 C 4 H 6 O 1 C4H7 C 4 H 7 iC4H7 C 4 H 7 C4H81 C 4 H 8 C4H82 C 4 H 8 iC4H8 C 4 H 8 pC4H9 C 4 H 9 sC4H9 C 4 H 9 iC4H9 C 4 H 9 tC4H9 C 4 H 9 C4H10 C 4 H 10 iC4H10 C 4 H 10 H2C4O H 2 C 4 O 1 C4H4O C 4 H 4 O 1 CH2CHCHCHO C 4 H 5 O 1 CH3CHCHCO C 4 H 5 O 1 C2H3CHOCH2 C 4 H 6 O 1 CH3CHCHCHO C 4 H 6 O 1 C5H4O C 5 H 4 O 1 C5H5O-13 C 5 H 5 O 1 C5H5O-24 C 5 H 5 O 1 C5H4OH C 5 H 5 O 1 C5H5OH C 5 H 6 O 1 C5H5 C 5 H 5 C5H6 C 5 H 6 lC5H7 C 5 H 7 C6H2 C 6 H 2 l-C6H4 C 6 H 4 o-C6H4 C 6 H 4 C6H5O C 6 H 5 O 1 C6H5OH C 6 H 6 O 1 C6H4O2 C 6 H 4 O 2 C6H5CO C 7 H 5 O 1 C6H5CHO C 7 H 6 O 1 C6H5CH2OH C 7 H 7 O 1 OC6H4CH3 O 1 C 7 H 7 HOC6H4CH3 H 8 O 1 C 7 C6H4CH3 C 7 H 7 CH3O2 C 1 H 3 O 2 CH3O2H C 1 H 4 O 2 C2H5O2 C 2 H 5 O 2 C2H5O2H C 2 H 6 O 2 C2H4O C 2 H 4 O 1 C2H5O C 2 H 5 O 1 nC3H7O C 3 H 7 O 1 iC3H7O C 3 H 7 O 1 nC3H7O2 C 3 H 7 O 2 iC3H7O2 C 3 H 7 O 2 nC3H7O2H C 3 H 8 O 2 iC3H7O2H C 3 H 8 O 2 C2H5OH C 2 H 6 O 1 CH2CH2OH C 2 H 5 O 1 CH3CHOH C 2 H 5 O 1 CH3CH2O C 2 H 5 O 1 HCOOH C 1 H 2 O 2 C2 C 2 C3 C 3 C4 C 4 C5 C 5 C6 C 6 C7 C 7 C8 C 8 C9 C 9 C10 C 10 AR AR 1 NE NE 1 C2H3O C 2 H 3 O 1 N2 N 2 C3O2 C 3 O 2 C3H C 3 H 1 C3H2 C 3 H 2 C4H C 4 H 1 C5H C 5 H 1 C5H2 C 5 H 2 n-C5H3 C 5 H 3 i-C5H3 C 5 H 3 c-C5H3 C 5 H 3 C5H4 C 5 H 4 c-C5H4 C 5 H 4 c-C5H5 C 5 H 5 c-C5H4H C 5 H 5 c-C5H6 C 5 H 6 C5H5O C 5 H 5 O 1 C6H C 6 H 1 n-C6H3 C 6 H 3 i-C6H3 C 6 H 3 c-C6H4 C 6 H 4 n-C6H5 C 6 H 5 i-C6H5 C 6 H 5 l-C6H6 C 6 H 6 C5H4CH2 C 6 H 6 n-C6H7 C 6 H 7 i-C6H7 C 6 H 7 c-C6H7 C 6 H 7 C6H8 C 6 H 8 C6H813 C 6 H 8 C6H814 C 6 H 8 A1 C 6 H 6 A1- C 6 H 5 A1CH C 7 H 6 A1CH2 C 7 H 7 A1CH3 C 7 H 8 n-A1C2H2 C 8 H 7 i-A1C2H2 C 8 H 7 A1C2H3 C 8 H 8 A1C2H3* C 8 H 7 A1C2H C 8 H 6 A1C2H* C 8 H 5 A1C2H- C 8 H 5 C8H2 C 8 H 2 i-C8H3 C 8 H 3 C8H4 C 8 H 4 n-C8H5 C 8 H 5 i-C8H5 C 8 H 5 i-C8H5X C 8 H 5 C8H6 C 8 H 6 C8H C 8 H 1 A1C2H5 C 8 H 10 INDENYL C 9 H 7 INDENE C 9 H 8 A1C3H2 C 9 H 7 A1C2H)2 C 10 H 6 A1C2H)2X C 10 H 6 nA1C2HC2H2 C 10 H 7 i-A1C4H2 C 10 H 7 A1C4H3- C 10 H 7 A1C4H3 C 10 H 8 A1C2HC2H3 C 10 H 8 n-A1C4H4 C 10 H 9 A1C4H5 C 10 H 10 A2 C 10 H 8 A2-1 C 10 H 7 A2-2 C 10 H 7 naphthyne C 10 H 6 C10H2 C 10 H 2 C10H C 10 H 1 A1C2HC4H C 12 H 6 iA1C2HC4H2 C 12 H 7 A1C2HC4H3 C 12 H 8 A2R5 C 12 H 8 A2R5- C 12 H 7 A2C2HA C 12 H 8 A2C2HB C 12 H 8 A2C2HA* C 12 H 7 A2C2HB* C 12 H 7 A2C2H2 C 12 H 9 C12H2 C 12 H 2 C12H C 12 H 1 A1C6H3 C 12 H 8 n-A1C6H4 C 12 H 9 i-A1C6H4 C 12 H 9 A1C6H5 C 12 H 10 P2 C 12 H 10 P2- C 12 H 9 P2-H C 12 H 11 C14H2 C 14 H 2 i-A1C8H4 C 14 H 9 A1C8H5 C 14 H 10 A2C2H)2 C 14 H 8 A2C2H)2X C 14 H 8 A2R5C2H C 14 H 8 A2R5C2H* C 14 H 7 nA2C2HC2H2 C 14 H 9 A3-1 C 14 H 9 A3-4 C 14 H 9 A3 C 14 H 10 A2R5C2H)2 C 16 H 8 nANC2HC2H2 C 16 H 9 A1C10H5 C 16 H 10 A3C2H C 16 H 10 A3C2H* C 16 H 9 A3R5 C 16 H 10 A3R5- C 16 H 9 A3C2H2 C 16 H 11 A3R5C2H C 18 H 10 A3C2H)2 C 18 H 10 nA3C2HC2H2 C 18 H 11 n-A3R5C2H2 C 18 H 11 A4 C 16 H 10 A4- C 16 H 9 A4C2H C 18 H 10 A4C2H* C 18 H 9 A4C2H)2 C 20 H 10 nA4C2HC2H2 C 20 H 11 B4 C 18 H 12 B4- C 18 H 11 B4C2H C 20 H 12 B4C2H* C 20 H 11 B4C2H)2 C 22 H 12 nB4C2HC2H2 C 22 H 13 A5 C 20 H 12 A5- C 20 H 11 A5C2H C 22 H 12 A6 C 22 H 12 A6- C 22 H 11 A6C2H C 24 H 12 B5 C 22 H 14 B5- C 22 H 13 A7 C 24 H 12 A7- C 24 H 11 A7C2H C 26 H 12 N-C6H14 C 6 H 14 C6H13-3 C 6 H 13 C6H10-13 C 6 H 10 NC5H12 C 5 H 12 C5H11-1 C 5 H 11 C5H11-2 C 5 H 11 C5H11-3 C 5 H 11 C5H9 C 5 H 9 C5H9-1 C 5 H 9 C5H9-2 C 5 H 9 C5H9-3 C 5 H 9 cC5H9 C 5 H 9 cC5H8 C 5 H 8 C5H8-13 C 5 H 8 C5H8-14 C 5 H 8 N-C7H16 C 7 H 16 PXC7H15 C 7 H 15 SXC7H15 C 7 H 15 S2XC7H15 C 7 H 15 S3XC7H15 C 7 H 15 C7H14 C 7 H 14 PXC7H13 C 7 H 13 C6H13-1 C 6 H 13 C6H13-2 C 6 H 13 C6H12-1 C 6 H 12 C6H11-1 C 6 H 11 C6H11-2 C 6 H 11 C6H11-3 C 6 H 11 C6H11-4 C 6 H 11 C5H10-1 C 5 H 10 PXC8H15 C 8 H 15 C8H16 C 8 H 16 PXC8H17 C 8 H 17 SXC8H17 C 8 H 17 S2XC8H17 C 8 H 17 S3XC8H17 C 8 H 17 NC8H18 C 8 H 18 PXC9H17 C 9 H 17 C9H18 C 9 H 18 PXC9H19 C 9 H 19 SXC9H19 C 9 H 19 S2XC9H19 C 9 H 19 S3XC9H19 C 9 H 19 S4XC9H19 C 9 H 19 NC9H20 C 9 H 20 C10H20 C 10 H 20 PXC10H19 C 10 H 19 PXC10H21 C 10 H 21 SXC10H21 C 10 H 21 S2XC10H21 C 10 H 21 S3XC10H21 C 10 H 21 S4XC10H21 C 10 H 21 NC10H22 C 10 H 22 C11H22 C 11 H 22 PXC11H21 C 11 H 21 NC11H24 C 11 H 24 PXC11H23 C 11 H 23 SXC11H23 C 11 H 23 S2XC11H23 C 11 H 23 S3XC11H23 C 11 H 23 S4XC11H23 C 11 H 23 S5XC11H23 C 11 H 23 C12H24 C 12 H 24 PXC12H23 C 12 H 23 NC12H26 C 12 H 26 PXC12H25 C 12 H 25 SXC12H25 C 12 H 25 S2XC12H25 C 12 H 25 S3XC12H25 C 12 H 25 S4XC12H25 C 12 H 25 S5XC12H25 C 12 H 25 HCO+ C 1 H 1 O 1 H3O+ H 3 O 1 E- E 1 NACL NA 1 CL 1 NA NA 1 CL CL 1 NA+ NA 1 CL- CL 1 C2H3O+ C 2 H 3 O 1 CH5O+ C 1 H 5 O 1 C3H3+ C 3 H 3 CH3+ C 1 H 3 O2- O 2 O- O 1 OH- O 1 H 1 CHO2- C 1 H 1 O 2 CHO3- C 1 H 1 O 3 CO3- C 1 O 3 *MONOMER *NAME OF THIRD BODIES M1 = 0 H2 + 0 H2O + 2 CH4 + 0 CO2 + 3 C2H6 + 0.63 AR M2 = 0.73 H2 + 3.65 H2O + 2 CH4 + 3 C2H6 + 0.38 AR M3 = 2 H2 + 6 H2O + 2 CH4 + 1.5 CO + 2 CO2 + 3 C2H6 + 0.7 AR M = 2.4 H2 + 15.4 H2O + 2 CH4 + 1.75 CO + 3.6 CO2 + 3 C2H6 + 0.83 AR M5 = 0 O2 + 0 H2O + 0.75 CO + 1.5 CO2 + 1.5 C2H6 + 0 N2 + 0 AR M6 = 2 H2 + 6 O2 + 6 H2O + 2 CH4 + 1.5 CO + 3.5 CO2 + 3 C2H6 + 0.5 AR M7 = 2 H2 + 12 H2O + 2 CH4 + 1.5 CO + 2 CO2 + 3 C2H6 M8 = 2 H2 + 6 H2O + 2 CH4 + 1.5 CO + 2 CO2 + 3 C2H6 *UNIT SYSTEM 4 *TEMPERATURE 1800.0D0 *PRESSURE 3.0D0 *DENSITY *REACTION SYSTEM C-----------------------------------------------------------------------------C C----- GALERKIN REACTIONS ( A , E , n ) -----C C----- Units are : moles, cm^3 s, K, (kJ /mole) -----C C-----------------------------------------------------------------------------C C----------Galerkin-Howard-Frenklach------------------------------------------C C----------Initiation---------------------------------------------------------C C----------Initiation---------------------------------------------------------C C-----------------------------------------------------------------------------C C8H4 + C8H4 => CH[1] (9.0D+12,66.53,0.5,16) C----2012-0709---- C----------PAH_PAH*_reactions-------------------------------------------------C C----A1 + A2R5- => CH[1] + H (2.0D+12,66.53,0.5,18) C----A2C2HA + A1- => CH[1] + H (2.0D+12,66.53,0.5,18) C----A2R5 + A1- => CH[1] + H (2.0D+12,66.53,0.5,18) A1C2H + A1C2H* => CH[1] + H (2.0D+12,20.97,0.5,16) A1C2H + A1C2H- => CH[1] + H (2.0D+12,20.97,0.5,16) A1C2H)2 + A2-1 => CH[1] + H (2.0D+12,20.97,0.5,20) A1C2H)2 + A2-2 => CH[1] + H (2.0D+12,20.97,0.5,20) A1C2H)2X + A2-1 => CH[1] + H (2.0D+12,20.97,0.5,20) A1C2H)2X + A2-2 => CH[1] + H (2.0D+12,20.97,0.5,20) A2 + A2-1 => CH[1] + H (2.0D+12,20.97,0.5,20) A2 + A2-2 => CH[1] + H (2.0D+12,20.97,0.5,20) C-----------------------------------------------------------------------------C A2C2HA + A2C2HA* => CH[1] + H (2.0D+12,20.97,0.5,24) A2R5 + A2R5- => CH[1] + H (2.0D+12,20.97,0.5,24) A2R5C2H + A2R5C2H* => CH[1] + H (2.0D+12,20.97,0.5,28) A3R5 + A3R5- => CH[1] + H (2.0D+12,20.97,0.5,32) A3R5C2H + A2R5- => CH[1] + H (2.0D+12,20.97,0.5,30) A3C2H + A3C2H* => CH[1] + H (2.0D+12,20.97,0.5,32) C-----------------------------------------------------------------------------C A2R5- + P2 => CH[1] + H (2.0D+12,20.97,0.5,24) A2C2HA* + P2 => CH[1] + H (2.0D+12,20.97,0.5,24) A2R5C2H* + P2 => CH[1] + H (2.0D+12,20.97,0.5,26) A3R5- + P2 => CH[1] + H (2.0D+12,20.97,0.5,28) A3C2H* + P2 => CH[1] + H (2.0D+12,20.97,0.5,28) A3-1 + P2 => CH[1] + H (2.0D+12,20.97,0.5,26) A3-4 + P2 => CH[1] + H (2.0D+12,20.97,0.5,26) A3 + P2- => CH[1] + H (2.0D+12,20.97,0.5,26) A4- + A3 => CH[1] + H (2.0D+12,20.97,0.5,30) A4- + P2 => CH[1] + H (2.0D+12,20.97,0.5,30) A4 + P2- => CH[1] + H (2.0D+12,20.97,0.5,30) C-----------------------------------------------------------------------------C C--------additional_reactions-------------------------------------------------C C----------PAH_PAH*_reactions-------------------------------------------------C A4 + A3R5- => CH[1] + H (2.0D+12,20.97,0.5,32) A4 + A4- => CH[1] + H (2.0D+12,20.97,0.5,32) A4 + A5- => CH[1] + H (2.0D+12,20.97,0.5,36) A4 + A6- => CH[1] + H (2.0D+12,20.97,0.5,38) A4 + A7- => CH[1] + H (2.0D+12,20.97,0.5,40) A5 + A3R5- => CH[1] + H (2.0D+12,20.97,0.5,32) A5 + A4- => CH[1] + H (2.0D+12,20.97,0.5,36) A5 + A5- => CH[1] + H (2.0D+12,20.97,0.5,40) A5 + A6- => CH[1] + H (2.0D+12,20.97,0.5,42) A5 + A7- => CH[1] + H (2.0D+12,20.97,0.5,44) A6 + A3R5- => CH[1] + H (2.0D+12,20.97,0.5,38) A6 + A4- => CH[1] + H (2.0D+12,20.97,0.5,38) A6 + A5- => CH[1] + H (2.0D+12,20.97,0.5,42) A6 + A6- => CH[1] + H (2.0D+12,20.97,0.5,44) A6 + A7- => CH[1] + H (2.0D+12,20.97,0.5,46) A7 + A3R5- => CH[1] + H (2.0D+12,20.97,0.5,40) A7 + A4- => CH[1] + H (2.0D+12,20.97,0.5,40) A7 + A5- => CH[1] + H (2.0D+12,20.97,0.5,44) A7 + A6- => CH[1] + H (2.0D+12,20.97,0.5,46) A7 + A7- => CH[1] + H (2.0D+12,20.97,0.5,48) C-----------------------------------------------------------------------------C C----------PAH*_PAH*_reactions------------------------------------------------C A3R5- + A3R5- => CH[1] (2.0D+12,0.00,0.5,32) A4- + A4- => CH[1] (2.0D+12,0.00,0.5,32) A5- + A5- => CH[1] (2.0D+12,0.00,0.5,40) A5- + A6- => CH[1] (2.0D+12,0.00,0.5,42) A5- + A7- => CH[1] (2.0D+12,0.00,0.5,44) A7- + A7- => CH[1] (2.0D+12,0.00,0.5,48) A6- + A6- => CH[1] (2.0D+12,0.00,0.5,44) A7- + A6- => CH[1] (2.0D+12,0.00,0.5,46) C-----------------------------------------------------------------------------C C----PRECURSOR-ACTIVATION-DEACTIVATION----------------------------------------C C[N] + H => CH[N] (0.2D+14,0.0,0.0) CH[N] + H => C[N] + H2 (0.4170D+14,54.34,0.0) CH[N] + OH => C[N] + H2O (0.18D+14,19.14,0.0) C[N] + H2 => CH[N] + H (3.90D+11,45.98,0.00) C[N] + H2O => CH[N] + OH (0.199D+12,43.98,0.0) C----PRECURSOR_GROWTH---------------------------------------------------------C C----main_reaction------------------------------------------------------------C C[N] + C2H2 => CH[N+1] + H (0.80D+8,15.9,1.56,2) C-----------------------------------------------------------------------------C C-----additional_reactions----------------------------------------------------C C[N] + C4H2 => CH[N+1] + H (4.0D+13, 50.2, 0.0,4) C[N] + C6H2 => CH[N+1] + H (4.0D+13, 33.5, 0.0,6) C[N] + C8H2 => CH[N+1] + H (4.0D+13, 12.6, 0.0,8) C-------C[N] + C4H2 => C[N+1] + H (0.80D+8,15.9,1.56,4) C-------C[N] + C6H2 => C[N+1] + H (0.80D+8,15.9,1.56,6) C-------C[N] + C8H2 => C[N+1] + H (0.80D+8,15.9,1.56,8) C----C[N] + C10H2 => C[N+1] + H (4.0D+13, 0.0, 0.0,10) C----C[N] + C12H2 => C[N+1] + H (4.0D+13, 0.0, 0.0,12) C-----------------------------------------------------------------------------C C[N] + A7 => CH[N+1] + H (0.12D+13,18.03,0.0,24) C[N] + A6 => CH[N+1] + H (0.12D+13,18.03,0.0,22) C[N] + A7- => C[N+1] (0.18D+14,0.46,0.0,24) C[N] + A6- => C[N+1] (0.18D+14,0.46,0.0,22) C[N] + A5 => CH[N+1] + H (0.12D+13,18.03,0.0,20) C[N] + A5- => C[N+1] (0.18D+14,0.46,0.0,20) C[N] + A4 => CH[N+1] + H (0.12D+13,18.03,0.0,16) C[N] + A4- => C[N+1] (0.18D+14,0.46,0.0,16) C[N] + A3 => CH[N+1] + H (0.12D+13,18.03,0.0,14) C-------C[N] + A2R5C2H => C[N+1] + H (0.12D+13,18.03,0.0,14) C-------C[N] + A2R5 => C[N+1] + H (0.12D+13,18.03,0.0,12) C-------C[N] + A2 => C[N+1] + H (0.12D+13,18.03,0.0,10) C-----------------------------------------------------------------------------C C-----PRECURSOR_OXIDATION-----------------------------------------------------C CH[N+1] + OH => CH[N] + CO + H (0.659D+11,0.0,0.5,1) CH[N+1] + O => CH[N] + CO (0.672D+11,0.0,0.5,1) C[N+1] + OH => C[N] + CO + H (0.659D+11,0.0,0.5,1) C[N+1] + O => C[N] + CO (0.672D+11,0.0,0.5,1) C-----------------------------------------------------------------------------C C-----PRECURSOR_COAGULATION---------------------------------------------------C C[N] + C[M] => C[N+M] (4.50D12,0.00,0.5) CH[N] + CH[M] => CH[N+M] (4.50D12,0.00,0.5) C[N] + CH[M] => C[N+M] (4.50D12,0.00,0.5) C-----------------------------------------------------------------------------C C-----PRECURSOR_TRANSFORMATION------------------------------------------------C C----------C[N] => S[N] (5.0D+04,0.0,0.0) C----------CH[N] => S[N] (5.0D+04,0.0,0.0) C----FE[N] => C[N] (2.0D+02, 0.0, 0.0) C----FE[N] => CH[N] (2.0D+02, 0.0, 0.0) C[N] => S[N] (4.87D+10,250.0,0.0) CH[N] => S[N] (4.87D+10,250.0,0.0) C----FE[N] => S[N] (2.0D+02, 0.0, 0.0) C-----C[N] => S[N] (8.0D+10,250.0,0.0) C-----CH[N] => SH[N] (8.0D+10,250.0,0.0) C-----------------------------------------------------------------------------C C-----REACTIONS_SOOT_PARTICLES------------------------------------------------C C-----Soot Activation-Deactivation--------------------------------------------C C-----S[N] + H => SH[N] (0.2D+14,0.0,0.0) C-----SH[N] + H => S[N] + H2 (0.20D+15,54.34,0.0) C-----SH[N] + OH => S[N] + H2O (0.18D+15,19.14,0.0) C-----S[N] + H2 => SH[N] + H (3.90D+11,45.98,0.00) C-----S[N] + H2O => SH[N] + OH (0.199D+12,43.98,0.0) C-----Soot Surface Growth-----------------------------------------------------C C-----Main_reaction-----------------------------------------------------------C C----2012-0709---- S[N] + C2H2 => S[N+1] + H (8.00D+7,15.9,1.56,2) C----2012-0709---- C-----------------------------------------------------------------------------C C----additional_reactions-----------------------------------------------------C S[N] + C4H2 => S[N+1] + H (4.0D+13, 50.2, 0.0,4) S[N] + C6H2 => S[N+1] + H (4.0D+13, 33.5, 0.0,6) S[N] + C8H2 => S[N+1] + H (4.0D+13, 12.6, 0.0,8) C-----------S[N] + C4H2 => S[N+1] + H (6.00D+8,15.9,1.56,4) C-----------S[N] + C6H2 => S[N+1] + H (6.00D+8,15.9,1.56,6) C-----------S[N] + C8H2 => S[N+1] + H (6.00D+8,15.9,1.56,8) C------S[N] + C10H2 => S[N+1] + H (4.0D+13, 0.0, 0.0,10) C------S[N] + C12H2 => S[N+1] + H (4.0D+13, 0.0, 0.0,12) C-----S[N] + CH4 => S[N+1] + H (4.0D+13, 50.2, 0.0,1) C-----S[N] + C2H4 => S[N+1] + H (4.0D+13, 50.2, 0.0,2) C-----------------------------------------------------------------------------C S[N] + A7 => S[N+1] + H (0.12D+14,0.0,0.5,24) S[N] + A6 => S[N+1] + H (0.12D+14,0.0,0.5,22) S[N] + A7- => S[N+1] (0.18D+14,0.0,0.5,24) S[N] + A6- => S[N+1] (0.18D+14,0.0,0.5,22) S[N] + A5 => S[N+1] + H (0.12D+14,0.0,0.5,20) S[N] + A5- => S[N+1] (0.18D+14,0.0,0.5,20) S[N] + A4 => S[N+1] + H (0.12D+14,0.0,0.5,16) S[N] + A4- => S[N+1] (0.18D+14,0.0,0.5,16) S[N] + A3 => S[N+1] + H (0.12D+14,0.0,0.5,14) C----S[N] + A2R5C2H => S[N+1] + H (0.12D+14,0.0,0.5,14) C----S[N] + A2R5 => S[N+1] + H (0.12D+14,0.0,0.5,12) C----S[N] + A2 => S[N+1] + H (0.12D+14,0.0,0.5,10) C-----------------------------------------------------------------------------C C-----Soot_Particle_Oxidation-------------------------------------------------C C-----SH[N+1] + OH => SH[N] + CO + H (0.659D+14,0.0,0.5,1) C-----SH[N+1] + O => SH[N] + CO (0.672D+14,0.0,0.5,1) S[N+1] + OH => S[N] + CO + H (0.659D+11,0.0,0.5,1) S[N+1] + O => S[N] + CO (0.672D+11,0.0,0.5,1) C-------------------------------------------------------------------------C C-----Soot_Particle_Coagulation-------------------------------------------C S[N] + S[M] => S[N+M] (4.50D12,0.00,0.5) C-----SH[N] + SH[M] => SH[N+M] (4.50D12,0.00,0.5) C-----S[N] + SH[M] => S[N+M] (4.50D12,0.00,0.5) C-------------------------------------------------------------------------C C-----------------------------------------------------------------------------C C---=========================================================================C C----------------------------------------------------------------------------C C----- GAS PHASE REACTIONS ( A , E , n ) ----C C----- Units are : moles, cm^3 s, K, (kJ /mole) ----C C----------------------------------------------------------------------------C C---************************************************************************* C--- C--- KNALLGAS SUBMECHANISM C--- C---************************************************************************* C---************************************** C--- 01. H2-O2 React. (no HO2, H2O2) C---************************************** C---NEW---FRENKLACH---- C--- Reactions of H2/O2 C--- C--- C--- C------2009-----H + O2 = O + OH ( 8.300E+13, 60.3040, 0.000) C------2009-----O + H2 = H + OH ( 5.000E+04, 26.3174, 2.670) C------2009-----OH + H2 = H + H2O ( 2.160E+08, 14.3511, 1.510) C------2009-----OH + OH = O + H2O ( 3.570E+04, -8.8282, 2.400) C------2009-----H + H + M1 = H2 + M1 ( 1.000E+18, 0.0000, -1.000) C------2009-----H + H + H2 = H2 + H2 ( 9.000E+16, 0.0000, -0.600) C------2009-----H + H + H2O = H2 + H2O ( 6.000E+19, 0.0000, -1.250) C------2009-----H + H + CO2 = H2 + CO2 ( 5.500E+20, 0.0000, -2.000) C------2009-----H + OH + M2 = H2O + M2 ( 2.200E+22, 0.0000, -2.000) C------2009-----O + H + M3 = OH + M3 ( 5.000E+17, 0.0000, -1.000) C------2009-----O + O + M = O2 + M ( 1.200E+17, 0.0000, -1.000) H + O2 + M = HO2 + M ( 2.800E+18, 0.0000, -0.860) H + O2 + O2 = HO2 + O2 ( 3.000E+20, 0.0000, -1.720) H + O2 + H2O = HO2 + H2O ( 9.380E+18, 0.0000, -0.760) H + O2 + N2 = HO2 + N2 ( 3.750E+20, 0.0000, -1.720) C----2006----H + O2 + AR = HO2 + AR ( 7.000E+17, 0.0000, -0.800) H + O2 + NE = HO2 + NE ( 7.000E+17, 0.0000, -0.800) C------2009-----OH + OH (+ M3) = H2O2 (+ M3) ( 7.400E+13, 0.0000, -0.370) C------2009----- LOW ( 2.300E+18, -7.1128, -0.900) C------2009----- TROE ( 0.7346, 94.00, 1756.00, 5182.00) C------2009-----HO2 + H = O + H2O ( 3.970E+12, 2.8075, 0.000) C------2009-----HO2 + H = O2 + H2 ( 2.800E+13, 4.4685, 0.000) C------2009-----HO2 + H = OH + OH ( 1.340E+14, 2.6568, 0.000) C------2009-----HO2 + O = OH + O2 ( 2.000E+13, 0.0000, 0.000) C------2009-----HO2 + OH = O2 + H2O ( 2.900E+13, -2.0920, 0.000) C-----2002--dup---HO2 + HO2 = O2 + H2O2 ( 1.300E+11, -6.8199, 0.000) C------2009-----HO2 + HO2 = O2 + H2O2 ( 4.200E+14, 50.2080, 0.000) C------2009-----H2O2 + H = HO2 + H2 ( 1.210E+07, 21.7568, 2.000) C------2009-----H2O2 + H = OH + H2O ( 1.000E+13, 15.0624, 0.000) C------2009-----H2O2 + O = OH + HO2 ( 9.630E+06, 16.7360, 2.000) C-----2002--dup---H2O2 + OH = HO2 + H2O ( 1.750E+12, 1.3389, 0.000) C------2009-----H2O2 + OH = HO2 + H2O ( 5.800E+14, 39.9990, 0.000) C------2009-----CO + O + M6 = CO2 + M6 ( 6.020E+14, 12.5520, 0.000) C------2009-----CO + OH = CO2 + H ( 4.760E+07, 0.2929, 1.228) C------2009-----CO + H2 (+ M3) = CH2O (+ M3) ( 4.300E+07, 333.0464, 1.500) C------2009----- LOW ( 5.070E+27, 352.9204, -3.420) C------2009----- TROE ( 0.9320, 197.00, 1540.00, 10300.00) C------2009-----CO + O2 = CO2 + O ( 2.500E+12, 199.9952, 0.000) C------2009-----CO + HO2 = CO2 + OH ( 1.500E+14, 98.7424, 0.000) C------2009-----C + OH = CO + H ( 5.000E+13, 0.0000, 0.000) C------2009-----C + O2 = CO + O ( 5.800E+13, 2.4100, 0.000) C------2009-----CH + H = C + H2 ( 1.100E+14, 0.0000, 0.000) C------2009-----CH + O = CO + H ( 5.700E+13, 0.0000, 0.000) C------2009-----CH + OH = HCO + H ( 3.000E+13, 0.0000, 0.000) C------2009-----CH + H2 = CH2 + H ( 1.107E+08, 6.9873, 1.790) C------2009-----CH + H2O = CH2O + H ( 5.710E+12, -3.1589, 0.000) C------2009-----CH + O2 = HCO + O ( 3.300E+13, 0.0000, 0.000) C------2009-----CH + CO (+ M3) = HCCO (+ M3) ( 5.000E+13, 0.0000, 0.000) C------2009----- LOW ( 2.690E+28, 8.1002, -3.740) C------2009----- TROE ( 0.5757, 237.00, 1652.00, 5069.00) C------2009-----CH + CO2 = HCO + CO ( 3.400E+12, 2.8870, 0.000) C------2009-----HCO + H (+ M3) = CH2O (+ M3) ( 1.090E+12, -1.0878, 0.480) C------2009----- LOW ( 1.350E+24, 5.9622, -2.570) C------2009----- TROE ( 0.7824, 271.00, 2755.00, 6570.00) C------2009-----HCO + H = CO + H2 ( 7.340E+13, 0.0000, 0.000) C------2009-----HCO + O = CO + OH ( 3.000E+13, 0.0000, 0.000) C------2009-----HCO + O = CO2 + H ( 3.000E+13, 0.0000, 0.000) C------2009-----HCO + OH = CO + H2O ( 5.000E+13, 0.0000, 0.000) C------2009-----HCO + M7 = CO + H + M7 ( 1.870E+17, 71.1280, -1.000) C------2009-----HCO + O2 = CO + HO2 ( 7.600E+12, 1.6736, 0.000) C------2009-----CH2 + H (+ M3) = CH3 (+ M3) ( 2.500E+16, 0.0000, -0.800) C------2009----- LOW ( 3.200E+27, 5.1463, -3.140) C------2009----- TROE ( 0.6800, 78.00, 1995.00, 5590.00) C------2009-----CH2 + O = HCO + H ( 8.000E+13, 0.0000, 0.000) C------2009-----CH2 + OH = CH2O + H ( 2.000E+13, 0.0000, 0.000) C------2009-----CH2 + OH = CH + H2O ( 1.130E+07, 12.5520, 2.000) C------2009-----CH2 + H2 = H + CH3 ( 5.000E+05, 30.2503, 2.000) C------2009-----CH2 + O2 = CO2 + H + H ( 1.320E+13, 6.2760, 0.000) C------2009-----CH2 + HO2 = CH2O + OH ( 2.000E+13, 0.0000, 0.000) C------2009-----CH2 + C = C2H + H ( 5.000E+13, 0.0000, 0.000) C------2009-----CH2 + CO (+ M3) = CH2CO (+ M3) ( 8.100E+11, 18.8698, 0.500) C------2009----- LOW ( 2.690E+33, 29.6855, -5.110) C------2009----- TROE ( 0.5907, 275.00, 1226.00, 5185.00) C------2009-----CH2 + CH = C2H2 + H ( 4.000E+13, 0.0000, 0.000) C------2009-----CH2 + CH2 = C2H2 + H2 ( 3.200E+13, 0.0000, 0.000) C------2009-----CH2* + N2 = CH2 + N2 ( 1.500E+13, 2.5104, 0.000) C------2009-----CH2* + AR = CH2 + AR ( 9.000E+12, 2.5104, 0.000) CH2* + NE = CH2 + NE ( 9.000E+12, 2.5104, 0.000) C------2009-----CH2* + H = CH + H2 ( 3.000E+13, 0.0000, 0.000) C------2009-----CH2* + O = CO + H2 ( 1.500E+13, 0.0000, 0.000) C------2009-----CH2* + O = HCO + H ( 1.500E+13, 0.0000, 0.000) C------2009-----CH2* + OH = CH2O + H ( 3.000E+13, 0.0000, 0.000) C------2009-----CH2* + H2 = CH3 + H ( 7.000E+13, 0.0000, 0.000) C------2009-----CH2* + O2 = H + OH + CO ( 2.800E+13, 0.0000, 0.000) C------2009-----CH2* + O2 = CO + H2O ( 1.200E+13, 0.0000, 0.000) C------2009-----CH2* + H2O (+ M8) = CH3OH (+ M8) ( 2.000E+13, 0.0000, 0.000) C------2009----- LOW ( 2.700E+38, 12.9704, -6.300) C------2009----- TROE ( 0.1507, 134.00, 2383.00, 7265.00) C------2009-----CH2* + H2O = CH2 + H2O ( 3.000E+13, 0.0000, 0.000) C------2009-----CH2* + CO = CH2 + CO ( 9.000E+12, 0.0000, 0.000) C------2009-----CH2* + CO2 = CH2 + CO2 ( 7.000E+12, 0.0000, 0.000) C------2009-----CH2* + CO2 = CH2O + CO ( 1.400E+13, 0.0000, 0.000) C------2009-----CH2O + H (+ M8) = CH2OH (+ M8) ( 5.400E+11, 15.0624, 0.454) C------2009----- LOW ( 1.270E+32, 27.3215, -4.820) C------2009----- TROE ( 0.7187, 103.00, 1291.00, 4160.00) C------2009-----CH2O + H (+ M8) = CH3O (+ M8) ( 5.400E+11, 10.8784, 0.454) C------2009----- LOW ( 2.200E+30, 23.2630, -4.800) C------2009----- TROE ( 0.7580, 94.00, 1555.00, 4200.00) C------2009-----CH2O + H = HCO + H2 ( 2.300E+10, 13.7026, 1.050) C------2009-----CH2O + O = HCO + OH ( 3.900E+13, 14.8114, 0.000) C------2009-----CH2O + OH = HCO + H2O ( 3.430E+09, -1.8702, 1.180) C------2009-----CH2O + O2 = HCO + HO2 ( 1.000E+14, 167.3600, 0.000) C------2009-----CH2O + HO2 = HCO + H2O2 ( 1.000E+12, 33.4720, 0.000) C------2009-----CH2O + CH = CH2CO + H ( 9.460E+13, -2.1548, 0.000) C------2009-----CH3 + H (+ M3) = CH4 (+ M3) ( 1.270E+16, 1.6025, -0.630) C------2009----- LOW ( 2.477E+33, 10.2090, -4.760) C------2009----- TROE ( 0.7830, 74.00, 2941.00, 6964.00) C------2009-----CH3 + O = CH2O + H ( 8.430E+13, 0.0000, 0.000) C------2009-----CH3 + OH (+ M8) = CH3OH (+ M8) ( 6.300E+13, 0.0000, 0.000) C------2009----- LOW ( 2.700E+38, 12.9704, -6.300) C------2009----- TROE ( 0.2105, 83.50, 5398.00, 8370.00) C------2009-----CH3 + OH = CH2 + H2O ( 5.600E+07, 22.6773, 1.600) C------2009-----CH3 + OH = CH2* + H2O ( 2.501E+13, 0.0000, 0.000) C------2009-----CH3 + O2 = O + CH3O ( 2.675E+13, 120.4992, 0.000) C------2009-----CH3 + O2 = OH + CH2O ( 3.600E+10, 37.4050, 0.000) C------2009-----CH3 + HO2 = CH4 + O2 ( 1.000E+12, 0.0000, 0.000) C------2009-----CH3 + HO2 = CH3O + OH ( 2.000E+13, 0.0000, 0.000) C------2009-----CH3 + H2O2 = CH4 + HO2 ( 2.450E+04, 21.6731, 2.470) C------2009-----CH3 + C = C2H2 + H ( 5.000E+13, 0.0000, 0.000) C------2009-----CH3 + CH = C2H3 + H ( 3.000E+13, 0.0000, 0.000) C------2009-----CH3 + HCO = CH4 + CO ( 2.648E+13, 0.0000, 0.000) C------2009-----CH3 + CH2O = CH4 + HCO ( 3.320E+03, 24.5182, 2.810) C------2009-----CH3 + CH2 = C2H4 + H ( 4.000E+13, 0.0000, 0.000) C------2009-----CH3 + CH2* = C2H4 + H ( 1.200E+13, -2.3849, 0.000) C------2009-----CH3 + CH3 (+ M3) = C2H6 (+ M3) ( 2.120E+16, 2.5941, -0.970) C------2009----- LOW ( 1.770E+50, 26.0245, -9.670) C------2009----- TROE ( 0.5325, 151.00, 1038.00, 4970.00) C------2009-----CH3 + CH3 = H + C2H5 ( 4.990E+12, 44.3504, 0.100) C------2009-----CH3O + H (+ M8) = CH3OH (+ M8) ( 5.000E+13, 0.0000, 0.000) C------2009----- LOW ( 8.600E+28, 12.6566, -4.000) C------2009----- TROE ( 0.8902, 144.00, 2838.00, 45569.00) C------2009-----CH3O + H = CH2OH + H ( 3.400E+06, 0.0000, 1.600) C------2009-----CH3O + H = CH2O + H2 ( 2.000E+13, 0.0000, 0.000) C------2009-----CH3O + H = CH3 + OH ( 3.200E+13, 0.0000, 0.000) C------2009-----CH3O + H = CH2* + H2O ( 1.600E+13, 0.0000, 0.000) C------2009-----CH3O + O = CH2O + OH ( 1.000E+13, 0.0000, 0.000) C------2009-----CH3O + OH = CH2O + H2O ( 5.000E+12, 0.0000, 0.000) C------2009-----CH3O + O2 = CH2O + HO2 ( 4.280E-13, -14.7695, 7.600) C------2009-----CH2OH + H (+ M8) = CH3OH (+ M8) ( 1.800E+13, 0.0000, 0.000) C------2009----- LOW ( 3.000E+31, 13.8072, -4.800) C------2009----- TROE ( 0.7679, 338.00, 1812.00, 5081.00) C------2009-----CH2OH + H = CH2O + H2 ( 2.000E+13, 0.0000, 0.000) C------2009-----CH2OH + H = CH3 + OH ( 1.200E+13, 0.0000, 0.000) C------2009-----CH2OH + H = CH2* + H2O ( 6.000E+12, 0.0000, 0.000) C------2009-----CH2OH + O = CH2O + OH ( 1.000E+13, 0.0000, 0.000) C------2009-----CH2OH + OH = CH2O + H2O ( 5.000E+12, 0.0000, 0.000) C------2009-----CH2OH + O2 = CH2O + HO2 ( 1.800E+13, 3.7656, 0.000) C------2009-----CH4 + H = CH3 + H2 ( 6.600E+08, 45.3546, 1.620) C------2009-----CH4 + O = CH3 + OH ( 1.020E+09, 35.9824, 1.500) C------2009-----CH4 + OH = CH3 + H2O ( 1.000E+08, 13.0541, 1.600) C------2009-----CH4 + CH = C2H4 + H ( 6.000E+13, 0.0000, 0.000) C------2009-----CH4 + CH2 = CH3 + CH3 ( 2.460E+06, 34.6017, 2.000) C------2009-----CH4 + CH2* = CH3 + CH3 ( 1.600E+13, -2.3849, 0.000) C------2009-----CH3OH + H = CH2OH + H2 ( 1.700E+07, 20.3761, 2.100) C------2009-----CH3OH + H = CH3O + H2 ( 4.200E+06, 20.3761, 2.100) C------2009-----CH3OH + O = CH2OH + OH ( 3.880E+05, 12.9704, 2.500) C------2009-----CH3OH + O = CH3O + OH ( 1.300E+05, 20.9200, 2.500) C------2009-----CH3OH + OH = CH2OH + H2O ( 1.440E+06, -3.5146, 2.000) C------2009-----CH3OH + OH = CH3O + H2O ( 6.300E+06, 6.2760, 2.000) C------2009-----CH3OH + CH3 = CH2OH + CH4 ( 3.000E+07, 41.5890, 1.500) C------2009-----CH3OH + CH3 = CH3O + CH4 ( 1.000E+07, 41.5890, 1.500) C----------------------------------------------------------C C----------------------------------------------------------C C----------------------------------------------------------C C----------------------------------------------------------C C----------------------------------------------------------C C----------------------------------------------------------C C----------------------------------------------------------C C----------------------------------------------------------C C----------------------------------------------------------C C-----December-2008---Hai-Wang-mechanism-modifications-----C C-----------------------------------------------------------------------C C------------------------REACTIONS C-------------------! ---- Optimized H2/O2 mechanism ---- H + O2 = O + OH (2.644E+16, 71.33, -0.6707) O + H2 = H + OH (4.589E+04, 26.20, 2.700) OH + H2 = H + H2O (1.734E+08, 14.36, 1.510) OH + OH = O + H2O ( 3.973E+04, -8.83, 2.400) H + H + M = H2 + M (1.780E+18, 0.0, -1.0) C-----------------------H2/0.0/ H2O/0.0/ CO2/0.0/ AR/0.63/ C-----------------------!HE/0.63/ H + H + H2 = H2 + H2 (9.000E+16, 0.00, -0.600) H + H + H2O = H2 + H2O (5.624E+19, 0.00, -1.250) H + H + CO2 = H2 + CO2 (5.500E+20, 0.00, -2.000) H + OH + M = H2O + M (4.400E+22, 0.00, -2.000) C----------------------H2/2.0/ H2O/6.30/ CO/1.75/ CO2/3.6/ AR/0.38/ C----------------------!HE/0.38/ O + H + M = OH + M (9.428E+18, 0.00, -1.000) C-----------------------H2/2.0/ H2O/12.0/ CO/1.75/ CO2/3.6/ AR/0.7/ C-----------------------!HE/0.7/ O + O + M = O2 + M (1.200E+17, 0.00, -1.000) C----------------------H2/2.4/ H2O/15.4/ CO/1.75/ CO2/3.6/ AR/0.83/ C-----------------------!HE/0.83/ C---------------------H + O2 (+ M3) = HO2 (+ M3) (5.116E+12, 0.00, 0.440) C--------------------- LOW (6.328E+19, 0.00, -1.400) C-------------------- TROE (0.5, 1E-30, 1E+30) C-----------------------O2/0.85/ H2O/11.89/ CO/1.09/ CO2/2.18/ AR/0.40/ C-----------------------!HE/0.46/ H2 + O2 = HO2 + H (5.916E+05, 223.96, 2.433) OH + OH (+ M) = H2O2 (+ M) (1.110E+14, 0.00, -0.370) LOW (2.010E+17, -9.59, -0.584) TROE (0.7346, 94.0, 1756.00, 5182.0) C--------------------H2/2.0/ H2O/6.00/ CO/1.75/ CO2/3.6/ AR/0.7/ C-------------------! HE/0.7/ C--------------------------------------Reactions of HO2 C-----------------------------------------------------------------------C HO2 + H = O + H2O (3.970E+12, 2.81, 0.000) HO2 + H = OH + OH (7.485E+13, 1.23, 0.000) HO2 + O = OH + O2 (4.000E+13, 0.000, 0.00) HO2 + HO2 = O2 + H2O2 (1.300E+11, -6.82, 0.000) C------------------------ DUPLICATE C------------------------- HO2+HO2 = O2+H2O2 3.658E+14 0.000 12000.00 !90HIP/TRO * 0.87 C------------------------ DUPLICATE OH + HO2 = H2O + O2 (1.41E+18, 0.25, -1.760) C------------------------ Duplicate C------------------------- OH+HO2=H2O+O2 1.12E+85 -22.300 26900.0 ! Wang07 C------------------------ Duplicate C------------------------- OH+HO2=H2O+O2 5.37E+70 -16.720 32900.0 ! Wang07 C------------------------ Duplicate C------------------------- OH+HO2=H2O+O2 2.51E+12 2.000 40000.0 ! Wang07 C------------------------ Duplicate C------------------------- OH+HO2=H2O+O2 1.00E+136 -40.000 34800.0 ! Wang07 C------------------------ Duplicate C-----------------------------------------------------------------------C C----------------------------------Reactions of H2O2 C-----------------------------------------------------------------------C H2O2 + H = HO2 + H2 (6.050E+06, 21.77, 2.000) H2O2 + H = OH + H2O (2.410E+13, 16.62, 0.000) H2O2 + O = OH + HO2 (9.630E+06, 16.62, 2.000) H2O2 + OH = HO2 + H2O (2.000E+12, 1.79, 0.000) C----------------------- DUPLICATE C------------------------ H2O2+OH = HO2+H2O 2.670E+41 -7.000 37600.00 !Refit95HIP/NEU C----------------------- DUPLICATE !2.2E14 MAX K C-------------------------------------------------------------------------C C-------------------------------------------------------------------------C C--------------------------------Reactions of CO/CO2 C--------------------------------------------------------------------------C CO + O + M = CO2 + M (6.020E+14, 12.56, 0.000) C-------------- H2/2.0/ O2/6.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/3.5/ C2H6/3.0/ AR/0.5/ C-------------- C2H2/3.00/ C2H4/3.00/ C---------------- CO + OH = CO2 + H 4.760E+07 1.228 70.00 ! GRI1.2 CO + H2 (+ M) = CH2O (+ M) (4.300E+07, 333.21, 1.500) LOW (5.070E+27, 353.09, -3.420) TROE (0.9320, 197.00, 1540.00, 10300.00) C------------------------ H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ C------------------------ C2H2/3.00/ C2H4/3.00/ C---------------------CO + O(+ M3)=CO2(+ M3) (1.362E+10, 9.98, 0.000) 2384.00 !99MUE/KIM * 0.76 C-------------------- LOW (1.173E+24, 17.54, -2.79) 4191. / C------------------------H2/2.0/ H2O/12/ CO/1.75/ CO2/3.6/ AR/0.7/ C------------------------! HE/0.7/ CO + OH = CO2 + H (7.046E+04, -1.49, 2.053) C---------------------- DUPLICATE C------------------------CO + OH = CO2 + H (5.757E+12 -0.664 331.83 !06JOS/WANG C---------------------- DUPLICATE CO + O2 = CO2 + O (1.119E+12, 199.67, 0.000) CO + HO2 = CO2 + OH (1.570E+05, 75.11, 2.180) C-------------------------------------------------------------------------C C-----------------------------------------Reactions of HCO C-------------------------------------------------------------------------C HCO + H = CO + H2 (1.200E+14, 0.000, 0.00) HCO + O = CO + OH (3.000E+13, 0.000, 0.00) HCO + O = CO2 + H (3.000E+13, 0.000, 0.00) HCO + OH = CO + H2O (3.020E+13, 0.000, 0.00) HCO + M = CO + H + M (1.870E+17, 71.16, -1.000) C----------------------------H2/2.0/ H2O/0.0/ CO/1.75/ CO2/3.6/ HCO + H2O = CO + H + H2O (2.244E+18, 71.16, -1.000) C----dup----HCO + O2 = CO + HO2 (1.204E+10, -3.04, 0.807) C--------------------------------! ---- End of Optimized H2/O2 mechanism ---- C------------------------------------------------------------------------C C--------------------Reactions of CO/CO2 (See the H2/CO model above for additional reactions) C------------------------------------------------------------------------C C----dup----CO + H2 (+ M) = CH2O (+ M) (4.300E+07, 333.21, 1.500) C----dup---- LOW (5.070E+27, 353.09, -3.420) 84350.00 / C----dup---- TROE (0.9320, 197.00, 1540.00, 10300.0) / C-------------------H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ C----------------------------------------------------------------------C C---------------------------------Reactions of C C----------------------------------------------------------------------C C + OH = CO + H (5.000E+13, 0.000, 0.00) C + O2 = CO + O (5.800E+13, 2.41, 0.000) C----------------------------------------------------------------------C C---------------------------------Reactions of CH C----------------------------------------------------------------------C CH + H = C + H2 (1.100E+14, 0.000, 0.00) CH + O = CO + H (5.700E+13, 0.000, 0.00) CH + OH = HCO + H (3.000E+13, 0.000, 0.00) CH + H2 = CH2 + H (1.107E+08, 6.99, 1.790) CH + H2O = CH2O + H (5.710E+12, -3.16, 0.000) CH + O2 = HCO + O (3.300E+13, 0.000, 0.00) CH + CO (+ M) = HCCO (+ M) (5.000E+13, 0.000, 0.00) LOW (2.690E+28, 8.10, -3.740) TROE (0.5757, 237.00, 1652.0, 5069.0) C-------------------H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ CH + CO2 = HCO + CO (3.400E+12, 2.89, 0.000) C--------------------------------------------------------------------------C C------------------------Reactions of HCO (See the H2/CO model above for additional reactions) C--------------------------------------------------------------------------C HCO + H (+ M) = CH2O (+ M) (1.090E+12, -1.09, 0.480) LOW (1.350E+24, 5.97, -2.570) TROE (0.7824, 271.0, 2755.00, 6570.0) C-------------------H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7 / C----dup----HCO + H = CO + H2 (7.340E+13, 0.000, 0.00) C----dup----HCO + O = CO + OH (3.000E+13, 0.000, 0.00) C----dup----HCO + O = CO2 + H (3.000E+13, 0.000, 0.00) C----dup----HCO + OH = CO + H2O (5.000E+13, 0.000, 0.00) C----dup----HCO + M = CO + H + M (1.870E+17, 71.16, -1.000) C------------------ H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ C------------------ C2H2/3.00/ C2H4/3.00/ HCO + O2 = CO + HO2 (7.600E+12, 1.67, 0.000) C------------------------------------------------------------------------C C---------------------------------Reactions of CH2(triplet) C------------------------------------------------------------------------C CH2 + H (+ M) = CH3 (+ M) (2.500E+16, 0.00, -0.800) LOW (3.200E+27, 5.15, -3.140) TROE (0.6800, 78.00, 1995.0, 5590.0) C------------------H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ CH2 + O = HCO + H (8.000E+13, 0.000, 0.00) CH2 + OH = CH2O + H (2.000E+13, 0.000, 0.00) CH2 + OH = CH + H2O (1.130E+07, 12.56, 2.000) CH2 + H2 = H + CH3 (5.000E+05, 30.26, 2.000) CH2 + O2 = HCO + OH (1.060E+13, 6.28, 0.000) CH2 + O2 = CO2 + H + H (2.640E+12, 6.28, 0.000) CH2 + HO2 = CH2O + OH (2.000E+13, 0.000, 0.00) CH2 + C = C2H + H (5.000E+13, 0.000, 0.00) CH2 + CO (+ M) = CH2CO (+ M) (8.100E+11, 18.88, 0.500) LOW (2.690E+33, 29.69, -5.110) TROE (0.5907, 275.0, 1226.00, 5185.00) C-----------------H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ CH2 + CH = C2H2 + H (4.000E+13, 0.000, 0.00) CH2 + CH2 = C2H2 + H2 (3.200E+13, 0.000, 0.00) C------------------------------------------------------------------------C C----------------------------Reactions of CH2(singlet) C------------------------------------------------------------------------C CH2* + N2 = CH2 + N2 (1.500E+13, 2.51, 0.000) C----2014---electrons----CH2* + AR = CH2 + AR (9.000E+12, 2.51, 0.000) CH2* + AR = CH2 + AR (9.000E+12, 2.51, 0.000) CH2* + H = CH + H2 (3.000E+13, 0.000, 0.00) CH2* + O = CO + H2 (1.500E+13, 0.000, 0.00) CH2* + O = HCO + H (1.500E+13, 0.000, 0.00) CH2* + OH = CH2O + H ( 3.000E+13, 0.000, 0.00) CH2* + H2 = CH3 + H (7.000E+13, 0.000, 0.00) CH2* + O2 = H + OH + CO (2.800E+13, 0.000, 0.00) CH2* + O2 = CO + H2O (1.200E+13, 0.000, 0.00) CH2* + H2O (+ M) = CH3OH (+ M) (2.000E+13, 0.000, 0.00) LOW (2.700E+38, 12.98, -6.300) TROE (0.1507, 134.00, 2383.0, 7265.0) C---------------------H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ CH2* + H2O = CH2 + H2O (3.000E+13, 0.000, 0.00) CH2* + CO = CH2 + CO (9.000E+12, 0.000, 0.00) CH2* + CO2 = CH2 + CO2 (7.000E+12, 0.000, 0.00) CH2* + CO2 = CH2O + CO (1.400E+13, 0.000, 0.00) C-------------------------------------------------------------------------C C-------------------------------Reactions of CH2O C-------------------------------------------------------------------------C CH2O + H (+ M) = CH2OH (+ M) (5.400E+11, 15.07, 0.454) LOW (1.270E+32, 27.33, -4.820) TROE (0.7187, 103.00, 1291.00, 4160.0) C----------------------H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ CH2O + H (+ M) = CH3O (+ M) (5.400E+11, 10.88, 0.454) LOW (2.200E+30, 23.27, -4.800) TROE (0.7580, 94.00, 1555.0, 4200.00) C----------------------H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ CH2O + H = HCO + H2 (2.300E+10, 13.71, 1.050) CH2O + O = HCO + OH (3.900E+13, 14.82, 0.000) CH2O + OH = HCO + H2O (3.430E+09, -1.87, 1.180) CH2O + O2 = HCO + HO2 (1.000E+14, 167.44, 0.000) CH2O + HO2 = HCO + H2O2 (1.000E+12, 33.49, 0.000) CH2O + CH = CH2CO + H (9.460E+13, -2.16, 0.000) C-----------------------------------------------------------------------C C-----------------------------------Reactions of CH3 C-----------------------------------------------------------------------C C----2014---electrons----CH3 + H (+ M) = CH4 (+ M) (1.270E+16, 1.60, -0.630) C----2014---electrons---- LOW (2.477E+33, 10.21, -4.760) C----2014---electrons---- TROE (0.7830, 74.00, 2941.00, 6964.0) CH3 + H (+ M) = CH4 (+ M) (1.270E+16, 1.60, -0.630) LOW (1.24E+33, 10.21, -4.760) TROE (0.7830, 74.00, 2941.00, 6964.0) C---------------------H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ CH3 + O = CH2O + H (8.430E+13, 0.000, 0.00) CH3 + OH (+ M) = CH3OH (+ M) (6.300E+13, 0.000, 0.00) LOW (2.700E+38, 12.98, -6.300) TROE (0.2105, 83.5, 5398.00, 8370.0) C----------------------H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ C----2014---electrons----CH3 + OH = CH2 + H2O (5.600E+07, 22.69, 1.600) CH3 + OH = CH2 + H2O (5.600E+07, 22.69, 1.600) CH3 + OH = CH2* + H2O (2.501E+13, 0.000, 0.00) CH3 + O2 = O + CH3O (3.083E+13, 120.56, 0.000) CH3 + O2 = OH + CH2O (3.600E+10, 37.42, 0.000) CH3 + HO2 = CH4 + O2 (1.000E+12, 0.000, 0.00) CH3 + HO2 = CH3O + OH (1.340E+13, 0.000, 0.00) CH3 + H2O2 = CH4 + HO2 (2.450E+04, 21.68, 2.470) CH3 + C = C2H2 + H (5.000E+13, 0.000, 0.00) CH3 + CH = C2H3 + H (3.000E+13, 0.000, 0.00) CH3 + HCO = CH4 + CO (8.480E+12, 0.000, 0.00) C----electrons----CH3 + CH2O = CH4 + HCO (3.320E+03, 24.53, 2.810) CH3 + CH2O = CH4 + HCO (3.320E+03, 24.53, 2.810) CH3 + CH2 = C2H4 + H (4.000E+13, 0.000, 0.00) CH3 + CH2* = C2H4 + H (1.200E+13, -2.39, 0.000) CH3 + CH3 (+ M) = C2H6 (+ M) (2.120E+16, 2.59, -0.970) LOW (1.770E+50, 26.04, -9.670) TROE (0.5325, 151.0, 1038.00, 4970.0) C-------------------H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ CH3 + CH3 = H + C2H5 (4.990E+12, 44.37, 0.100) CH3 + HCCO = C2H4 + CO (5.00E+13, 0.0, 0.0) CH3 + C2H = C3H3 + H (2.41E+13, 0.0, 0.0) C--------------------------------------------------------------------------C C------------------------------Reactions of CH3O C--------------------------------------------------------------------------C CH3O + H (+ M) = CH3OH (+ M) (5.000E+13, 0.000, 0.00) LOW (8.600E+28, 12.66, -4.000) TROE (0.8902, 144.0, 2838.00, 45569.0) C----------------------H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ CH3O + H = CH2OH + H (3.400E+06, 0.0, 1.600) CH3O + H = CH2O + H2 (2.000E+13, 0.000, 0.00) CH3O + H = CH3 + OH (3.200E+13, 0.000, 0.00) CH3O + H = CH2* + H2O (1.600E+13, 0.000, 0.00) CH3O + O = CH2O + OH (1.000E+13, 0.000, 0.00) CH3O + OH = CH2O + H2O (5.000E+12, 0.000, 0.00) CH3O + O2 = CH2O + HO2 (4.280E-13, -14.78, 7.600) C---------------------------------------------------------------------C C--------------------------Reactions of CH2OH C---------------------------------------------------------------------C CH2OH + H (+ M) = CH3OH (+ M) (1.800E+13, 0.000, 0.00) LOW (3.000E+31, 13.81, -4.800) TROE (0.7679, 338.00, 1812.0, 5081.0) C----------------------------H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ CH2OH + H = CH2O + H2 (2.000E+13, 0.000, 0.00) CH2OH + H = CH3 + OH (1.200E+13, 0.000, 0.00) CH2OH + H = CH2* + H2O (6.000E+12, 0.000, 0.00) CH2OH + O = CH2O + OH (1.000E+13, 0.000, 0.00) CH2OH + OH = CH2O + H2O (5.000E+12, 0.000, 0.00) CH2OH + O2 = CH2O + HO2 (1.800E+13, 3.77, 0.000) C------------------------------------------------------------------------------C C-------------------------------------Reactions of CH4 C---------------------------------------------------------------------------C C----2014---electrons----CH4 + H = CH3 + H2 (6.600E+08, 45.38, 1.620) C----2014---electrons----CH4 + O = CH3 + OH (1.020E+09, 35.99, 1.500) C----2014---electrons----CH4 + OH = CH3 + H2O (1.000E+08, 13.06, 1.600) CH4 + H = CH3 + H2 (6.600E+09, 45.38, 1.620) CH4 + O = CH3 + OH (1.020E+09, 35.99, 1.500) CH4 + OH = CH3 + H2O (1.000E+08, 13.06, 1.600) C-------------------------------------------------------------------------------C C----2014---electrons----CH4 + CH = C2H4 + H (6.000E+13, 0.000, 0.00) CH4 + CH = C2H4 + H (6.000E+13, 0.000, 0.00) C----2014---electrons----CH4 + CH2 = CH3 + CH3 (2.460E+06, 34.62, 2.000) CH4 + CH2 = CH3 + CH3 (2.460E+06, 34.62, 2.000) C----2014---electrons----CH4 + CH2* = CH3 + CH3 (1.600E+13, -2.39, 0.000) CH4 + CH2* = CH3 + CH3 (1.600E+13, -2.39, 0.000) C----2014---electrons----CH4 + C2H = C2H2 + CH3 (1.810E+12, 2.09, 0.0) CH4 + C2H = C2H2 + CH3 (1.810E+12, 2.09, 0.0) C---------------------------------------------------------------------------C C-------------------------------------Reactions of CH3OH C---------------------------------------------------------------------------C CH3OH + H = CH2OH + H2 (1.700E+07, 20.39, 2.100) CH3OH + H = CH3O + H2 (4.200E+06, 20.39, 2.100) CH3OH + O = CH2OH + OH (3.880E+05, 12.98, 2.500) CH3OH + O = CH3O + OH (1.300E+05, 20.93, 2.500) CH3OH + OH = CH2OH + H2O (1.440E+06, -3.52, 2.000) CH3OH + OH = CH3O + H2O (6.300E+06, 6.28, 2.000) CH3OH + CH3 = CH2OH + CH4 (3.000E+07, 41.61, 1.500) CH3OH + CH3 = CH3O + CH4 (1.000E+07, 41.61, 1.500) C-----------------------------------------------------------------------C C---------------------------Reactions of C2H C------------------------------------------------------------------------C C2H + H (+ M) = C2H2 (+ M) (1.000E+17, 0.0, -1.000) LOW (3.750E+33, 7.95, -4.800) TROE (0.6464, 132.00, 1315.00, 5566.0) C--------------------------------H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ C2H + O = CH + CO (5.000E+13, 0.000, 0.00) C2H + OH = H + HCCO (2.000E+13, 0.000, 0.00) C2H + O2 = HCO + CO (5.000E+13, 6.28, 0.000) C2H + H2 = H + C2H2 (4.900E+05, 2.34, 2.500) C-----------------------------------------------------------C C-------------------------Reactions of C2O C----------------------------------------------------------C C2O + H = CH + CO (5.000E+13, 0.000, 0.00) C2O + O = CO + CO (5.000E+13, 0.000, 0.00) C2O + OH = CO + CO + H (2.000E+13, 0.000, 0.00) C2O + O2 = CO + CO + O (2.000E+13, 0.000, 0.00) C----------------------------------------------------------C C--------------------------Reactions of HCCO C----------------------------------------------------------C HCCO + H = CH2* + CO (1.000E+14, 0.000, 0.00) HCCO + O = H + CO + CO (1.000E+14, 0.000, 0.00) HCCO + O2 = OH + CO + CO (1.600E+12, 3.57, 0.000) HCCO + CH = C2H2 + CO ( 5.000E+13, 0.000, 0.00) HCCO + CH2 = C2H3 + CO ( 3.000E+13, 0.000, 0.00) HCCO + HCCO = C2H2 + CO + CO (1.000E+13, 0.000, 0.00) HCCO + OH = C2O + H2O (3.000E+13, 0.000, 0.00) C----------------------------------------------------------C C--------------------------Reactions of C2H2 C----------------------------------------------------------C C-----------C2H2 (+ M3) = H2CC (+ M3) (8.000E+14, 212.44, -0.520) C----------- LOW (2.450E+15, 208.04, -0.640) C-------------------------H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/C2H2/2.5/ C2H4/2.5/ C2H3 (+ M) = C2H2 + H (+ M) (3.860E+08, 155.08, 1.620) LOW (2.565E+27, 149.85, -3.400) TROE (1.9816, 5383.7, 4.2932, -0.0795) C-----------H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ C2H2/3.00/ C-----------C2H4/3.00/ C2H2 + HCO = C2H3 + CO (1.000E+07, 25.12, 2.000) C2H2 + CH2 = C3H3 + H (1.200E+13, 27.71, 0.000) C----2012-0709----C2H2 + CH2* = C3H3 + H (2.000E+13, 0.000, 0.00) C2H2 + CH2* = C3H3 + H (1.5000E+14, 0.000, 0.00) C----2012-0709---- C2H2 + C2H = C4H2 + H (9.600E+13, 0.000, 0.00) C2H2 + C2H (+ M) = nC4H3 (+ M) (8.300E+10, -1.52, 0.899) LOW (1.240E+31, 7.83, -4.718) TROE (1.0, 100.0, 5613.0, 13387.0) C---------------------------H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ C---------------------------C2H2/2.5/ C2H4/2.5/ C2H2 + C2H (+ M) = iC4H3 (+ M) (8.300E+10, -1.52, 0.899) LOW (1.240E+31, 7.83, -4.718) TROE (1.0, 100.0, 5613.0, 13387.0) C----------------------------H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ C----------------------------C2H2/2.5/ C2H4/2.5/ C2H2 + HCCO = C3H3 + CO (1.00E+11, 12.56, 0.000) C---------------------------------------------------------------------------------------------------------C C-------------------------------C2H2+CH3 = pC3H4+H 4.50E+06 1.86 11600.0 !99DAV/LAW RRKM 0.1 atm C2H2 + CH3 = pC3H4 + H (2.56E+09, 57.11, 1.10) C-------------------------------C2H2+CH3 = pC3H4+H 2.07E+10 0.85 14415.0 !99DAV/LAW RRKM 2 atm C-------------------------------C2H2+CH3 = pC3H4+H 2.51E+11 0.56 15453.0 !99DAV/LAW RRKM 5 atm C-------------------------------C2H2+CH3 = pC3H4+H 1.10E+12 0.39 16200.0 !99DAV/LAW RRKM 10 atm C-------------------------------C2H2+CH3 = pC3H4+H 2.10E+12 0.37 18100.0 !99DAV/LAW RRKM 100 atm C-----------------------------------------------------------------------------------------------------------C C-------------------------------C2H2+CH3 = aC3H4+H 2.40E+09 0.91 20700.0 !99DAV/LAW RRKM 0.1 atm C2H2 + CH3 = aC3H4 + H (5.14E+09, 92.73, 0.86) C-------------------------------C2H2+CH3 = aC3H4+H 1.33E+10 0.75 22811.0 !99DAV/LAW RRKM 2 atm C-------------------------------C2H2+CH3 = aC3H4+H 9.20E+10 0.54 23950.0 !99DAV/LAW RRKM 5 atm C-------------------------------C2H2+CH3 = aC3H4+H 5.10E+11 0.35 25000.0 !99DAV/LAW RRKM 10 atm C-------------------------------C2H2+CH3 = aC3H4+H 7.30E+12 0.11 28500.0 !99DAV/LAW RRKM 100 atm C-------------------------------------------------------------------------------------------------------------C C-------------------------------C2H2+CH3 = CH3CCH2 6.80E+20 -4.16 18000.0 !99DAV/LAW RRKM 0.1 atm C2H2 + CH3 = CH3CCH2 (4.99E+22, 78.91, -4.39) C-------------------------------C2H2+CH3 = CH3CCH2 6.00E+23 -4.60 19571.0 !99DAV/LAW RRKM 2 atm C-------------------------------C2H2+CH3 = CH3CCH2 7.31E+25 -5.06 21150.0 !99DAV/LAW RRKM 5 atm C-------------------------------C2H2+CH3 = CH3CCH2 9.30E+27 -5.55 22900.0 !99DAV/LAW RRKM 10 atm C-------------------------------C2H2+CH3 = CH3CCH2 3.80E+36 -7.58 31300.0 !99DAV/LAW RRKM 100 atm C---------------------------------------------------------------------------------------------------------------C C-------------------------------C2H2+CH3 = CH3CHCH 1.40E+32 -7.14 10000.0 !99DAV/LAW RRKM 0.1 atm C2H2 + CH3 = CH3CHCH (3.20E+35, 55.67, -7.76) C-------------------------------C2H2+CH3 = CH3CHCH 2.40E+38 -8.21 17100.0 !99DAV/LAW RRKM 10 atm C-------------------------------C2H2+CH3 = CH3CHCH 1.40E+39 -8.06 20200.0 !99DAV/LAW RRKM 100 atm C-----------------------------------------------------------------------------------------------------------------C C-------------------------------C2H2+CH3 = aC3H5 8.20E+53 -13.32 33200.0 !99DAV/LAW RRKM 0.1 atm C2H2 + CH3 = aC3H5 (2.68E+53, 149.57, -12.82) C-------------------------------C2H2+CH3 = aC3H5 3.64E+52 -12.46 36127.0 !99DAV/LAW RRKM 2 atm C-------------------------------C2H2+CH3 = aC3H5 1.04E+51 -11.89 36476.0 !99DAV/LAW RRKM 5 atm C-------------------------------C2H2+CH3 = aC3H5 4.40E+49 -11.40 36700.0 !99DAV/LAW RRKM 10 atm C-------------------------------C2H2+CH3 = aC3H5 3.80E+44 -9.63 37600.0 !99DAV/LAW RRKM 100 atm C--------------------------------------------------------------------------------------------------------------------C C------------------------------------------------Reactions of Vinylidene C--------------------------------------------------------------------------------------------------------------------C H2CC + H = C2H2 + H (1.000E+14, 0.000, 0.00) H2CC + OH = CH2CO + H (2.000E+13, 0.000, 0.00) H2CC + O2 = HCO + HCO (1.000E+13, 0.000, 0.00) H2CC + C2H2 (+ M) = C4H4 (+ M) (3.500E+05, -10.05, 2.055) LOW (1.400E+60, 31.05, -12.599) TROE (0.980, 56.0, 580.0, 4164.0) C---------------------------------H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ C---------------------------------C2H2/3.00/ C2H4/3.00/ H2CC + C2H4 = C4H6 (1.00E+12, 0.0, 0.0) C----------------------------------------------------------C C------------------------- Reactions of CH2CO/HCCOH C-----------------------------------------------------------------------------------------------------------------------C CH2CO + H (+ M) = CH2CHO (+ M) (3.300E+14, 35.58, -0.060) LOW (3.800E+41, 49.81, -7.640) TROE (0.337, 1707.0, 3200.0, 4131.0) C---------------------------------H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ C2H2/3.00/ C2H4/3.00/ CH2CO + H = HCCO + H2 (5.000E+13, 33.49, 0.000) CH2CO + H = CH3 + CO (1.500E+09, 11.26, 1.430) CH2CO + O = HCCO + OH (1.000E+13, 33.49, 0.000) CH2CO + O = CH2 + CO2 (1.750E+12, 5.65, 0.000) CH2CO + OH = HCCO + H2O (7.500E+12, 8.37, 0.000) HCCOH + H = CH2CO + H (1.000E+13, 0.000, 0.00) C------------------------------------------------------------C C--------------------------Reactions of C2H3 C-------------------------------------------------------------C C2H3 + H (+ M) = C2H4 (+ M) (6.080E+12, 1.17, 0.270) LOW (1.400E+30, 13.89, -3.860) TROE (0.7820, 207.50, 2663.00, 6095.00) C---------------------------------H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ C---------------------------------C2H2/3.00/ C2H4/3.00/ C2H3 + H = C2H2 + H2 (9.000E+13, 0.000, 0.00) C2H3 + H = H2CC + H2 (6.000E+13, 0.000, 0.00) C2H3 + O = CH2CO + H (4.800E+13, 0.000, 0.00) C2H3 + O = CH3 + CO (4.800E+13, 0.000, 0.00) C2H3 + OH = C2H2 + H2O (3.011E+13, 0.000, 0.00) C----2014---electrons----C2H3 + O2 = C2H2 + HO2 (1.340E+06, -1.60, 1.610) C----2014---electrons----C2H3 + O2 = CH2CHO + O (3.000E+11, 0.046, 0.290) C----2014---electrons----C2H3 + O2 = HCO + CH2O (4.600E+16, 4.23, -1.390) C2H3 + O2 = C2H2 + HO2 (4.470E+05, -1.60, 1.610) C2H3 + O2 = CH2CHO + O (1.210E+12, 0.04186, -0.290) C2H3 + O2 = HCO + CH2O (1.1400E+16, 4.31, -1.390) C-------------------------------------------------------------------C C2H3 + HO2 = CH2CHO + OH (1.000E+13, 0.000, 0.00) C2H3 + H2O2 = C2H4 + HO2 (1.210E+10, -2.49, 0.000) C2H3 + HCO = C2H4 + CO (9.033E+13, 0.000, 0.00) C2H3 + HCO = C2H3CHO (1.800E+13, 0.00, 0.0) C2H3 + CH3 = C2H2 + CH4 (3.920E+11, 0.000, 0.00) C2H3 + CH3 (+ M) = C3H6 (+ M) (2.500E+13, 0.000, 0.00) LOW (4.270E+58, 40.89, -11.940) TROE (0.175, 1340.6, 60000.0, 10139.8) C----------------------------------H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/C2H2/3.00/ C2H4/3.00/ C2H3 + CH3 = aC3H5 + H (1.500E+24, 77.93, -2.830) C--------------------------------------------------------------------------------------------------------------------------------------C C------------------------------------------C2H3 + C2H2 = C4H4 + H 7.20E+13 -0.48 6100. ! 10 Torr RRKM WAN/FRE C------------------------------------------C2H3 + C2H2 = C4H4 + H 5.00E+14 -0.71 6700. ! 20 Torr RRKM WAN/FRE C------------------------------------------C2H3 + C2H2 = C4H4 + H 4.60E+16 -1.25 8400. ! 90 Torr RRKM WAN/FRE C2H3 + C2H2 = C4H4 + H (2.00E+18, 44.37, -1.68) C------------------------------------------C2H3 + C2H2 = C4H4 + H 4.90E+16 -1.13 11800. ! 7600 Torr RRKM WAN/FRE C-----------------------------------------------------------------------------------------------------------------------------------------C C------------------------------------------C2H3 + C2H2 = nC4H5 1.10E+31 -7.14 5600. ! 10 Torr RRKM WAN/FRE C------------------------------------------C2H3 + C2H2 = nC4H5 1.10E+32 -7.33 6200. ! 20 Torr RRKM WAN/FRE C------------------------------------------C2H3 + C2H2 = nC4H5 2.40E+31 -6.95 5600. ! 90 Torr RRKM WAN/FRE C2H3 + C2H2 = nC4H5 (9.30E+38, 50.23, -8.76) C------------------------------------------C2H3 + C2H2 = nC4H5 8.10E+37 -8.09 13400. ! 7600 Torr RRKM WAN/FRE C-------------------------------------------------------------------------------------------------------------------------------------------C C------------------------------------------C2H3 + C2H2 = iC4H5 5.00E+34 -8.42 7900. ! 10 Torr RRKM WAN/FRE C------------------------------------------C2H3 + C2H2 = iC4H5 2.10E+36 -8.78 9100. ! 20 Torr RRKM WAN/FRE C------------------------------------------C2H3 + C2H2 = iC4H5 1.00E+37 -8.77 9800. ! 90 Torr RRKM WAN/FRE C2H3 + C2H2 = iC4H5 (1.60E+46, 77.86, -10.98) C------------------------------------------C2H3 + C2H2 = iC4H5 5.10E+53 -12.64 28800. ! 7600 Torr RRKM WAN/FRE C----------------------------------------------------------------------------------------------------------------------------------------------C C------------------------------------------C2H3 + C2H3 = C4H6 7.00E+57 -13.82 17629. ! RRKM 20 Torr WAN/FRE C------------------------------------------C2H3 + C2H3 = C4H6 1.50E+52 -11.97 16056. ! RRKM 90 Torr WAN/FRE C2H3 + C2H3 = C4H6 (1.50E+42, 52.25, -8.84) C-----------------------------------------------------------------------------------------------------------------------------------------------C C------------------------------------------C2H3 + C2H3 = iC4H5 + H 1.50E+30 -4.95 12958. ! RRKM 20 Torr WAN/FRE C------------------------------------------C2H3 + C2H3 = iC4H5 + H 7.20E+28 -4.49 14273. ! RRKM 90 Torr WAN/FRE C2H3 + C2H3 = iC4H5 + H (1.20E+22, 57.16, -2.44) C------------------------------------------------------------------------------------------------------------------------------------------------C C-----------------------------------------C2H3 + C2H3 = nC4H5 + H 1.10E+24 -3.28 12395. ! RRKM 20 Torr WAN/FRE C-----------------------------------------C2H3 + C2H3 = nC4H5 + H 4.60E+24 -3.38 14650. ! RRKM 90 Torr WAN/FRE C2H3 + C2H3 = nC4H5 + H (2.40E+20, 64.30, -2.04) C-------------------------------------------------------------------------------------------------------------------------------------------------C C2H3 + C2H3 = C2H2 + C2H4 (9.600E+11, 0.00, 0.00) C--------------------------------------------------------------------------------------------------------------------------------------------------C C----------------------------------------- Reactions of CH2CHO C---------------------------------------------------------------------------------------------------------------------------------------------------C C-----------------------------------------CH2CHO = CH3+CO 2.340E+43 -10.099 45600.00 !RRKM 0.026 atm C-----------------------------------------CH2CHO = CH3+CO 7.200E+42 -9.521 47000.00 !RRKM 0.5 atm CH2CHO = CH3 + CO (7.800E+41, 196.32, -9.147) C-----------------------------------------CH2CHO = CH3+CO 1.200E+37 -7.456 46100.00 !RRKM 10 atm C------------------------------------------------------------------------------------------------------------------------------------------------------C CH2CHO + H (+ M) = CH3CHO (+ M) (1.000E+14, 0.000, 0.00) LOW (5.200E+39, 19.67, -7.297) TROE (0.55, 8900.0, 4350.0, 7244.0) C------------------------------------H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ C2H2/3.00/ C2H4/3.00/ CH2CHO + H = CH3CO + H (5.000E+12, 0.000, 0.00) CH2CHO + H = CH3 + HCO (9.000E+13, 0.000, 0.00) CH2CHO + H = CH2CO + H2 (2.000E+13, 16.74, 0.000) CH2CHO + O = CH2CO + OH (2.000E+13, 16.74, 0.000) CH2CHO + OH = CH2CO + H2O (1.000E+13, 8.37, 0.000) CH2CHO + O2 = CH2CO + HO2 (1.400E+11, 0.000, 0.00) CH2CHO + O2 = CH2O + CO + OH (1.800E+10, 0.000, 0.00) C----------------------------------------------------------------------------------------------------------------------------------------------------------C C-------------------------------------------Reactions of CH3CO C------------------------------------------------------------------------------------------------------------------------------------------------------------C CH3 + CO (+ M) = CH3CO (+ M) (4.850E+07, 25.74, 1.650) LOW (7.800E+30, 35.99, -5.395) TROE (0.258, 598.0, 21002.0, 1773.0) C-----------------------------------H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ C2H2/3.00/ C2H4/3.00/ CH3CO + H (+ M) = CH3CHO (+ M) (9.600E+13, 0.000, 0.00) LOW (3.850E+44, 23.02, -8.569) TROE (1.0000, 2900.0, 2900.0, 5132.0) C----------------------------------H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ C2H2/3.00/ C2H4/3.00/ CH3CO + H = CH3 + HCO (9.600E+13, 0.000, 0.00) CH3CO + O = CH2CO + OH (3.900E+13, 0.000, 0.00) CH3CO + O = CH3 + CO2 (1.500E+14, 0.000, 0.00) CH3CO + OH = CH2CO + H2O (1.200E+13, 0.000, 0.00) CH3CO + OH = CH3 + CO + OH (3.000E+13, 0.000, 0.00) CH3CO + HO2 = CH3 + CO2 + OH (3.000E+13, 0.000, 0.00) CH3CO + H2O2 = CH3CHO + HO2 (1.800E+11, 34.43, 0.000) C------------------------------------------------------------------------------------------------------------------------------------------------------------------C C----------------------------------------------Reactions of CH3CHO C-------------------------------------------------------------------------------------------------------------------------------------------------------------------C CH3 + HCO (+ M) = CH3CHO (+ M) (1.800E+13, 0.000, 0.00) LOW (2.200E+48, 21.35, -9.588) TROE (0.6173, 13.076, 2078.0, 5093.0) C--------------------------------------H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ C--------------------------------------C2H2/3.00/ C2H4/3.00/ CH3CHO + H = CH3CO + H2 (4.100E+09, 10.05, 1.160) CH3CHO + H = CH4 + HCO (5.000E+10, 0.0, 00.00) CH3CHO + O = CH3CO + OH (5.800E+12, 7.53, 0.000) CH3CHO + OH = CH3CO + H2O (2.350E+10, -4.65, 0.730) CH3CHO + CH3 = CH3CO + CH4 (2.000E-06, 10.29, 5.600) CH3CHO + HCO = CO + HCO + CH4 (8.000E+12, 43.53, 0.000) CH3CHO + O2 = CH3CO + HO2 (3.000E+13, 163.67, 0.000) C-----------------------------------------------------------------------------------------------------------------------------------------------------------------------C C-----------------------------------------------Reactions of CH2OCH2 (ethylene oxide) C------------------------------------------------------------------------------------------------------------------------------------------------------------------------C CH2OCH2 = CH3 + HCO (3.630E+13, 239.44, 0.000) CH2OCH2 = CH3CHO (7.260E+13, 239.44, 0.000) CH2OCH2 = CH4 + CO (1.210E+13, 239.44, 0.000) CH2OCH2 + H = CH2OCH + H2 (2.000E+13, 34.74, 0.000) CH2OCH2 + H = C2H3 + H2O (5.000E+09, 20.93, 0.000) CH2OCH2 + H = C2H4 + OH (9.510E+10, 20.93, 0.000) CH2OCH2 + O = CH2OCH + OH (1.910E+12, 21.98, 0.000) CH2OCH2 + OH = CH2OCH + H2O (1.780E+13, 15.11, 0.000) CH2OCH2 + CH3 = CH2OCH + CH4 (1.070E+12, 49.52, 0.000) C--------------------------------------------------------------------------------------------------------------------------------------------------------------------------C C----------------------------------------------- Reactions of CH2OCH C-------------------------------------------------------------------------------------------------------------C CH2OCH + M = CH3 + CO + M (3.160E+14, 50.23, 0.000) CH2OCH + M = CH2CHO + M (5.000E+09, 0.000, 0.00) CH2OCH + M = CH2CO + H + M (3.000E+13, 33.49, 0.000) C--------------------------------------------------------------------------------------------------------------C C------------------------------------------------ Reactions of C2H4 C--------------------------------------------------------------------------------------------------------------C C2H4 (+ M) = H2 + H2CC (+ M) (8.000E+12, 371.59, 0.440) LOW (7.000E+50, 418.01, -9.310) TROE (0.7345, 180.0, 1035.00, 5417.0) C---------------------------------------H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ C2H4 + H (+ M) = C2H5 (+ M) (1.367E+09, 5.67, 1.463) LOW (2.027E+39, 24.15, -6.642) TROE (-0.569, 299.0, 9147.0, -152.40) C----------------------------------------H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ C2H4 + H = C2H3 + H2 (5.070E+07, 54.21, 1.900) C2H4 + O = C2H3 + OH (1.510E+07, 15.66, 1.900) C2H4 + O = CH3 + HCO (1.920E+07, 0.92, 1.830) C2H4 + O = CH2 + CH2O (3.840E+05, 0.92, 1.830) C2H4 + OH = C2H3 + H2O (3.600E+06, 10.47, 2.000) C2H4 + HCO = C2H5 + CO (1.000E+07, 33.49, 2.000) C2H4 + CH = aC3H4 + H (3.000E+13, 0.000, 0.00) C2H4 + CH = pC3H4 + H (3.000E+13, 0.000, 0.00) C2H4 + CH2 = aC3H5 + H (2.000E+13, 25.12, 0.000) C2H4 + CH2* = H2CC + CH4 (5.000E+13, 0.000, 0.00) C2H4 + CH2* = aC3H5 + H (5.000E+13, 0.000, 0.00) C2H4 + CH3 = C2H3 + CH4 (2.270E+05, 38.51, 2.000) C2H4 + CH3 = nC3H7 (3.300E+11, 32.23, 0.00) C2H4 + C2H = C4H4 + H (1.200E+13, 0.000, 0.00) C2H4 + O2 = C2H3 + HO2 (4.220E+13, 254.51, 0.000) C--------------------------------------------------------------------------------------------------------------C C------------------------------------------C2H4+C2H3 = C4H7 1.21E+05 2.33 3680.0 !97WAN/FRE RRKM kinf C------------------------------------------C2H4+C2H3 = C4H7 1.23E+35 -7.76 9930.0 !97WAN/FRE RRKM 0.1 atm C2H4 + C2H3 = C4H7 (7.93E+38, 59.52, -8.47) C------------------------------------------C2H4+C2H3 = C4H7 2.99E+36 -7.40 15480.0 !97WAN/FRE RRKM 10 atm C---------------------------------------------------------------------------------------------------------------C C2H4 + HO2 = CH2OCH2 + OH (2.820E+12, 71.58, 0.000) C---------------------------------------------------------------------------------------------------------------C C------------------------------------------- Reactions of C2H5 C---------------------------------------------------------------------------------------------------------------C C2H5 + H (+ M) = C2H6 (+ M) (5.210E+17, 6.61, -0.990) LOW (1.990E+41, 27.98, -7.080) TROE (0.8422, 125.0, 2219.00, 6882.0) C-----------------------------------H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ C2H5 + H = C2H4 + H2 (2.000E+12, 0.000, 0.00) C2H5 + O = CH3 + CH2O (1.604E+13, 0.000, 0.00) C2H5 + O = CH3CHO + H (8.020E+13, 0.000, 0.00) C2H5 + O2 = C2H4 + HO2 (2.000E+10, 0.000, 0.00) C2H5 + HO2 = C2H6 + O2 (3.000E+11, 0.000, 0.00) C2H5 + HO2 = C2H4 + H2O2 (3.000E+11, 0.000, 0.00) C2H5 + HO2 = CH3 + CH2O + OH (2.400E+13, 0.000, 0.00) C2H5 + H2O2 = C2H6 + HO2 (8.700E+09, 4.08, 0.000) C2H5 + CH3 (+ M) = C3H8 (+ M) (4.90E+14, 0.0, -0.50) LOW (6.80E+61, 25.12, -13.42) TROE (1.000, 1000.0, 1433.9, 5328.8) C------------------------------------H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ C2H5 + C2H3 (+ M) = C4H81 (+ M) (1.50E+13, 0.00, 0.0) LOW (1.55E+56, 37.61, -11.79) TROE (0.198, 2277.9, 60000.0, 5723.2) C------------------------------------H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ C------------------------------------C2H5+C2H3 = aC3H5+CH3 8.00E+25 -3.46 11775.0 !86TSA/HAM RRKM 0.1 atm C2H5 + C2H3 = aC3H5 + CH3 (3.90E+32, 82.66, -5.22) C------------------------------------C2H5+C2H3 = aC3H5+CH3 3.90E+29 -4.24 22311.0 !86TSA/HAM RRKM 10 atm C--------------------------------------------------------------------------------------------------------------------------C C------------------------------------- Reactions of C2H6 C--------------------------------------------------------------------------------------------------------------------------C C2H6 + H = C2H5 + H2 (1.15E+08, 31.52, 1.900) C2H6 + O = C2H5 + OH (8.98E+07, 23.82, 1.920) C2H6 + OH = C2H5 + H2O (3.54E+06, 3.64, 2.120) C2H6 + CH2* = C2H5 + CH3 (4.00E+13, -2.30, 0.000) C2H6 + CH3 = C2H5 + CH4 ( 6.14E+06, 43.74, 1.740) C---------------------------------------------------------------------------------------------------------------------------C C------------------------------------- Reactions of C3H2 C--------------------------------------------------------------------------------------------------------------------------C C-------------------------------------C2H2 + CH = C3H2 + H 3.00E+13 0.0 0. C-------------------------------------C3H2 + O = C2H2 + CO 6.80E+13 0.0 0. C-------------------------------------C3H2 + OH = HCO + C2H2 6.80E+13 0.0 0. C-------------------------------------C3H2 + O2 = HCCO + H + CO 2.00E+12 0.0 1000. C-------------------------------------C3H2 + CH = C4H2 + H 5.00E+13 0.0 0. C-------------------------------------C3H2 + CH2 = nC4H3 + H 5.00E+13 0.0 0. C-------------------------------------C3H2 + CH3 = C4H4 + H 5.00E+12 0.0 0. C-------------------------------------C3H2 + HCCO = nC4H3 + CO 1.00E+13 0.0 0. C-------------------------------------C3H2 + H = C3H3 1.00E+13 0.0 0. C-------------------------------------C3H3 + H = C3H2 + H2 5.00E+13 0.0 1000. C-------------------------------------C3H3 + OH = C3H2 + H2O 2.00E+13 0.0 0. C-------------------------------------C4H2 + O = C3H2 + CO 2.70E+13 0.0 1720. C-------------------------------------C6H3 + O2 => CO + C3H2 + HCCO 5.00E+11 0.0 0. C--------------------------------------------------------------------------------------------------------------------C C--------------------------------------- Reactions of C3H3 C--------------------------------------------------------------------------------------------------------------------C C----2009----dup----C3H3 + H = pC3H4 (1.50E+13, 0.0, 0.0) C----2009----dup----C3H3 + H = aC3H4 (2.50E+12, 0.0, 0.0) C3H3 + O = CH2O + C2H (2.00E+13, 0.0, 0.0) C3H3 + O2 = CH2CO + HCO (3.00E+10, 12.01, 0.0) C3H3 + HO2 = OH + CO + C2H3 (8.00E+11, 0.0, 0.0) C3H3 + HO2 = aC3H4 + O2 (3.00E+11, 0.0, 0.0) C3H3 + HO2 = pC3H4 + O2 (2.50E+12, 0.0, 0.0) C3H3 + HCO = aC3H4 + CO (2.50E+13, 0.0, 0.0) C3H3 + HCO = pC3H4 + CO (2.50E+13, 0.0, 0.0) C3H3 + HCCO = C4H4 + CO (2.50E+13, 0.0, 0.0) C3H3 + CH = iC4H3 + H (5.00E+13, 0.0, 0.0) C3H3 + CH2 = C4H4 + H (5.00E+13, 0.0, 0.0) C3H3 + CH3 (+ M) = C4H612 (+ M) (1.50E+12, 0.0, 0.0) LOW (2.60E+57, 40.89, -11.94) TROE (0.175, 1340.6, 60000.0, 9769.8) C--------------------------------------H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ C3H3 + C2H2 = c-C5H5 (6.870E+55, 175.92, -12.5) C3H3 + C3H3 => A1- + H (5.000E+12, 0.0, 0.0) C3H3 + C3H3 => A1 (2.000E+12, 0.0, 0.0) C3H3 + C4H4 = A1CH2 (6.53E+5, -19.30, 1.28) C3H3 + C4H6 = A1CH3 + H (6.53E+5, -19.30, 1.28) C---------------------------------------------------------------------------------------C C-----------------------------------------Reactions of aC3H4 C---------------------------------------------------------------------------------------C aC3H4 + H = C3H3 + H2 (1.30E+06, 23.02, 2.0) C---------------------------------------------------------------------------------------C C-----------------------------------------aC3H4+H = CH3CHCH 1.10E+30 -6.52 15200.0 !99DAV/LAW RRKM 0.1 atm aC3H4 + H = CH3CHCH (5.40E+29, 68.23, -6.09) C-----------------------------------------aC3H4+H = CH3CHCH 2.60E+31 -6.23 18700.0 !99DAV/LAW RRKM 10 atm C-----------------------------------------aC3H4+H = CH3CHCH 3.20E+31 -5.88 21500.0 !99DAV/LAW RRKM 100 atm C----------------------------------------------------------------------------------------C C-----------------------------------------aC3H4+H = CH3CCH2 9.20E+38 -8.65 7000.0 !99DAV/LAW RRKM 0.1 atm aC3H4 + H = CH3CCH2 (9.46E+42, 46.84, -9.43) C-----------------------------------------aC3H4+H = CH3CCH2 8.47E+43 -9.59 12462.0 !99DAV/LAW RRKM 2 atm C-----------------------------------------aC3H4+H = CH3CCH2 6.98E+44 -9.70 14032.0 !99DAV/LAW RRKM 5 atm C-----------------------------------------aC3H4+H = CH3CCH2 1.50E+45 -9.69 15100.0 !99DAV/LAW RRKM 10 atm C-----------------------------------------aC3H4+H = CH3CCH2 1.80E+43 -8.78 16800.0 !99DAV/LAW RRKM 100 atm C----------------------------------------------------------------------------------------C C-----------------------------------------aC3H4+H = aC3H5 9.60E+61 -14.67 26000.0 !99DAV/LAW RRKM 0.1 atm aC3H4 + H = aC3H5 (1.52E+59, 112.81, -13.54) C-----------------------------------------aC3H4+H = aC3H5 3.78E+57 -12.98 26785.0 !99DAV/LAW RRKM 2 atm C-----------------------------------------aC3H4+H = aC3H5 7.34E+54 -12.09 26187.0 !99DAV/LAW RRKM 5 atm C-----------------------------------------aC3H4+H = aC3H5 2.40E+52 -11.30 25400.0 !99DAV/LAW RRKM 10 atm C-----------------------------------------aC3H4+H = aC3H5 6.90E+41 -8.06 21300.0 !99DAV/LAW RRKM 100 atm C-----------------------------------------------------------------------------------------C aC3H4 + O = C2H4 + CO (2.00E+07, 4.186, 1.8) aC3H4 + OH = C3H3 + H2O (5.30E+06, 8.37, 2.0) aC3H4 + CH3 = C3H3 + CH4 (1.30E+12, 32.23, 0.00) aC3H4 + CH3 = iC4H7 (2.00E+11, 31.39, 0.00) aC3H4 + C2H = C2H2 + C3H3 (1.00E+13, 0.0, 0.0) C------------------------------------------------------------------------------------------C C---------------------------------------- Reactions of pC3H4 C------------------------------------------------------------------------------------------C C-----------------------------------------pC3H4 = cC3H4 1.73E+12 0.31 60015.0 !99DAV/LAW RRKM kinf C-----------------------------------------pC3H4 = cC3H4 3.40E+46 -10.97 68900.0 !99DAV/LAW RRKM 0.1 atm C-----------------------------------------pC3H4 = cC3H4 2.84E+45 -10.45 69284.0 !99DAV/LAW RRKM 0.4 atm pC3H4 = cC3H4 (1.20E+44, 289.88, -9.92) C------------------------------------pC3H4 = cC3H4 5.47E+42 -9.43 69089.0 !99DAV/LAW RRKM 2 atm C------------------------------------pC3H4 = cC3H4 3.92E+40 -8.69 68706.0 !99DAV/LAW RRKM 5 atm C------------------------------------pC3H4 = cC3H4 5.30E+38 -8.06 68300.0 !99DAV/LAW RRKM 10 atm C------------------------------------pC3H4 = cC3H4 2.80E+31 -5.69 66400.0 !99DAV/LAW RRKM 100 atm C---------------------------------------------------------------------------------------------C C------------------------------------pC3H4 = aC3H4 6.40E+61 -14.59 88200.0 !99DAV/LAW RRKM 0.1 atm C------------------------------------pC3H4 = aC3H4 5.81E+62 -14.63 91211.0 !99DAV/LAW RRKM 0.4 atm pC3H4 = aC3H4 (5.15E+60, 381.42, -13.93) C------------------------------------pC3H4 = aC3H4 7.64E+59 -13.59 91817.0 !99DAV/LAW RRKM 2 atm C------------------------------------pC3H4 = aC3H4 3.12E+58 -13.07 92680.0 !99DAV/LAW RRKM 5 atm C------------------------------------pC3H4 = aC3H4 1.90E+57 -12.62 93300.0 !99DAV/LAW RRKM 10 atm C------------------------------------pC3H4 = aC3H4 1.40E+52 -10.86 95400.0 !99DAV/LAW RRKM 100 atm C----------------------------------------------------------------------------------------------C C------------------------------------pC3H4+H = aC3H4+H 2.30E+15 -0.26 7600.0 !99DAV/LAW RRKM 0.1 atm pC3H4 + H = aC3H4 + H (6.27E+17, 42.19, -0.91) C------------------------------------pC3H4+H = aC3H4+H 1.50E+18 -1.00 10756.0 !99DAV/LAW RRKM 2 atm C------------------------------------pC3H4+H = aC3H4+H 1.93E+18 -1.01 11523.0 !99DAV/LAW RRKM 5 atm C------------------------------------pC3H4+H = aC3H4+H 3.10E+22 -2.18 14800.0 !99DAV/LAW RRKM 10 atm C------------------------------------pC3H4+H = aC3H4+H 6.40E+27 -3.58 21200.0 !99DAV/LAW RRKM 100 atm C---------------------------------------------------------------------------------------------C C------------------------------------pC3H4+H = CH3CCH2 4.60E+44 -10.21 10200.0 !99DAV/LAW RRKM 0.1 atm pC3H4 + H = CH3CCH2 (1.66E+47, 57.31, -10.58) C------------------------------------pC3H4+H = CH3CCH2 5.04E+47 -10.61 14707.0 !99DAV/LAW RRKM 2 atm C------------------------------------pC3H4+H = CH3CCH2 9.62E+47 -10.55 15910.0 !99DAV/LAW RRKM 5 atm C------------------------------------pC3H4+H = CH3CCH2 7.00E+47 -10.40 16600.0 !99DAV/LAW RRKM 10 atm C------------------------------------pC3H4+H = CH3CCH2 3.20E+44 -9.11 17400.0 !99DAV/LAW RRKM 100 atm C--------------------------------------------------------------------------------------------C C------------------------------------pC3H4+H = CH3CHCH 1.00E+25 -5.00 1800.0 !99DAV/LAW RRKM 0.1 atm pC3H4 + H = CH3CHCH (5.50E+28, 17.99, -5.74) C------------------------------------pC3H4+H = CH3CHCH 1.00E+34 -6.88 8900.0 !99DAV/LAW RRKM 10 atm C------------------------------------pC3H4+H = CH3CHCH 9.70E+37 -7.63 13800.0 !99DAV/LAW RRKM 100 atm C---------------------------------------------------------------------------------------------C C------------------------------------pC3H4+H = aC3H5 1.10E+60 -14.56 28100.0 !99DAV/LAW RRKM 0.1 atm pC3H4 + H = aC3H5 (4.91E+60, 132.46, -14.37) C------------------------------------pC3H4+H = aC3H5 3.04E+60 -14.19 32642.0 !99DAV/LAW RRKM 2 atm C------------------------------------pC3H4+H = aC3H5 9.02E+59 -13.89 33953.0 !99DAV/LAW RRKM 5 atm C------------------------------------pC3H4+H = aC3H5 2.20E+59 -13.61 34900.0 !99DAV/LAW RRKM 10 atm C------------------------------------pC3H4+H = aC3H5 1.60E+55 -12.07 37500.0 !99DAV/LAW RRKM 100 atm C----------------------------------------------------------------------------------------------C pC3H4 + H = C3H3 + H2 (1.30E+06, 23.02, 2.0) pC3H4 + C3H3 = aC3H4 + C3H3 (6.14E+06, 43.74, 1.74) pC3H4 + O = HCCO + CH3 (0.73E+13, 9.42, 0.0) pC3H4 + O = C2H4 + CO (1.00E+13, 9.42, 0.0) pC3H4 + OH = C3H3 + H2O (1.00E+06, 0.419, 2.0) pC3H4 + C2H = C2H2 + C3H3 (1.00E+13, 0.0, 0.0) pC3H4 + CH3 = C3H3 + CH4 (1.80E+12, 32.23, 0.0) C-----------------------------------------------------------------------------------------------C C------------------------------------Reactions of cC3H4 C-----------------------------------------------------------------------------------------------C C------------------------------------cC3H4 = aC3H4 1.98E+12 0.56 42240.0 !99DAV/LAW RRKM kinf C------------------------------------cC3H4 = aC3H4 2.30E+39 -8.81 47800.0 !99DAV/LAW RRKM 0.1 atm C------------------------------------cC3H4 = aC3H4 7.59E+40 -9.07 48831.0 !99DAV/LAW RRKM 0.4 atm cC3H4 = aC3H4 (4.89E+41, 207.60, -9.17) C------------------------------------cC3H4 = aC3H4 8.81E+41 -9.15 50073.0 !99DAV/LAW RRKM 2 atm C------------------------------------cC3H4 = aC3H4 4.33E+41 -8.93 50475.0 !99DAV/LAW RRKM 5 atm C------------------------------------cC3H4 = aC3H4 7.20E+40 -8.60 50600.0 !99DAV/LAW RRKM 10 atm C------------------------------------cC3H4 = aC3H4 1.60E+35 -6.64 49500.0 !99DAV/LAW RRKM 100 atm C-----------------------------------------------------------------------------------------------C C------------------------------------Reactions of allyl C-----------------------------------------------------------------------------------------------C aC3H5 + H (+ M) = C3H6 (+ M) (2.00E+14, 0.00, 0.0) LOW (1.33E+60, 24.98, -12.00) TROE (0.020, 1096.6, 1096.6, 6859.5) C--------------------------------H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ C------------------------------------------------------------------------------------------------C aC3H5 + H = aC3H4 + H2 (1.80E+13, 0.00, 0.0) aC3H5 + O = C2H3CHO + H (6.00E+13, 0.00, 0.0) C-------------------------------------------------------------------------------------------------C C-----------------------------------aC3H5+OH = C2H3CHO+H+H 5.30E+37 -6.71 29306.0 !91TSA RRKM 0.1 atm aC3H5 + OH = C2H3CHO + H + H (4.20E+32, 126.11, -5.16) C-----------------------------------aC3H5+OH = C2H3CHO+H+H 1.60E+20 -1.56 26330.0 !91TSA RRKM 10 atm C---------------------------------------------------------------------------------------------------C aC3H5 + OH = aC3H4 + H2O (6.00E+12, 0.00, 0.0) C---------------------------------------------------------------------------------------------------C aC3H5 + O2 = aC3H4 + HO2 (4.99E+15, 93.88, -1.40) C-----------------------------------aC3H5+O2 = aC3H4+HO2 2.18E+21 -2.85 30755.0 !93BOZ/DEA RRKM 10 atm C----------------------------------------------------------------------------------------------------C aC3H5 + O2 = CH3CO + CH2O (1.19E+15, 84.26, -1.01) C-----------------------------------aC3H5+O2 = CH3CO+CH2O 7.14E+15 -1.21 21046.0 !93BOZ/DEA RRKM 10 atm C-----------------------------------------------------------------------------------------------------C aC3H5 + O2 = C2H3CHO + OH (1.82E+13, 95.69, -0.41) C-----------------------------------aC3H5+O2 = C2H3CHO+OH 2.47E+13 -0.45 23017.0 !93BOZ/DEA RRKM 10 atm C------------------------------------------------------------------------------------------------------C aC3H5 + HO2 = C3H6 + O2 (2.66E+12, 0.00, 0.0) aC3H5 + HO2 = OH + C2H3 + CH2O (6.6E+12, 0.0, 0.0) aC3H5 + HCO = C3H6 + CO (6.00E+13, 0.00, 0.0) C------------------------------------------------------------------------------------------------------C aC3H5 + CH3 (+ M) = C4H81 (+ M) (1.00E+14, -1.09, -0.32) LOW (3.91E+60, 26.16, -12.81) TROE (0.104, 1606.0, 60000.0, 6118.4) C------------------------------------H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ aC3H5 + CH3 = aC3H4 + CH4 (3.00E+12, -0.548, -0.32) C------------------------------------aC3H5 = CH3CCH2 3.90E+59 -15.42 75400.0 !99DAV/LAW RRKM 0.1 atm aC3H5 = CH3CCH2 (7.06E+56, 317.58, -14.08) C------------------------------------aC3H5 = CH3CCH2 4.80E+55 -13.59 75949.0 !99DAV/LAW RRKM 2 atm C------------------------------------aC3H5 = CH3CCH2 4.86E+53 -12.81 75883.0 !99DAV/LAW RRKM 5 atm C------------------------------------aC3H5 = CH3CCH2 6.40E+51 -12.12 75700.0 !99DAV/LAW RRKM 10 atm C------------------------------------aC3H5 = CH3CCH2 2.80E+43 -9.27 74000.0 !99DAV/LAW RRKM 100 atm C--------------------------------------------------------------------------------------------------------C C------------------------------------aC3H5 = CH3CHCH 1.30E+55 -14.53 73800.0 !99DAV/LAW RRKM 0.1 atm aC3H5 = CH3CHCH (5.00E+51, 306.83, -13.02) C------------------------------------aC3H5 = CH3CHCH 9.70E+48 -11.73 73700.0 !99DAV/LAW RRKM 10 atm C------------------------------------aC3H5 = CH3CHCH 4.86E+44 -9.84 73400.0 !99DAV/LAW RRKM 100 atm C---------------------------------------------------------------------------------------------------------C C------------------------------------aC3H5+C2H2 = C5H6+H 3.97E+14 0.00 0 24892.0 !91TSA aC3H5 + C2H2 = lC5H7 (8.38E+30, 53.68, -6.242) C----------------------------------------------------------------------------------------------------------C C-------------------------------------- Reactions of CH3CCH2 C----------------------------------------------------------------------------------------------------------C C------------------------------------CH3CCH2 = CH3CHCH 1.60E+44 -12.16 52200.0 !99DAV/LAW RRKM 0.1 atm CH3CCH2 = CH3CHCH (1.50E+48, 225.63, -12.71) C------------------------------------CH3CCH2 = CH3CHCH 5.10E+52 -13.37 57200.0 !99DAV/LAW RRKM 10 atm C------------------------------------CH3CCH2 = CH3CHCH 5.80E+51 -12.43 59200.0 !99DAV/LAW RRKM 100 atm C-----------------------------------------------------------------------------------------------------------C CH3CCH2 + H = pC3H4 + H2 (3.34E+12, 0.00, 0.0) CH3CCH2 + O = CH3 + CH2CO (6.00E+13, 0.00, 0.0) CH3CCH2 + OH = CH3 + CH2CO + H (5.00E+12, 0.00, 0.0) CH3CCH2 + O2 = CH3CO + CH2O (1.00E+11, 0.00, 0.0) CH3CCH2 + HO2 = CH3 + CH2CO + OH (2.0E+13, 0.0, 0.0) CH3CCH2 + HCO = C3H6 + CO (9.00E+13, 0.00, 0.0) CH3CCH2 + CH3 = pC3H4 + CH4 (1.00E+11, 0.00, 0.0) CH3CCH2 + CH3 = iC4H8 ( 2.00E+13, 0.00, 0.0) C-------------------------------------------------------------------------------------------------------------C C---------------------------------------Reactions of CH3CHCH C-------------------------------------------------------------------------------------------------------------C CH3CHCH + H = pC3H4 + H2 (3.34E+12, 0.00, 0.0) CH3CHCH + O = C2H4 + HCO (6.00E+13, 0.00, 0.0) CH3CHCH + OH = C2H4 + HCO + H (5.00E+12, 0.00, 0.0) CH3CHCH + O2 = CH3CHO + HCO (1.00E+11, 0.00, 0.0) CH3CHCH + HO2 = C2H4 + HCO + OH (2.00E+13, 0.00, 0.0) CH3CHCH + HCO = C3H6 + CO (9.00E+13, 0.00, 0.0) CH3CHCH + CH3 = pC3H4 + CH4 (1.00E+11, 0.00, 0.0) C-------------------------------------------------------------------------------------------------------------C C--------------------------------------Reactions of C3H6 C-------------------------------------------------------------------------------------------------------------C C3H6 + H (+ M) = nC3H7 (+ M) (1.33E+13, 13.65, 0.00) LOW (6.26E+38, 29.30, -6.66) TROE (1.000, 1000.0, 1310.0, 48097.0) C----------------------------------H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ C3H6 + H (+ M) = iC3H7 (+ M) (1.33E+13, 6.53, 0.00) LOW (8.70E+42, 19.77, -7.50) TROE (1.000, 1000.0, 645.4, 6844.3) C-----------------------------------H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ C-----------------------------------------------------------------------------------------------------------C C------------------------------------C3H6+H = C2H4+CH3 8.80E+16 -1.05 6461.0 !91TSA RRKM 0.1 atm C3H6 + H = C2H4 + CH3 (8.00E+21, 46.79, -2.39) C------------------------------------C3H6+H = C2H4+CH3 3.30E+24 -3.04 15610.0 !91TSA RRKM 10 atm C------------------------------------------------------------------------------------------------------------C C3H6 + H = aC3H5 + H2 (1.73E+05, 10.42, 2.50) C3H6 + H = CH3CCH2 + H2 (4.00E+05, 40.98, 2.50) C3H6 + H = CH3CHCH + H2 (8.04E+05, 51.42, 2.50) C3H6 + O = CH2CO + CH3 + H (0.80E+08, 1.38, 1.65) C3H6 + O = C2H3CHO + H + H (0.40E+08, 1.38, 1.65) C3H6 + O = C2H5 + HCO (3.50E+07, -4.07, 1.65) C3H6 + O = aC3H5 + OH (1.80E+11, 24.61, 0.70) C3H6 + O = CH3CCH2 + OH (6.00E+10, 31.94, 0.70) C3H6 + O = CH3CHCH + OH (1.21E+11, 37.51, 0.70) C3H6 + OH = aC3H5 + H2O (3.10E+06, -1.25, 2.00) C3H6 + OH = CH3CCH2 + H2O (1.10E+06, 6.07, 2.00) C3H6 + OH = CH3CHCH + H2O (2.14E+06, 11.63, 2.00) C3H6 + HO2 = aC3H5 + H2O2 (9.60E+03, 58.23, 2.60) C3H6 + CH3 = aC3H5 + CH4 (2.20E+00, 23.76, 3.50) C3H6 + CH3 = CH3CCH2 + CH4 (8.40E-01, 48.81, 3.50) C3H6 + CH3 = CH3CHCH + CH4 (1.35E+00, 53.78, 3.50) C3H6 + C2H3 = C4H6 + CH3 (7.23E+11, 20.93, 0.0) C3H6 + HO2 = CH3CHOCH2 + OH (1.09E+12, 59.44, 0.00) C------------------------------------------------------------------------------------------------------C C---------------------------------------- Reactions of C2H3CHO C-------------------------------------------------------------------------------------------------------C C2H3CHO + H = C2H4 + HCO (1.08E+11, 24.36, 0.454) C2H3CHO + O = C2H3 + OH + CO (3.00E+13, 14.82, 0.00) C2H3CHO + O = CH2O + CH2CO (1.90E+07, 0.92, 1.80) C2H3CHO + OH = C2H3 + H2O + CO (3.43E+09, -1.87, 1.18) C2H3CHO + CH3 = CH2CHCO + CH4 (2.00E+13, 46.05, 0.0) C2H3CHO + C2H3 = C4H6 + HCO (2.80E+21, 61.62, -2.44) C--------------------------------------------------------------------------------------------------------C C----------------------------------------Reactions of CH2CHCO C--------------------------------------------------------------------------------------------------------C CH2CHCO = C2H3 + CO (1.00E+14, 113.02, 0.000) CH2CHCO + H = C2H3CHO (1.00E+14, 0.000, 0.00) C--------------------------------------------------------------------------------------------------------C C----------------------------------------Reactions of CH3CHOCH2 C--------------------------------------------------------------------------------------------------------C CH3CHOCH2 = CH3CH2CHO (1.840E+14, 244.88, 0.000) CH3CHOCH2 = C2H5 + HCO (2.450E+13, 244.88, 0.000) CH3CHOCH2 = CH3 + CH2CHO (2.450E+13, 246.14, 0.000) CH3CHOCH2 = CH3COCH3 (1.010E+14, 250.74, 0.000) CH3CHOCH2 = CH3 + CH3CO (4.540E+13, 250.74, 0.000) C-------------------------------------------------------------------------------------------------------C C----------------------------------------Reactions of iC3H7 C--------------------------------------------------------------------------------------------------------C iC3H7 + H (+ M) = C3H8 (+ M) (2.40E+13, 0.00, 0.0) LOW (1.70E+58, 47.15, -12.08) TROE (0.649, 1213.1, 1213.1, 13369.7) C---------------------------------H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ C---------------------------------iC3H7+H = CH3+C2H5 5.90E+23 -2.81 10009.0 !88TSA RRKM 0.1 atm iC3H7 + H = CH3 + C2H5 (1.40E+28, 66.62, -3.94) C---------------------------------iC3H7+H = CH3+C2H5 4.00E+24 -2.83 17542.0 !88TSA RRKM 10 atm C---------------------------------------------------------------------------------------------------------C iC3H7 + H = C3H6 + H2 (3.20E+12, 0.00, 0.0) iC3H7 + O = CH3CHO + CH3 (9.60E+13, 0.00, 0.0) iC3H7 + OH = C3H6 + H2O (2.40E+13, 0.00, 0.0) iC3H7 + O2 = C3H6 + HO2 (1.30E+11, 0.00, 0.0) iC3H7 + HO2 = CH3CHO + CH3 + OH (2.40E+13, 0.00, 0.0) iC3H7 + HCO = C3H8 + CO (1.20E+14, 0.00, 0.0) iC3H7 + CH3 = CH4 + C3H6 (2.20E+14, 0.0, -0.68) C------------------------------------------------------------------------------------C C----------------------------------------Reactions of nC3H7 C------------------------------------------------------------------------------------C nC3H7 + H (+ M) = C3H8 (+ M) (3.60E+13, 0.0, 0.0) LOW (3.01E+48, 24.42, -9.32) TROE (0.498, 1314.0, 1314.0, 50000.0) C--------------------------------H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ C--------------------------------nC3H7+H = C2H5+CH3 3.40E+18 -1.33 5386.0 !88TSA RRKM 0.1 atm nC3H7 + H = C2H5 + CH3 (3.70E+24, 52.35, -2.92) C--------------------------------nC3H7+H = C2H5+CH3 3.10E+27 -3.59 19059.0 !88TSA RRKM 10 atm C-------------------------------------------------------------------------------------C nC3H7 + H = C3H6 + H2 (1.80E+12, 0.00, 0.0) nC3H7 + O = C2H5 + CH2O (9.60E+13, 0.00, 0.0) nC3H7 + OH = C3H6 + H2O (2.40E+13, 0.00, 0.0) nC3H7 + O2 = C3H6 + HO2 (9.00E+10, 0.00, 0.0) nC3H7 + HO2 = C2H5 + OH + CH2O (2.40E+13, 0.00, 0.0) nC3H7 + HCO = C3H8 + CO (6.00E+13, 0.00, 0.0) nC3H7 + CH3 = CH4 + C3H6 (1.10E+13, 0.00, 0.0) C-------------------------------------------------------------------------------------C C-----------------------------------------Reactions of C3H8 C-------------------------------------------------------------------------------------C C3H8 + H = H2 + nC3H7 (1.30E+06, 28.28, 2.54) C3H8 + H = H2 + iC3H7 (1.30E+06, 18.72, 2.40) C3H8 + O = nC3H7 + OH (1.90E+05, 15.56, 2.68) C3H8 + O = iC3H7 + OH (4.76E+04, 8.82, 2.71) C3H8 + OH = nC3H7 + H2O (1.40E+03, 2.21, 2.66) C3H8 + OH = iC3H7 + H2O (2.70E+04, 1.65, 2.39) C3H8 + O2 = nC3H7 + HO2 (4.00E+13, 213.19, 0.00) C3H8 + O2 = iC3H7 + HO2 (4.00E+13, 199.21, 0.00) C3H8 + HO2 = nC3H7 + H2O2 (4.76E+04, 69.03, 2.55) C3H8 + HO2 = iC3H7 + H2O2 (9.64E+03, 58.23, 2.60) C3H8 + CH3 = CH4 + nC3H7 (9.03E-01, 29.94, 3.65) C3H8 + CH3 = CH4 + iC3H7 (1.51E+00, 22.94, 3.46) C-------------------------------------------------------------------------------------C C---------------------------------------------Reactions of C4H2 C--------------------------------------------------------------------------------------C C--------------------------------------C4H2 + H = nC4H3 1.70E+49 -11.67 12804.0 ! 20 Torr RRKM WAN/FRE C--------------------------------------C4H2 + H = nC4H3 3.30E+50 -11.80 15010.0 ! 90 Torr RRKM WAN/FRE C4H2 + H = nC4H3 (1.10E+42, 64.05, -8.72) C---------------------------------------------------------------------------------------C C--------------------------------------C4H2 + H = iC4H3 4.30E+45 -10.15 13250.0 ! 20 Torr RRKM WAN/FRE C--------------------------------------C4H2 + H = iC4H3 2.60E+46 -10.15 15500.0 ! 90 Torr RRKM WAN/FRE C4H2 + H = iC4H3 (1.10E+30, 45.21, -4.92) C---------------------------------------------------------------------------------------C C4H2 + OH = H2C4O + H (6.60E+12, -1.72, 0.0) C4H2 + C2H = C6H2 + H (9.60E+13, 0.0, 0.0) C---------------------------------------------------------------------------------------C C---------------------------------------C4H2 + C2H = C6H3 1.10E+30 -6.30 2790.0 ! 20 Torr RRKM WAN/FRE C---------------------------------------C4H2 + C2H = C6H3 1.30E+30 -6.12 2510.0 ! 90 Torr RRKM WAN/FRE C4H2 + C2H = n-C6H3 (4.50E+37, 29.72, -7.68) C4H2 + C2H = i-C6H3 (4.50E+37, 29.72, -7.68) C---------------------------------------------------------------------------------------C C--------------------------------------Reactions of H2C4O C---------------------------------------------------------------------------------------C H2C4O + H = C2H2 + HCCO (5.00E+13, 12.56, 0.0) H2C4O + OH = CH2CO + HCCO (1.00E+07, 8.37, 2.0) C---------------------------------------------------------------------------------------C C-------------------------------------- Reactions of nC4H3 C----------------------------------------------------------------------------------------C C------------------------------------nC4H3 = iC4H3 3.70E+61 -15.81 54890.0 ! 20 Torr RRKM WAN/FRE C------------------------------------nC4H3 = iC4H3 1.00E+51 -12.45 51000.0 ! 90 Torr RRKM WAN/FRE nC4H3 = iC4H3 (4.10E+43, 221.86, -9.49) C----------------------------------------------------------------------------------------C C------------------------------------nC4H3 + H = iC4H3 + H 2.40E+11 0.79 2410.0 ! 20 Torr RRKM WAN/FRE C------------------------------------nC4H3 + H = iC4H3 + H 9.20E+11 0.63 2990.0 ! 90 Torr RRKM WAN/FRE nC4H3 + H = iC4H3 + H (2.50E+20, 45.21, -1.67) C-----------------------------------------------------------------------------------------C C------------------------------------nC4H3 + H = C2H2 + H2CC 1.60E+19 -1.60 2220.0 ! 20 Torr RRKM WAN/FRE C------------------------------------nC4H3 + H = C2H2 + H2CC 1.30E+20 -1.85 2960.0 ! 90 Torr RRKM WAN/FRE nC4H3 + H = C2H2 + H2CC (6.30E+25, 41.92, -3.34) C------------------------------------------------------------------------------------------C C------------------------------------nC4H3 + H = C4H4 1.10E+42 -9.65 7000.0 ! 20 Torr RRKM WAN/FRE C------------------------------------nC4H3 + H = C4H4 1.10E+42 -9.65 7000.0 ! 90 Torr RRKM WAN/FRE nC4H3 + H = C4H4 (2.00E+47, 54.71, -10.26) C-------------------------------------------------------------------------------------------C nC4H3 + H = C4H2 + H2 (3.00E+13, 0.00, 0.0) nC4H3 + OH = C4H2 + H2O (2.00E+12, 0.00, 0.0) C-------------------------------------------------------------------------------------------C C------------------------------------nC4H3 + C2H2 = l-C6H4 + H 1.40E+15 -0.81 10000. ! 10 Torr RRKM WAN/FRE C------------------------------------nC4H3 + C2H2 = l-C6H4 + H 3.70E+16 -1.21 11100. ! 20 Torr RRKM WAN/FRE C------------------------------------nC4H3 + C2H2 = l-C6H4 + H 1.80E+19 -1.95 13200. ! 90 Torr RRKM WAN/FRE nC4H3 + C2H2 = l-C6H4 + H (2.50E+14, 44.37, -0.56) C------------------------------------nC4H3 + C2H2 = l-C6H4 + H 1.20E+17 -1.28 13700. ! 7600 Torr RRKM WAN/FRE C---------------------------------------------------------------------------------------------C C------------------------------------nC4H3 + C2H2 = A1- 1.40E+67 -17.42 23000. ! 10 Torr RRKM WAN/FRE C------------------------------------nC4H3 + C2H2 = A1- 2.30E+68 -17.65 24400. ! 20 Torr RRKM WAN/FRE C------------------------------------nC4H3 + C2H2 = A1- 9.80E+68 -17.58 26500. ! 90 Torr RRKM WAN/FRE nC4H3 + C2H2 = A1- (9.60E+70, 131.02, -17.77) C------------------------------------nC4H3 + C2H2 = A1- 1.90E+63 -15.25 30600. ! 7600 Torr RRKM WAN/FRE C---------------------------------------------------------------------------------------------------C C------------------------------------nC4H3 + C2H2 = o-C6H4 + H 9.20E+33 -6.57 15900. ! 10 Torr RRKM WAN/FRE C------------------------------------nC4H3 + C2H2 = o-C6H4 + H 1.90E+36 -7.21 17900. ! 20 Torr RRKM WAN/FRE C------------------------------------nC4H3 + C2H2 = o-C6H4 + H 3.50E+41 -8.63 23000. ! 90 Torr RRKM WAN/FRE nC4H3 + C2H2 = o-C6H4 + H (6.90E+46, 125.99, -10.01) C------------------------------------nC4H3 + C2H2 = o-C6H4 + H 3.10E+49 -10.59 37700. ! 7600 Torr RRKM WAN/FRE C---------------------------------------------------------------------------------------------C C-------------------------------------------------------Reactions of iC4H3 C---------------------------------------------------------------------------------------------C C------------------------------------iC4H3 + H = C2H2 + H2CC 2.40E+19 -1.60 2800.0 ! 20 Torr RRKM WAN/FRE C------------------------------------iC4H3 + H = C2H2 + H2CC 3.70E+22 -2.50 5140.0 ! 90 Torr RRKM WAN/FRE iC4H3 + H = C2H2 + H2CC (2.80E+23, 45.13, -2.55) C----------------------------------------------------------------------------------------------C C-------------------------------------iC4H3 + H = C4H4 4.20E+44 -10.27 7890.0 ! 20 Torr RRKM WAN/FRE C-------------------------------------iC4H3 + H = C4H4 5.30E+46 -10.68 9270.0 ! 90 Torr RRKM WAN/FRE iC4H3 + H = C4H4 (3.40E+43, 50.73, -9.01) C----------------------------------------------------------------------------------------------C iC4H3 + H = C4H2 + H2 (6.00E+13, 0.00, 0.0) iC4H3 + OH = C4H2 + H2O (4.00E+12, 0.00, 0.0) iC4H3 + O2 = HCCO + CH2CO (7.86E+16, 0.0, -1.8) C---------------------------------------------------------------------------------------------C C------------------------------------------------------Reactions of C4H4 C---------------------------------------------------------------------------------------------C C-------------------------------------C4H4 + H = nC4H5 1.20E+51 -12.57 12300. ! 10 Torr RRKM WAN/FRE C-------------------------------------C4H4 + H = nC4H5 4.20E+50 -12.34 12500. ! 20 Torr RRKM WAN/FRE C-------------------------------------C4H4 + H = nC4H5 1.10E+50 -11.94 13400. ! 90 Torr RRKM WAN/FRE C4H4 + H = nC4H5 (1.30E+51, 69.07, -11.92) C-------------------------------------C4H4 + H = nC4H5 6.20E+45 -10.08 15800. ! 7600 Torr RRKM WAN/FRE C----------------------------------------------------------------------------------------------C C-------------------------------------C4H4 + H = iC4H5 6.10E+53 -13.19 14200. ! 10 Torr RRKM WAN/FRE C-------------------------------------C4H4 + H = iC4H5 9.60E+52 -12.85 14300. ! 20 Torr RRKM WAN/FRE C-------------------------------------C4H4 + H = iC4H5 2.10E+52 -12.44 15500. ! 90 Torr RRKM WAN/FRE C4H4 + H = iC4H5 (4.90E+51, 74.09, -11.92) C-------------------------------------C4H4 + H = iC4H5 1.50E+48 -10.58 18800. ! 7600 Torr RRKM WAN/FRE C-----------------------------------------------------------------------------------------------C C4H4 + H = nC4H3 + H2 (6.65E+05, 51.24, 2.53) C4H4 + H = iC4H3 + H2 (3.33E+05, 38.68, 2.53) C4H4 + OH = nC4H3 + H2O (3.10E+07, 14.36, 2.0) C4H4 + OH = iC4H3 + H2O (1.55E+07, 1.79, 2.0) C4H4 + O = C3H3 + HCO (6.00E+08, -3.59, 1.45) C4H4 + C2H = l-C6H4 + H (1.20E+13, 0.0, 0.0) C----------------------------------------------------------------------------------------------C C------------------------------------Reactions of nC4H5 C-----------------------------------------------------------------------------------------------C C------------------------------------nC4H5 = iC4H5 2.40E+60 -16.08 47500. ! 10 Torr RRKM WAN/FRE C------------------------------------nC4H5 = iC4H5 1.30E+62 -16.38 49600. ! 20 Torr RRKM WAN/FRE C------------------------------------nC4H5 = iC4H5 4.90E+66 -17.26 55400. ! 90 Torr RRKM WAN/FRE nC4H5 = iC4H5 (1.50E+67, 247.39, -16.89) C------------------------------------nC4H5 = iC4H5 2.00E+60 -14.46 58600. ! 7600 Torr RRKM WAN/FRE C-----------------------------------------------------------------------------------------------C C------------------------------------nC4H5 + H = iC4H5 + H 1.00E+36 -6.26 17486. ! RRKM 20 Torr WAN/FRE C------------------------------------nC4H5 + H = iC4H5 + H 1.00E+34 -5.61 18476. ! RRKM 90 Torr WAN/FRE nC4H5 + H = iC4H5 + H (3.10E+26, 72.93, -3.35) C------------------------------------------------------------------------------------------------C nC4H5 + H = C4H4 + H2 (1.50E+13, 0.00, 0.0) nC4H5 + OH = C4H4 + H2O (2.00E+12, 0.00, 0.0) nC4H5 + HCO = C4H6 + CO (5.00E+12, 0.00, 0.0) nC4H5 + HO2 = C2H3 + CH2CO + OH (6.60E+12, 0.0, 0.0) nC4H5 + H2O2 = C4H6 + HO2 (1.21E+10, -2.49, 0.0) nC4H5 + HO2 = C4H6 + O2 (6.00E+11, 0.0, 0.0) nC4H5 + O2 = CH2CHCHCHO + O (3.00E+11, 0.046, 0.29) nC4H5 + O2 = HCO + C2H3CHO (9.20E+16, 4.23, -1.39) C--------------------------------------------------------------------------------------C C-----------------------------------nC4H5 + C2H2 = A1 + H 2.10E+15 -1.07 4800. ! 10 Torr RRKM WAN/FRE C-----------------------------------nC4H5 + C2H2 = A1 + H 2.10E+15 -1.07 4800. ! 20 Torr RRKM WAN/FRE C-----------------------------------nC4H5 + C2H2 = A1 + H 2.10E+15 -1.07 4800. ! 90 Torr RRKM WAN/FRE nC4H5 + C2H2 = A1 + H (1.60E+16, 22.60, -1.33) C-----------------------------------nC4H5 + C2H2 = A1 + H 1.60E+18 -1.88 7400. ! 7600 Torr RRKM WAN/FRE C---------------------------------------------------------------------------------------C C----dup----nC4H5 + C2H3 = A1 + H2 (1.84E-13, -15.12, 7.07) C-----------------------------------nC4H5+C4H4 =C6H5C2H3+H 3.16E+11 0.0 600. !84COL/BIT C----------------------------------------------------------------------------------------C C------------------------------------Reactions of iC4H5 C----------------------------------------------------------------------------------------C iC4H5 + H = C4H4 + H2 (3.0E+13, 0.00, 0.0) iC4H5 + H = C3H3 + CH3 (2.00E+13, 8.37, 0.0) iC4H5 + OH = C4H4 + H2O (4.0E+12, 0.00, 0.0) iC4H5 + HCO = C4H6 + CO (5.00E+12, 0.0, 0.0) iC4H5 + HO2 = C4H6 + O2 (6.000E+11, 0.00, 0.0) iC4H5 + HO2 = C2H3 + CH2CO + OH (6.60E+12, 0.0, 0.0) iC4H5 + H2O2 = C4H6 + HO2 (1.21E+10, -2.49, 0.000) iC4H5 + O2 = CH2CO + CH2CHO (2.16E+10, 10.47, 0.00) C------------------------------------iC4H5+C4H4 =C6H5C2H3+H 5.000E+14 0.0 25000. !Estimated C----------------------------------------------------------------------------------------C C--------------------------------------Reactions of C4H5-2 C-----------------------------------------------------------------------------------------C C4H5-2 = iC4H5 (1.5E+67, 247.39, -16.89) iC4H5 + H = C4H5-2 + H (3.1E+26, 72.93, -3.35) C4H5-2 + HO2 = OH + C2H2 + CH3CO (8.00E+11, 0.0, 0.0) C4H5-2 + O2 = CH3CO + CH2CO (2.16E+10, 10.47, 0.00) C4H5-2 + C2H2 = A1 + H (5.00E+14, 104.65, 0.00) C4H5-2 + C2H4 = c-C5H6 + CH3 (5.00E+14, 104.65, 0.000) C---------------------------------------------------------------------------------------C C---------------------------------------Reactions of 1,3-C4H6 C---------------------------------------------------------------------------------------C C-------------------------------------!C4H6 = iC4H5 + H 8.20E+51 -10.92 118409. ! RRKM 20 Torr WAN/FRE C-------------------------------------!C4H6 = iC4H5 + H 3.30E+45 -8.95 115934. ! RRKM 90 Torr WAN/FRE C4H6 = iC4H5 + H (5.70E+36, 470.31, -6.27) C---------------------------------------------------------------------------------------------C C-------------------------------------!C4H6 = nC4H5 + H 3.50E+61 -13.87 129677. ! RRKM 20 Torr WAN/FRE C-------------------------------------!C4H6 = nC4H5 + H 8.50E+54 -11.78 127472. ! RRKM 90 Torr WAN/FRE C4H6 = nC4H5 + H (5.30E+44, 517.42, -8.62) C---------------------------------------------------------------------------------------------C C4H6 = C4H4 + H2 (2.50E+15, 396.41, 0.0) C4H6 + H = nC4H5 + H2 (1.33E+06, 51.24, 2.53) C4H6 + H = iC4H5 + H2 (6.65E+05, 38.68, 2.53) C---------------------------------------------------------------------------------------------C C----------------------------------!C2H4 + C2H3 = C4H6 + H 7.40E+14 -0.66 8420.0 ! 20 Torr RRKM WAN/FRE C----------------------------------!C2H4 + C2H3 = C4H6 + H 1.90E+17 -1.32 10600.0 ! 90 Torr RRKM WAN/FRE C4H6 + H = C2H4 + C2H3 (1.46E+30, 90.61, -4.34) C----------------------------------!C4H6+H = C2H4+C2H3 5.45E+30 -4.51 21877. !97WAN/FRE 10 atm C---------------------------------------------------------------------------------------------C C4H6 + H = pC3H4 + CH3 (2.00E+12, 29.30, 0.0) C4H6 + H = aC3H4 + CH3 (2.00E+12, 29.30, 0.0) C4H6 + O = nC4H5 + OH (0.75E+07, 15.66, 1.90) C4H6 + O = iC4H5 + OH (0.75E+07, 15.66, 1.90) C4H6 + O = CH3CHCHCO + H (1.5E+08, -3.59, 1.45) C4H6 + O = CH2CHCHCHO + H (4.5E+08, -3.59, 1.45) C4H6 + OH = nC4H5 + H2O (6.20E+06, 14.36, 2.0) C4H6 + OH = iC4H5 + H2O (3.10E+06, 1.79, 2.0) C4H6 + HO2 = C4H6O25 + OH (1.20E+12, 58.60, 0.0) C4H6 + HO2 = C2H3CHOCH2 + OH (4.80E+12, 58.60, 0.0) C4H6 + CH3 = nC4H5 + CH4 (2.00E+14, 95.44, 0.0) C4H6 + CH3 = iC4H5 + CH4 (1.00E+14, 82.88, 0.0) C4H6 + C2H3 = nC4H5 + C2H4 (5.00E+13, 95.44, 0.0) C4H6 + C2H3 = iC4H5 + C2H4 (2.50E+13, 82.88, 0.0) C4H6 + C3H3 = nC4H5 + aC3H4 (1.00E+13, 94.19, 0.0) C4H6 + C3H3 = iC4H5 + aC3H4 (0.50E+13, 81.63, 0.0) C4H6 + aC3H5 = nC4H5 + C3H6 (1.00E+13, 94.19, 0.0) C4H6 + aC3H5 = iC4H5 + C3H6 ( 0.50E+13, 81.63, 0.0) C4H6 + C2H3 = A1 + H2 + H (5.62E+11, 13.56, 0.0) C------------------------------------------------------------------------------------------C C----------------------------------------------Reactions of 1,2-C4H6 C-------------------------------------------------------------------------------------------C C4H612 = iC4H5 + H (4.20E+15, 387.62, 0.0) C4H612 + H = C4H6 + H (2.00E+13, 16.74, 0.0) C4H612 + H = iC4H5 + H2 (1.70E+05, 10.42, 2.5) C4H612 + H = aC3H4 + CH3 (2.00E+13, 8.37, 0.0) C4H612 + H = pC3H4 + CH3 (2.00E+13, 8.37, 0.0) C4H612 + CH3 = iC4H5 + CH4 (7.00E+13, 77.44, 0.0) C4H612 + O = CH2CO + C2H4 (1.20E+08, 1.37, 1.65) C4H612 + O = iC4H5 + OH (1.80E+11, 24.61, 0.70) C4H612 + OH = iC4H5 + H2O (3.10E+06, -1.25, 2.00) C4H612 = C4H6 (3.00E+13, 272.09, 0.0) C--------------------------------------------------------------------------------------------C C-----------------------------------------------Reactions of C4H6-2 C--------------------------------------------------------------------------------------------C C4H6-2 = C4H6 (3.00E+13, 272.09, 0.0) C4H6-2 = C4H612 (3.00E+13, 280.46, 0.0) C4H6-2 + H = C4H612 + H (2.00E+13, 16.74, 0.0) C4H6-2 + H = C4H5-2 + H2 (3.40E+05, 10.42, 2.5) C4H6-2 + H = CH3 + pC3H4 (2.60E+05, 4.19, 2.500) C4H6-2 = H + C4H5-2 (5.00E+15, 365.44, 0.000) C4H6-2 + CH3 = C4H5-2 + CH4 (1.40E+14, 77.44, 0.0) C-------------------------------------------------------------------------------------------C C----------------------------------------------Reactions of C4H6O isomers C--------------------------------------------------------------------------------------------C C2H3CHOCH2 = C4H6O23 (2.00E+14, 211.81, 0.0) C4H6O23 = CH3CHCHCHO (1.95E+13, 206.79, 0.0) C4H6O23 = C2H4 + CH2CO (5.75E+15, 290.09, 0.0) C4H6O23 = C2H2 + CH2OCH2 (1.00E+16, 317.29, 0.0) C4H6O25 = C4H4O + H2 (5.30E+12, 203.02, 0.0) C-------------------------------------------------------------------------------------------C C---------------------------------------------Reactions of C4H4O C-------------------------------------------------------------------------------------------C C4H4O = CO + pC3H4 (1.78E+15, 324.42, 0.0) C4H4O = C2H2 + CH2CO (5.01E+14, 324.42, 0.0) C---------------------------------------------------------------------------------------------C C---------------------------------------------Reactions of CH3CHCHCHO C---------------------------------------------------------------------------------------------C CH3CHCHCHO = C3H6 + CO (3.9E+14, 288.83, 0.0) CH3CHCHCHO + H = CH2CHCHCHO + H2 (1.70E+05, 10.42, 2.5) CH3CHCHCHO + H = CH3CHCHCO + H2 (1.00E+05, 10.42, 2.5) CH3CHCHCHO + H = CH3 + C2H3CHO (4.0E+21, 46.79, -2.39) CH3CHCHCHO + H = C3H6 + HCO (4.0E+21, 46.79, -2.39) CH3CHCHCHO + CH3 = CH2CHCHCHO + CH4 (2.1E+0, 23.76, 3.5) CH3CHCHCHO + CH3 = CH3CHCHCO + CH4 (1.1E+0, 23.76, 3.5) CH3CHCHCHO + C2H3 = CH2CHCHCHO + C2H4 (2.21E+0, 19.59, 3.5) CH3CHCHCHO + C2H3 = CH3CHCHCO + C2H4 (1.11E+0, 19.59, 3.5) C---------------------------------------------------------------------------------------------C C---------------------------------------------Reactions of CH3CHCHCO C---------------------------------------------------------------------------------------------C CH3CHCHCO = CH3CHCH + CO (1.00E+14, 125.58, 0.0) CH3CHCHCO + H = CH3CHCHCHO (1.00E+14, 0.0, 0.0) C---------------------------------------------------------------------------------------------C C---------------------------------------------Reactions of CH2CHCHCHO C---------------------------------------------------------------------------------------------C CH2CHCHCHO = aC3H5 + CO (1.00E+14, 104.65, 0.0) CH2CHCHCHO + H = CH3CHCHCHO (1.00E+14, 0.0, 0.0) C---------------------------------------------------------------------------------------------C C---------------------------------------------Reactions of C4H7 C---------------------------------------------------------------------------------------------C C4H7 = C4H6 + H (2.48E+53, 217.67, -12.30) C-------------------------------------!C4H7 = C4H6+H 1.85E+48 -10.50 51770.0 !97WAN/FRE 10 atm C---------------------------------------------------------------------------------------------C C4H7 + H (+ M) = C4H81 (+ M) (3.60E+13, 0.0, 0.0) LOW (3.01E+48, 24.42, -9.32) TROE (0.498, 1314.0, 1314.0, 50000.0) C-------------------------------------H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ C4H7 + H = CH3 + aC3H5 (2.00E+21, 46.05, -2.00) C4H7 + H = C4H6 + H2 (1.80E+12, 0.00, 0.0) C4H7 + O2 = C4H6 + HO2 (1.00E+11, 0.00, 0.0) C4H7 + HO2 = CH2O + OH + aC3H5 (2.40E+13, 0.00, 0.0) C4H7 + HCO = C4H81 + CO (6.00E+13, 0.00, 0.0) C4H7 + CH3 = C4H6 + CH4 (1.10E+13, 0.00, 0.0) C---------------------------------------------------------------------------------------------C C--------------------------------------------Reaction of iC4H7 2-methylpropen-3-yl C---------------------------------------------------------------------------------------------C iC4H7 + H (+ M) = iC4H8 (+ M) (2.00E+14, 0.0, 0.0) LOW (1.33E+60, 24.98, -12.00) TROE (0.020, 1096.6, 1096.6, 6859.5) C--------------------------------------H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ C--------------------------------------!iC4H7+H = CH3CCH2+CH3 2.20E+51 -9.98 37730.0 ! =(aC3H5+H) TS5 0.1 atm iC4H7 + H = CH3CCH2 + CH3 (2.60E+45, 158.61, -8.19) C--------------------------------------!iC4H7+H = CH3CCH2+CH3 3.40E+32 -4.46 33760.0 ! =(aC3H5+H) TS5 10 atm C----------------------------------------------------------------------------------------------C iC4H7 + O = CH2O + CH3CCH2 (9.00E+13, 0.00, 0.0) iC4H7 + HO2 = CH3CCH2 + CH2O + OH (4.00E+12, 0.0, 0.0) C-----------------------------------------------------------------------------------------------C C------------------------------------------Reactions of 1-butene C-----------------------------------------------------------------------------------------------C C4H81 + H (+ M) = pC4H9 (+ M) (1.33E+13, 13.65, 0.00) LOW (6.26E+38, 29.30, -6.66) TROE (1.000, 1000.0, 1310.0, 48097.0) C-------------------------------------H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ C4H81 + H (+ M) = sC4H9 (+ M) (1.33E+13, 6.53, 0.00) LOW (8.70E+42, 19.77, -7.50) TROE (1.000, 1000.0, 645.4, 6844.3) C----------------------------------------H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ C-------------------------------------------------------------------------------------------------C C4H81 + H = C2H4 + C2H5 (1.60E+22, 46.79, -2.39) C4H81 + H = C3H6 + CH3 (3.20E+22, 46.79, -2.39) C4H81 + H = C4H7 + H2 (6.50E+05, 28.28, 2.54) C4H81 + O = nC3H7 + HCO (3.30E+08, -1.68, 1.45) C4H81 + O = C4H7 + OH (1.50E+13, 24.11, 0.00) C----------------------------- duplicate C----------------------------- C4H81+O = C4H7+OH 2.60E+13 0.00 4470.0 !91KO/ADU C----------------------------- duplicate C4H81 + OH = C4H7 + H2O (7.00E+02, 2.21, 2.66) C4H81 + O2 = C4H7 + HO2 (2.00E+13, 213.19, 0.00) C4H81 + HO2 = C4H7 + H2O2 (1.00E+12, 60.03, 0.00) C4H81 + CH3 = C4H7 + CH4 (4.50E-01, 29.94, 3.65) C------------------------------------------------------------------------------------------------C C---------------------------------------------Reactions of 2-butene C------------------------------------------------------------------------------------------------C C4H82 + H (+ M) = sC4H9 (+ M) (1.33E+13, 6.53, 0.0) LOW (8.70E+42, 19.77, -7.50) TROE (1.000, 1000.0, 645.4, 6844.3) C------------------------------------H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ C4H82 + H = C4H7 + H2 (3.40E+05, 10.42, 2.50) C4H82 + O = C2H4 + CH3CHO (2.40E+08, 1.37, 1.65) C4H82 + OH = C4H7 + H2O (6.20E+06, -1.25, 2.00) C4H82 + O2 = C4H7 + HO2 (5.00E+13, 223.11, 0.00) C4H82 + HO2 = C4H7 + H2O2 (1.90E+04, 58.23, 2.60) C4H82 + CH3 = C4H7 + CH4 (4.40E+00, 23.76, 3.50) C-----------------------------------------------------------------------------------------------C C---------------------------------------------Reactions of i-butene C-----------------------------------------------------------------------------------------------C iC4H8 + H (+ M) = iC4H9 (+ M) (1.33E+13, 13.65, 0.00) LOW (6.26E+38, 29.30, -6.66) TROE (1.000, 1000.0, 1310.0, 48097.0) C-----------------------------------H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ iC4H8 + H = iC4H7 + H2 (1.20E+06, 28.30, 2.54) C------------------------------------------------------------------------------------------------C C----------------------------------!iC4H8+H = C3H6+CH3 8.80E+16 -1.05 6461.0 ! =(iC4H8+H) TS5 0.1 atm iC4H8 + H = C3H6 + CH3 (8.00E+21, 46.79, -2.39) C----------------------------------!iC4H8+H = C3H6+CH3 3.30E+24 -3.04 15610.0 ! =(iC4H8+H) TS5 10 atm C------------------------------------------------------------------------------------------------C iC4H8 + O = CH3 + CH3 + CH2CO (1.20E+08, 1.37, 1.65) iC4H8 + O = iC3H7 + HCO (3.50E+07, -4.07, 1.65) iC4H8 + O = iC4H7 + OH (2.90E+05, 15.24, 2.50) iC4H8 + OH = iC4H7 + H2O (1.50E+08, 3.24, 1.53) iC4H8 + HO2 = iC4H7 + H2O2 (2.00E+04, 64.88, 2.55) iC4H8 + O2 = iC4H7 + HO2 (2.70E+13, 213.07, 0.00) iC4H8 + CH3 = iC4H7 + CH4 (9.10E-01, 29.93, 3.65) C--------------------------------------------------------------------------------------------------C C------------------------------------------Reactions of 1-butyl C--------------------------------------------------------------------------------------------------C C2H4 + C2H5 = pC4H9 (1.50E+11, 30.56, 0.00) pC4H9 + H (+ M) = C4H10 (+ M) (3.60E+13, 0.00, 0.0) LOW (3.01E+48, 24.42, -9.32) TROE (0.498, 1314.0, 1314.0, 50000.0) C----------------------------------H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ C---------------------------------------------------------------------------------------------------C C----------------------------------!pC4H9+H = C2H5+C2H5 3.40E+18 -1.33 5386.0 ! =(nC3H7+H) TS3 0.1 atm pC4H9 + H = C2H5 + C2H5 (3.70E+24, 52.35, -2.92) C----------------------------------!pC4H9+H = C2H5+C2H5 3.10E+27 -3.59 19059.0 ! =(nC3H7+H) TS3 10 atm C----------------------------------------------------------------------------------------------------C pC4H9 + H = C4H81 + H2 (1.80E+12, 0.00, 0.0) pC4H9 + O = nC3H7 + CH2O (9.60E+13, 0.00, 0.0) pC4H9 + OH = C4H81 + H2O (2.40E+13, 0.00, 0.0) pC4H9 + O2 = C4H81 + HO2 (2.70E+11, 0.00, 0.0) pC4H9 + HO2 = nC3H7 + OH + CH2O (2.40E+13, 0.0, 0.0) pC4H9 + HCO = C4H10 + CO (9.00E+13, 0.00, 0.0) pC4H9 + CH3 = C4H81 + CH4 (1.10E+13, 0.00, 0.0) C----------------------------------------------------------------------------------------------------C C-------------------------------------------Reactions of 2-butyl C----------------------------------------------------------------------------------------------------C C3H6 + CH3 (+ M) = sC4H9 (+ M) (1.70E+11, 30.99, 0.0) LOW (2.31E+28, 7.66, -4.27) TROE (0.565, 60000.0, 534.2, 3007.2) C-------------------------------------H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ sC4H9 + H (+ M) = C4H10 (+ M) (2.40E+13, 0.0, 0.0) LOW (1.70E+58, 47.15, -12.08) TROE (0.649, 1213.1, 1213.1, 13369.7) C--------------------------------------H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ C-------------------------------------!sC4H9+H = C2H5+C2H5 5.90E+23 -2.81 10009.0 ! =(iC3H7+H) TS3 0.1 atm sC4H9 + H = C2H5 + C2H5 (1.40E+28, 66.62, -3.94) C-------------------------------------!sC4H9+H = C2H5+C2H5 4.00E+24 -2.83 17542.0 ! =(iC3H7+H) TS3 10 atm C--------------------------------------------------------------------------------------------------------C sC4H9 + H = C4H81 + H2 (3.20E+12, 0.00, 0.0) sC4H9 + H = C4H82 + H2 (2.10E+12, 0.00, 0.0) sC4H9 + O = CH3CHO + C2H5 (9.60E+13, 0.00, 0.0) sC4H9 + OH = C4H81 + H2O (2.40E+13, 0.00, 0.0) sC4H9 + OH = C4H82 + H2O (1.60E+13, 0.00, 0.0) sC4H9 + O2 = C4H81 + HO2 (5.10E+10, 0.00, 0.0) sC4H9 + O2 = C4H82 + HO2 (1.20E+11, 0.00, 0.0) sC4H9 + HO2 = CH3CHO + C2H5 + OH (2.40E+13, 0.00, 0.0) sC4H9 + HCO = C4H10 + CO (1.20E+14, 0.00, 0.0) sC4H9 + CH3 = CH4 + C4H81 (2.20E+14, 0.0, -0.68) sC4H9 + CH3 = CH4 + C4H82 (1.50E+14, 0.0, -0.68) C------------------------------------------------------------------------------------------------------------C C-------------------------------------------Reactions of i-butyl C------------------------------------------------------------------------------------------------------------C C3H6 + CH3 (+ M) = iC4H9 (+ M) (9.60E+10, 33.5, 0.0) LOW (1.30E+28, 10.18, -4.27) TROE (0.565, 60000.0, 534.2, 3007.2) C----------------------------------H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ iC4H9 + H (+ M) = iC4H10 (+ M) (3.6E+13, 0.0, 0.0) LOW (3.27E+56, 26.92, -11.74) TROE (0.506, 1266.6, 1266.6, 50000.0) C---------------------------------H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ C----------------------------------------------------------------------------------------------------------C C---------------------------------!iC4H9+H = iC3H7+CH3 1.10E+32 -5.04 16760.0 ! TS4 eq 0.1 atm iC4H9 + H = iC3H7 + CH3 (1.90E+35, 94.06, -5.83) C---------------------------------!iC4H9+H = iC3H7+CH3 1.35E+40 -7.02 31000.0 ! TS4 eq 10 atm C------------------------------------------------------------------------------------------------------------C iC4H9 + H = iC4H8 + H2 (9.00E+11, 0.00, 0.0) iC4H9 + O = iC3H7 + CH2O (9.60E+13, 0.00, 0.0) iC4H9 + OH = iC4H8 + H2O (1.20E+13, 0.00, 0.0) iC4H9 + O2 = iC4H8 + HO2 (2.40E+10, 0.00, 0.0) iC4H9 + HO2 = iC3H7 + CH2O + OH (2.41E+13, 0.0, 0.0) iC4H9 + HCO = iC4H10 + CO (3.60E+13, 0.00, 0.0) iC4H9 + CH3 = iC4H8 + CH4 (6.00E+12, 0.0, -0.32) C------------------------------------------------------------------------------------------------------------C C-----------------------------------Reactions of t-butyl C------------------------------------------------------------------------------------------------------------C tC4H9 (+ M) = iC4H8 + H (+ M) (8.30E+13, 159.7, 0.0) LOW (1.90E+41, 153.34, -7.36) TROE (0.293, 649.0, 60000.0, 3425.9) C---------------------------------H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ tC4H9 + H (+ M) = iC4H10 (+ M) (2.40E+13, 0.0, 0.0) LOW (1.47E+61, 33.49, -12.94) TROE (0.000, 1456.4, 1000.0, 10000.5) C---------------------------------H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ C------------------------------------------------------------------------------------------------------------C C---------------------------------!tC4H9+H = iC3H7+CH3 2.80E+34 -5.69 20500.0 ! TS4 eq 0.1 atm tC4H9 + H = iC3H7 + CH3 (2.60E+36, 107.33, -6.12) C---------------------------------!tC4H9+H = iC3H7+CH3 2.60E+36 -6.12 25640.0 ! TS4 eq 10 atm C-------------------------------------------------------------------------------------------------------------C tC4H9 + H = iC4H8 + H2 (5.42E+12, 0.00, 0.0) tC4H9 + O = iC4H8 + OH (1.80E+14, 0.00, 0.0) tC4H9 + O = CH3COCH3 + CH3 (1.80E+14, 0.00, 0.0) tC4H9 + OH = iC4H8 + H2O (1.80E+13, 0.00, 0.0) tC4H9 + O2 = iC4H8 + HO2 (4.80E+11, 0.00, 0.0) tC4H9 + HO2 = CH3 + CH3COCH3 + OH (1.80E+13, 0.0, 0.0) tC4H9 + HCO = iC4H10 + CO (6.00E+13, 0.00, 0.0) tC4H9 + CH3 = iC4H8 + CH4 (3.80E+15, 0.0, -1.00) C------------------------------------------------------------------------------------------------------------C C----2018----CH3COCH3 + H = H2 + CH2CO + CH3 (1.30E+06, 28.28, 2.54) CH3COCH3 + H = H2 + CH2CO + CH3 (6.30E+06, 28.28, 2.54) C------------------------------------------------------------------------------------------------------------C C----2018----CH3COCH3 + O = OH + CH2CO + CH3 (1.90E+05, 15.56, 2.68) CH3COCH3 + O = OH + CH2CO + CH3 (1.90E+05, 15.56, 2.68) C------------------------------------------------------------------------------------------------------------C C----2018----CH3COCH3 + OH = H2O + CH2CO + CH3 (3.20E+07, 3.91, 1.8) CH3COCH3 + OH = H2O + CH2CO + CH3 (3.20E+07, 3.91, 1.8) C------------------------------------------------------------------------------------------------------------C C----2018----CH3 + CH3CO = CH3COCH3 (4.00E+15, 0.0, -0.8) CH3 + CH3CO = CH3COCH3 (2.00E+15, 0.0, -0.8) C------------------------------------------------------------------------------------------------------------C C------------------------------------------------------------------------------------------------------------C C--------------------------------------------Reactions of n-butane C------------------------------------------------------------------------------------------------------------C C------------------------! kinf : TS3 recommendation C------------------------! ko: scaled such that Pr(nC3H7+CH3) = Pr(C2H5+CH3) 500cm-1 C------------------------! Fc: assumed equal to Fc(C2H5+CH3) C------------------------------------------------------------------------------------------------------------C nC3H7 + CH3 (+ M) = C4H10 (+ M) (1.93E+14, 0.0, -0.32) LOW (2.68E+61, 25.12, -13.24) TROE (1.000, 1000.0, 1433.9, 5328.8) C----------------------------------------H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ C------------------------------------------------------------------------------------------------------------C C------------------------! kinf: -0.5 T power = CH3+C2H5, kinf(300K) = TS1 recommendation C------------------------! ko: scaled such that Pr(C2H5+C2H5) = Pr(CH3+C2H5) at (T,P), 500 cm-1 C------------------------! Fc: assumed equal to Fc(CH3+C2H5) C------------------------------------------------------------------------------------------------------------C C2H5 + C2H5 (+ M) = C4H10 (+ M) (1.88E+14, 0.0, -0.50) LOW (2.61E+61, 25.12, -13.42) TROE (1.000, 1000.0, 1433.9, 5328.8) C----------------------------------------H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ C4H10 + H = pC4H9 + H2 (9.20E+05, 28.28, 2.54) C4H10 + H = sC4H9 + H2 (2.40E+06, 18.72, 2.40) C4H10 + O = pC4H9 + OH (4.90E+06, 23.02, 2.40) C4H10 + O = sC4H9 + OH (4.30E+05, 10.80, 2.60) C4H10 + OH = pC4H9 + H2O (3.30E+07, 3.99, 1.80) C4H10 + OH = sC4H9 + H2O (5.40E+06, -2.49, 2.00) C4H10 + O2 = pC4H9 + HO2 (4.00E+13, 213.19, 0.00) C4H10 + O2 = sC4H9 + HO2 (8.00E+13, 199.21, 0.00) C4H10 + HO2 = pC4H9 + H2O2 (4.76E+04, 69.03, 2.55) C4H10 + HO2 = sC4H9 + H2O2 (1.90E+04, 58.23, 2.60) C4H10 + CH3 = pC4H9 + CH4 (9.03E-01, 29.94, 3.65) C4H10 + CH3 = sC4H9 + CH4 (3.00E+00, 22.94, 3.46) C---------------------------------------------------------------------------------------------------------C C-------------------------------------------Reactions of i-butane C---------------------------------------------------------------------------------------------------------C iC3H7 + CH3 (+ M) = iC4H10 (+ M) (1.40E+15, 0.0, -0.68) LOW (4.16E+61, 16.34, -13.33) TROE (0.931, 60000.0, 1265.3, 5469.8) C-----------------------------------H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ iC4H10 + H = iC4H9 + H2 (1.80E+06, 28.30, 2.54) iC4H10 + H = tC4H9 + H2 (6.00E+05, 10.80, 2.40) iC4H10 + O = iC4H9 + OH (4.30E+05, 15.24, 2.50) iC4H10 + O = tC4H9 + OH (1.57E+05, 4.65, 2.50) iC4H10 + OH = iC4H9 + H2O (2.30E+08, 3.24, 1.53) iC4H10 + OH = tC4H9 + H2O (5.73E+10, 0.27, 0.51) iC4H10 + HO2 = iC4H9 + H2O2 (3.00E+04, 64.88, 2.55) iC4H10 + HO2 = tC4H9 + H2O2 (3.60E+03, 43.95, 2.55) iC4H10 + O2 = iC4H9 + HO2 (4.00E+13, 213.07, 0.00) iC4H10 + O2 = tC4H9 + HO2 (4.00E+13, 184.18, 0.00) iC4H10 + CH3 = iC4H9 + CH4 (1.36E+00, 29.93, 3.65) iC4H10 + CH3 = tC4H9 + CH4 (9.00E-01, 19.26, 3.46) C-----------------------------------------------------------------------------------------------------------C C-----------------------------------------------Reactions of C6H2 C-----------------------------------------------------------------------------------------------------------C C---------------------------!C6H2 + H = C6H3 4.30E+45 -10.15 13250.0 ! 20 Torr 97WAN/FRE C---------------------------!C6H2 + H = C6H3 2.60E+46 -10.15 15500.0 ! 90 Torr 97WAN/FRE C6H2 + H = n-C6H3 (1.10E+30, 45.21, -4.92) C6H2 + H = i-C6H3 (1.10E+30, 45.21, -4.92) C------------------------------------------------------------------------------------------------------------C C----------------------------------------------Reactions of C6H3 C------------------------------------------------------------------------------------------------------------C C---------------------------!C6H3 + H = C4H2 + C2H2 2.40E+19 -1.60 2800.0 ! 20 Torr RRKM 97WAN/FRE C---------------------------!C6H3 + H = C4H2 + C2H2 3.70E+22 -2.50 5140.0 ! 90 Torr RRKM 97WAN/FRE n-C6H3 + H = C4H2 + C2H2 (2.80E+23, 45.13, -2.55) i-C6H3 + H = C4H2 + C2H2 (2.80E+23, 45.13, -2.55) C-----------------------------------------------------------------------------------------------------------C C---------------------------!C6H3 + H = l-C6H4 4.20E+44 -10.27 7890.0 ! 20 Torr RRKM 97WAN/FRE C---------------------------!C6H3 + H = l-C6H4 5.30E+46 -10.68 9270.0 ! 90 Torr RRKM 97WAN/FRE n-C6H3 + H = l-C6H4 (3.40E+43, 50.73, -9.01) i-C6H3 + H = l-C6H4 (3.40E+43, 50.73, -9.01) C------------------------------------------------------------------------------------------------------------C n-C6H3 + H = C6H2 + H2 (3.00E+13, 0.00, 0.0) n-C6H3 + OH = C6H2 + H2O (4.00E+12, 0.00, 0.0) i-C6H3 + H = C6H2 + H2 (3.00E+13, 0.00, 0.0) i-C6H3 + OH = C6H2 + H2O (4.00E+12, 0.00, 0.0) C------------------------------------------------------------------------------------------------------------C C---------------------------!l-C6H4 + H = A1- 4.40E+74 -19.09 25800. ! 10 Torr RRKM 97WAN/FRE C---------------------------!l-C6H4 + H = A1- 3.60E+77 -20.09 28100. ! 20 Torr RRKM 97WAN/FRE C---------------------------!l-C6H4 + H = A1- 4.70E+78 -20.10 29500. ! 90 Torr RRKM 97WAN/FRE l-C6H4 + H = A1- (1.70E+78, 131.44, -19.72) C---------------------------!l-C6H4 + H = A1- 3.90E+69 -16.63 34100. ! 7600 Torr RRKM 97WAN/FRE C---------------------------------------------------------------------------------------------------------------C C---------------------------!l-C6H4 + H = o-C6H4+ H 8.70E+45 -9.61 22300. ! 10 Torr RRKM 97WAN/FRE C---------------------------!l-C6H4 + H = o-C6H4+ H 2.20E+47 -9.98 24000. ! 20 Torr RRKM 97WAN/FRE C---------------------------!l-C6H4 + H = o-C6H4+ H 9.70E+48 -10.37 27000. ! 90 Torr RRKM 97WAN/FRE l-C6H4 + H = o-C6H4 + H (1.40E+54, 144.42, -11.70) C---------------------------!l-C6H4 + H = o-C6H4 + H 5.70E+55 -11.98 41900. ! 7600 Torr RRKM 97WAN/FRE C------------------------------------------------------------------------------------------------------------------C l-C6H4 + H = n-C6H3 + H2 (1.330E+06, 38.68, 2.530) l-C6H4 + OH = n-C6H3 + H2O (3.100E+06, 1.79, 2.000) l-C6H4 + H = i-C6H3 + H2 (1.330E+06, 38.68, 2.530) l-C6H4 + OH = i-C6H3 + H2O (3.100E+06, 1.79, 2.000) C-------------------------------------------------------------------------------------------------------------------C C---------------------------!C4H2 + C2H2 = o-C6H4 1.40E+07 1.453 25407 ! kinf 300-2500 K, 83 kcal/mol, rot C----2009----C4H2 + C2H2 = o-C6H4 (5.00E+78, 284.31, -19.31) C----2012----C C----2012----C4H2 + C2H2 = o-C6H4 (5.00E+78, 284.31, -19.31) C---------------------------------------------------------------------------------------------------------------------C o-C6H4 + OH = CO + c-C5H5 (1.00E+13, 0.00, 0.0) C-----------------------------------------------------------------------------------C C---------------------***************************************************************************** C--------------------------------------------------C C------------------The following is the ring destruction sybmodel C---------------------------------------------------C C---------------------***************************************************************************** C----------------------------------------------------------C C------------------------------------------Reactions of toluene (C6H5CH3=A1CH3) C-------------------------------------------------------------------------------------------------C A1- + CH3 = A1CH3 (1.380E+13, 0.19, 0.000) A1CH3 + O2 = A1CH2 + HO2 (3.000E+14, 179.96, 0.000) A1CH3 + OH = A1CH2 + H2O (1.620E+13, 11.59, 0.000) A1CH3 + OH = C6H4CH3 + H2O (1.333E+08, 6.07, 1.420) A1CH3 + H = A1CH2 + H2 (1.259E+14, 34.99, 0.000) A1CH3 + H = A1 + CH3 (1.930E+06, 17.43, 2.170) A1CH3 + O = OC6H4CH3 + H (2.600E+13, 15.89, 0.000) A1CH3 + CH3 = A1CH2 + CH4 (3.160E+11, 39.77, 0.000) A1CH3 + A1- = A1CH2 + A1 (2.103E+12, 18.42, 0.000) A1CH3 + HO2 = A1CH2 + H2O2 (3.975E+11, 58.89, 0.000) A1CH3 + HO2 = C6H4CH3 + H2O2 (5.420E+12, 120.59, 0.000) C-----------------------------------------------------------------------------------------------------C C-------------------------------------------Reactions of benzyl radical (C6H5CH2=A1CH2) C------------------------------------------------------------------------------------------------------C A1CH2 + H (+ M) = A1CH3 (+ M) (1.0E+14, 0.0, 0.0) LOW (1.100E+103, 61.07, -24.63) TROE (0.431, 383.0, 152.0, 4730.0) C----------------------------------------H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ A1CH2 + H = A1- + CH3 (1.500E+66, 270.33, -13.940) A1CH2 + O = C6H5CHO + H (4.000E+14, 0.000, 0.00) A1CH2 + OH = C6H5CH2OH (2.000E+13, 0.000, 0.00) A1CH2 + HO2 = C6H5CHO + H + OH (5.000E+12, 0.000, 0.00) A1CH2 + C6H5OH = A1CH3 + C6H5O (1.050E+11, 39.77, 0.000) A1CH2 + HOC6H4CH3 = A1CH3 + OC6H4CH3 (1.05E+11, 39.77, 0.0) C---------------------------------------------------------------------------------------------------C C-------------------------------------------Reactions of benzyl alcohol (C6H5CH2OH) C---------------------------------------------------------------------------------------------------C C6H5CH2OH + OH = C6H5CHO + H2O + H (5.000E+12, 0.000, 0.00) C6H5CH2OH + H = C6H5CHO + H2 + H (8.000E+13, 34.47, 0.0) C6H5CH2OH + H = A1 + CH2OH (1.200E+13, 21.55, 0.0) C6H5CH2OH + A1- = C6H5CHO + A1 + H (1.400E+12, 18.42, 0.0) C--------------------------------------------------------------------------------------------------C C-------------------------------------------Reactions of benzaldehyde (C6H5CHO) C--------------------------------------------------------------------------------------------------C A1- + HCO = C6H5CHO (1.000E+13, 0.0, 0.0) C6H5CHO = C6H5CO + H (3.980E+15, 363.76, 0.0) C6H5CHO + O2 = C6H5CO + HO2 (1.020E+13, 163.04, 0.000) C6H5CHO + OH = C6H5CO + H2O (2.350E+10, -4.65, 0.730) C6H5CHO + H = C6H5CO + H2 (4.100E+09, 10.05, 1.160) C6H5CHO + H = A1 + HCO (1.930E+06, 17.43, 2.170) C6H5CHO + O = C6H5CO + OH (5.800E+12, 7.53, 0.000) C6H5CHO + A1CH2 = C6H5CO + A1CH3 (2.0E-06, 10.3, 5.6) C6H5CHO + CH3 = C6H5CO + CH4 (2.000E-06, 10.30, 5.600) C6H5CHO + A1- = C6H5CO + A1 (2.103E+12, 18.42, 0.0) C6H5CO + H2O2 = C6H5CHO + HO2 (1.8E+11, 34.43, 0.0) C----------------------------------------------------------------------------------------------------C C-------------------------------------------Reactions of cresoxy radical (OC6H4CH3) C----------------------------------------------------------------------------------------------------C OC6H4CH3 + H (+ M) = HOC6H4CH3 (+ M) (1.0E+14, 0.0, 0.0) LOW (4.000E+93, 58.10, -21.840) TROE (0.043, 304.2, 60000.0, 5896.4) C------------------------------------------------H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ OC6H4CH3 + H = C6H5O + CH3 (1.930E+06, 17.43, 2.170) OC6H4CH3 + O = C6H4O2 + CH3 (8.000E+13, 0.000, 0.00) C-----------------------------------------------------------------------------------------------------C C-------------------------------------------Reactions of cresol (HOC6H5CH3) C-----------------------------------------------------------------------------------------------------C HOC6H4CH3 + OH = OC6H4CH3 + H2O (6.0E+12, 0.0, 0.0) HOC6H4CH3 + H = OC6H4CH3 + H2 (1.150E+14, 51.91, 0.0) HOC6H4CH3 + H = A1CH3 + OH (2.210E+13, 33.11, 0.0) HOC6H4CH3 + H = C6H5OH + CH3 (1.200E+13, 21.55, 0.0) C------------------------------------------------------------------------------------------------------C C-------------------------------------------Reaction of benzoyl radical (C6H5CO) C------------------------------------------------------------------------------------------------------C C6H5CO = A1- + CO (5.270E+14, 121.45, 0.0) C-------------------------------------------------------------------------------------------------------C C-------------------------------------------Reactions of benzene (C6H6=A1) C-------------------------------------------------------------------------------------------------------C A1- + H (+ M) = A1 (+ M) (1.0E+14, 0.0, 0.0) LOW (6.600E+75, 29.30, -16.300) TROE (1.0, 0.1, 584.9, 6113.0) C---------------------------------H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C-----------------------------------------------------------------------------------------------------C A1 + OH = A1- + H2O (3.985E+05, 4.43, 2.286) C----dup----A1 + OH = C6H5OH + H (1.300E+13, 44.37, 0.000) C----dup----A1 + O = C6H5O + H (1.390E+13, 20.55, 0.000) A1 + O = c-C5H5 + HCO (1.390E+13, 18.96, 0.000) A1- + H2 = A1 + H (5.707E+04, 26.26, 2.430) C-----------------------------------------------------------------------------------------------------C C-------------------------------------Reactions of phenyl radical (C6H5=A1-) C-----------------------------------------------------------------------------------------------------C A1- (+ M) = o-C6H4 + H (+ M) (4.300E+12, 323.63, 0.616) LOW (1.000E+84, 377.01, -18.866) TROE (0.902, 696.0, 358.0, 3856.0) C--------------------------------------H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C-----------------------------------------------------------------------------------------------------C A1- + H = o-C6H4 + H2 (2.000E+11, 102.56, 1.100) C----dup----A1- + O2 = C6H5O + O (2.600E+13, 25.61, 0.000) A1- + O2 = C6H4O2 + H (3.000E+13, 37.59, 0.000) A1- + O = c-C5H5 + CO (1.000E+14, 0.000, 0.00) A1- + OH = C6H5O + H (3.000E+13, 0.000, 0.00) C----dup----A1- + HO2 = C6H5O + OH (3.000E+13, 0.000, 0.00) C------------------------------------------------------------------------------------------------------C C----dup----A1- + HO2 = A1 + O2 (1.000E+12, 0.000, 0.00) C----dup----A1- + CH4 = A1 + CH3 (3.890E-03, 22.00, 4.570) A1- + C2H6 = A1 + C2H5 (2.100E+11, 18.59, 0.000) C----dup----A1- + CH2O = A1 + HCO (8.550E+04, 0.16, 2.190) C------------------------------------------------------------------------------------------------------C C-------------------------!C6H5 + C6H5 = BIPHENYL 3.800E+31 -5.750 7950.00 ! 97-WAN-FRE, 20 torr C-------------------------!C6H5 + C6H5 = BIPHENYL 6.100E+25 -4.000 5590.00 ! 97-WAN-FRE, 90 torr A1- + A1- = P2 (2.000E+19, 12.14, -2.050) C--------------------------------------------------------------------------------------------------------C C-------------------------!C6H6 + C6H5 = BIPHENYL+H 5.600E+12 -0.074 7550.00 ! 97-WAN-FRE, 20 torr C-------------------------!C6H6 + C6H5 = BIPHENYL+H 1.500E+14 -0.450 8915.00 ! 97-WAN-FRE, 90 torr A1 + A1- = P2 + H (1.100E+23, 66.52, -2.920) C---------------------------------------------------------------------------------------------------------C C-------------------------------Reactions of benzoquinone (p-C6H4O2) C----------------------------------------------------------------------------------------------------------C C6H4O2 = C5H4O + CO (7.400E+11, 246.97, 0.000) C6H4O2 + H = CO + C5H5O-13 (4.3E+09, 16.33, 1.450) C6H4O2 + O = CO + CO + C2H2 + CH2CO (3.0E+13, 20.93, 0.0) C-----------------------------------------------------------------------------------------------------------C C-------------------------------Reactions of phenoxy radical (C6H5O) C-----------------------------------------------------------------------------------------------------------C C6H5O + H = c-C5H5 + HCO (1.000E+13, 50.23, 0.000) C6H5O + H = c-C5H6 + CO (5.000E+13, 0.000, 0.00) C6H5O = CO + c-C5H5 (3.760E+54, 304.74, -12.060) C6H5O + O = C6H4O2 + H (2.600E+10, 3.33, 0.470) C-------------------------------------------------------------------------------------------------------------C C-------------------------------Reactions of phenol (C6H5OH) C--------------------------------------------------------------------------------------------------------------C C6H5OH = c-C5H6 + CO (1.000E+12, 254.54, 0.000) C6H5OH + OH = C6H5O + H2O (2.950E+06, -5.49, 2.000) C6H5OH + H = C6H5O + H2 (1.150E+14, 51.89, 0.000) C6H5OH + O = C6H5O + OH (2.810E+13, 30.78, 0.000) C6H5OH + C2H3 = C6H5O + C2H4 (6.000E+12, 0.000, 0.00) C6H5OH + nC4H5 = C6H5O + C4H6 (6.000E+12, 0.000, 0.00) C6H5OH + A1- = C6H5O + A1 (4.910E+12, 18.42, 0.000) C---------------------------------------------------------------------------------------------------------------C C------------------------------Reactions of cyclopentadiene (c-C5H6) C---------------------------------------------------------------------------------------------------------------C C----dup----c-C5H6 + H = C2H2 + aC3H5 (7.740E+36, 137.68, -6.180) c-C5H6 + H = lC5H7 (8.270E+126, 344.71, -32.30) C----dup----c-C5H6 + H = c-C5H5 + H2 (3.030E+08, 23.39, 1.710) C----dup----c-C5H6 + O = c-C5H5 + OH (4.770E+04, 4.63, 2.710) c-C5H6 + O = C5H5O-13 + H (8.910E+12, 2.47, -0.150) C------------------------DUPLICATE C------------------------C5H6 + O = C5H5O-13 + H 5.600E+12 -0.060 200.00 ! 98-ZHO-BOZ, C5H5O1_2 C------------------------DUPLICATE c-C5H6 + O = nC4H5 + CO + H (8.700E+51, 139.14, -11.090) C----dup----c-C5H6 + OH = c-C5H5 + H2O (3.080E+06, 0.0, 2.000) C----dup----c-C5H6 + HO2 = c-C5H5 + H2O2 (1.100E+04, 53.99, 2.600) C----dup----c-C5H6 + O2 = c-C5H5 + HO2 (4.000E+13, 155.51, 0.000) c-C5H6 + HCO = c-C5H5 + CH2O (1.080E+08, 66.98, 1.900) C----dup----c-C5H6 + CH3 = c-C5H5 + CH4 (0.180E+00, 0.0, 4.000) C----dup----c-C5H5 + H (+ M) = c-C5H6 (+ M) (1.000E+14, 0.0, 0.0) C----dup---- LOW (4.400E+80, 54.39, -18.280) C----dup---- TROE (0.068, 400.7, 4135.8, 5501.9) C------------------------------H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C----------------------------------------------------------------------------------------------------------------C C-------------------------Reactions of cyclopentadienyl radical (c-C5H5) C----------------------------------------------------------------------------------------------------------------C c-C5H5 + O2 = C5H5O-24 + O (7.780E+15, 204.03, -0.730) C------------C5H5 + O2 = C5H5O-24 + O (7.780E+15, 204.03, -0.730) c-C5H5 + O = C5H5O-24 (1.120E-12, -72.46, 5.870) c-C5H5 + O = C5H4O + H (5.810E+13, 0.08, -0.020) c-C5H5 + O = nC4H5 + CO (3.200E+13, 1.84, -0.17) c-C5H5 + OH = C5H4OH + H (3.510E+57, 202.39, -12.180) c-C5H5 + OH = C5H5O-24 + H (1.360E+51, 239.02, -10.460) c-C5H5 + HO2 = C5H5O-24 + OH (6.270E+29, 48.77, -4.690) c-C5H5 + OH = C5H5OH (6.490E+14, -11.43, -0.850) C--------------------------DUPLICATE C--------------------------C5H5 + OH = C5H5OH 1.150E+43 -8.760 18730.00 ! 98-ZHO-BOZ, 1-C5H5OH C--------------------------DUPLICATE C--------------------------C5H5 + OH = C5H5OH (1.060E+59, 140.02, -13.080) 33450.00 ! 98-ZHO-BOZ, 2-C5H5OH C--------------------------DUPLICATE c-C5H5 + O2 = C5H4O + OH (1.800E+12, 75.35, 0.080) C--------------------------!C5H5 + C5H5 = C10H8 + 2H 6.430E+12 0.000 4000.00 ! 98-KER-KIE (added 5/12) C----------------------------------------------------------------------------------------------------------------C C-------------------------Reactions of cyclopentadienols (1,3-, 2,4- and 1,4-C5H5OH) C----------------------------------------------------------------------------------------------------------------C C5H5OH + H = C5H5O-24 + H2 (1.15E+14, 64.46, 0.0) C5H5OH + H = C5H4OH + H2 (1.200E+05, 6.25, 2.5) C5H5OH + OH = C5H5O-24 + H2O (6.0E+12, 0.0, 0.0) C5H5OH + OH = C5H4OH + H2O (3.08E+06, 0.0, 2.0) C5H5O-24 + H = C5H5OH (1.0E+14, 0.0, 0.0) C-----------------------------------------------------------C C------------------------Reactions of C5H5O-24 C-----------------------------------------------------------C C5H5O-24 = C5H4O + H (2.0E+13, 125.58, 0.0) C5H5O-24 + O2 = C5H4O + HO2 (1.0E+11, 0.0, 0.0) C------------------------------------------------------------C C------------------------Reactions of C5H5O-13 C------------------------------------------------------------C C5H4O + H = C5H5O-13 (2.0E+13, 8.37, 0.0) C5H5O-13 = c-C4H5 + CO (1.0E+12, 150.7, 0.0) C5H5O-13 + O2 = C5H4O + HO2 (1.0E+11, 0.0, 0.0) C------------------------------------------------------------C C-----------------------Reactions of cyclopentadienone (C5H4O) C-------------------------------------------------------------C C5H4OH = C5H4O + H (2.100E+13, 200.93, 0.0) C5H4O = C2H2 + C2H2 + CO (6.200E+41, 413.16, -7.870) C-------------------------------------------------------------C C5H4O + H = CO + c-C4H5 (4.300E+09, 16.33, 1.450) C5H4O + O = CO + HCO + C3H3 (6.200E+08, -3.59, 1.450) C-------------------------------------------------------------C C----------------------Ractions of c-C4H5 C-------------------------------------------------------------C c-C4H5 + H = C4H6 (1.000E+13, 0.000, 0.00) c-C4H5 + H = C2H4 + C2H2 (1.000E+13, 0.000, 0.00) c-C4H5 + O = CH2CHO + C2H2 (1.000E+14, 0.000, 0.0) c-C4H5 + O2 = CH2CHO + CH2CO (4.8E+11, 79.53, 0.0) c-C4H5 = C4H4 + H (3.000E+12, 217.67, 0.000) c-C4H5 = C2H3 + C2H2 (2.000E+12, 242.79, 0.000) C-------------------------------------------------------------C C--------------------Reactions of 1,4-pentadien-3-yl (l-C5H7) C--------------------------------------------------------------C aC3H5 + C2H3 = lC5H7 + H (1.000E+13, 0.000, 0.00) lC5H7 + O = C2H3CHO + C2H3 (5.0E+13, 0.000, 0.00) lC5H7 + OH = C2H3CHO + C2H4 (2.0E+13, 0.0, 0.00) C---------------------------END-------------------------------------------------------------------C C------------------------------------------------------------------------------------------------C C-----------------------------------------------------------------------------------------------C C----------------------------------------------------------------------------------------------C C---------------------------------------------------------------------------------------------C C--------------------------------------------------------------------------------------------C C-------------------------------------------------------------------------------------------C C------------------------------------------------------------------------------------------C C-----------------------------------------------------------------------------------------C C----------------------------------------------------------------------------------------C C---------------------------------------------------------------------------------------C C--------------------------------------------------------------------------------------C C-------------------------------------------------------------------------------------C C------------------------------------------------------------------------------------C C-----------------------------------------------------------------------------------C C----------------------------------------------------------------------------------C C---------------------------------------------------------------------------------C C--------------------------------------------------------------------------------C C-------------------------------------------------------------------------------C C------------------------------------------------------------------------------C C-----------------------------------------------------------------------------C C----------------------------------------------------------------------------C C---------------------------------------------------------------------------C C--------------------------------------------------------------------------C C-------------------------------------------------------------------------C C------------------------------------------------------------------------C C-----------------------------------------------------------------------C C----------------------------------------------------------------------C C---------------------------------------------------------------------C C--------------------------------------------------------------------C C-------------------------------------------------------------------C C------------------------------------------------------------------C C-----------------------------------------------------------------C C----------------------------------------------------------------C C---------------------------------------------------------------C C--------------------------------------------------------------C C-------------------------------------------------------------C C------------------------------------------------------------C C-----------------------------------------------------------C C----------------------------------------------------------C C---------------------------------------------------------C C--------------------------------------------------------C C-------------------------------------------------------C C-----our-scheme-2007---------------------------------C C------2009-----C2H + H (+ M3) = C2H2 (+ M3) ( 1.000E+17, 0.0000, -1.000) C------2009----- LOW ( 3.750E+33, 7.9496, -4.800) C------2009----- TROE ( 0.6464, 132.00, 1315.00, 5566.00) C------2009-----C2H + O = CH + CO ( 5.000E+13, 0.0000, 0.000) C------2009-----C2H + OH = H + HCCO ( 2.000E+13, 0.0000, 0.000) C------2009-----C2H + O2 = HCO + CO ( 5.000E+13, 6.2760, 0.000) C----2007----dup----C2H + H2 = H + C2H2 ( 4.900E+05, 2.3430, 2.500) C------2009-----HCCO + H = CH2* + CO ( 1.000E+14, 0.0000, 0.000) C------2009-----HCCO + O = H + CO + CO ( 1.000E+14, 0.0000, 0.000) C------2009-----HCCO + O2 = OH + CO + CO ( 1.600E+12, 3.5731, 0.000) C------2009-----HCCO + CH = C2H2 + CO ( 5.000E+13, 0.0000, 0.000) C------2009-----HCCO + CH2 = C2H3 + CO ( 3.000E+13, 0.0000, 0.000) C------2009-----HCCO + HCCO = C2H2 + CO + CO ( 1.000E+13, 0.0000, 0.000) C------2009-----C2H2 + H (+ M3) = C2H3 (+ M3) ( 5.600E+12, 10.0416, 0.000) C------2009----- LOW ( 3.800E+40, 30.2085, -7.270) C------2009----- TROE ( 0.7507, 98.50, 1302.00, 4167.00) C----electrons----C2H2 + O = HCCO + H ( 1.020E+07, 7.9496, 2.000) C----electrons----C2H2 + O = HCCO + H ( 1.020E+06, 7.9496, 2.000) C----electrons----C2H2 + O = HCCO + H (5.20E+14, 44.79, 0.0) C------------------------------------------------------------------------------------------------------------------------C C------------------------------------------------------------------------------------------------------------------------C C----2015----C2H2 + O = HCCO + H (5.20E+13, 44.79, 0.0) C2H2 + O = HCCO + H (5.20E+14, 44.79, 0.0) C------------------------------------------------------------------------------------------------------------------------C C------------------------------------------------------------------------------C C2H2 + O = C2H + OH ( 4.600E+19, 121.1268, -1.410) C----2014---electrons----C2H2 + O = CH2 + CO ( 1.020E+07, 7.9496, 2.000) C----2014---electrons----C2H2 + O = CH2 + CO ( 1.020E+07, 7.9496, 2.000) C----2014---electrons----C2H2 + O = CH2 + CO (2.08E+14, 41.44, 0.0) C2H2 + O = CH2 + CO (1.08E+13, 41.44, 0.0 ) C2H2 + OH = CH2CO + H ( 2.180E-04, -4.1840, 4.500) C2H2 + OH = HCCOH + H ( 5.040E+05, 56.4840, 2.300) C2H2 + OH = C2H + H2O ( 3.370E+07, 58.5760, 2.000) C2H2 + OH = CH3 + CO ( 4.830E-04, -8.3680, 4.000) C------2009-----CH2CO + H = HCCO + H2 ( 5.000E+13, 33.4720, 0.000) C------2009-----CH2CO + H = CH3 + CO ( 1.130E+13, 14.3428, 0.000) C------2009-----CH2CO + O = HCCO + OH ( 1.000E+13, 33.4720, 0.000) C------2009-----CH2CO + O = CH2 + CO2 ( 1.750E+12, 5.6484, 0.000) C------2009-----CH2CO + OH = HCCO + H2O ( 7.500E+12, 8.3680, 0.000) C------2009-----HCCOH + H = CH2CO + H ( 1.000E+13, 0.0000, 0.000) C------2009-----C2H3 + H (+ M3) = C2H4 (+ M3) ( 6.080E+12, 1.1715, 0.270) C------2009----- LOW ( 1.400E+30, 13.8909, -3.860) C------2009----- TROE ( 0.7820, 207.50, 2663.00, 6095.00) C------2009-----C2H3 + H = C2H2 + H2 ( 4.000E+13, 0.0000, 0.000) C------2009-----C2H3 + O = CH2CO + H ( 3.000E+13, 0.0000, 0.000) C------2009-----C2H3 + OH = C2H2 + H2O ( 2.000E+13, 0.0000, 0.000) C------2009-----C2H3 + O2 = C2H2 + HO2 ( 1.12E+8, 0.8368, 0.913) C------2009-----C2H3 + O2 = C2H3O + O ( 3.64E+11, 0.4226, 0.270) C------2009-----C2H3 + O2 = HCO + CH2O ( 4.60E+16, 4.2468, -1.390) C2H4 (+ M) = H2 + C2H2 (+ M) ( 8.000E+12, 371.4137, 0.440) LOW ( 7.000E+50, 417.8142, -9.310) TROE ( 0.7345, 180.00, 1035.00, 5417.00) C------2009-----C2H4 + H (+ M3) = C2H5 (+ M3) ( 1.080E+12, 7.6149, 0.454) C------2009----- LOW ( 1.200E+42, 29.1625, -7.620) C------2009----- TROE ( 0.9753, 210.00, 984.00, 4374.00) C------2009-----C2H4 + H = C2H3 + H2 ( 1.325E+06, 51.2122, 2.530) C------2009-----C2H4 + O = CH3 + HCO ( 1.920E+07, 0.9205, 1.830) C------2009-----C2H4 + OH = C2H3 + H2O ( 3.600E+06, 10.4600, 2.000) C------2009-----C2H4 + CH3 = C2H3 + CH4 ( 2.270E+05, 38.4928, 2.000) C------2009-----C2H5 + H (+ M3) = C2H6 (+ M3) ( 5.210E+17, 6.6107, -0.990) C------2009----- LOW ( 1.990E+41, 27.9700, -7.080) C------2009----- TROE ( 0.8422, 125.00, 2219.00, 6882.00) C------2009-----C2H5 + H = C2H4 + H2 ( 2.000E+12, 0.0000, 0.000) C------2009-----C2H5 + O = CH3 + CH2O ( 1.320E+14, 0.0000, 0.000) C------2009-----C2H5 + O2 = C2H4 + HO2 ( 8.400E+11, 16.2130, 0.000) C------2009-----C2H6 + H = C2H5 + H2 ( 1.150E+08, 31.5055, 1.900) C------2009-----C2H6 + O = C2H5 + OH ( 8.980E+07, 23.8070, 1.920) C------2009-----C2H6 + OH = C2H5 + H2O ( 3.540E+06, 3.6401, 2.120) C------2009-----C2H6 + CH2* = C2H5 + CH3 ( 4.000E+13, -2.3012, 0.000) C------2009-----C2H6 + CH3 = C2H5 + CH4 ( 6.140E+06, 43.7228, 1.740) C---------------------------------------------------------------------------------------------C C---------------------------------------------------------------------------------------------C C---------------------------------------------------------------------------------------------C C----2009----dup----HCCO + OH = C2O + H2O ( 3.00E+13, 0.0000, 0.0) C----2009----dup----C2O + H = CH + CO ( 5.00E+13, 0.0000, 0.0) C----2009----dup----C2O + O = CO + CO ( 5.00E+13, 0.0000, 0.0) C----2009----dup----C2O + OH = CO + CO + H ( 2.00E+13, 0.0000, 0.0) C----2009----dup----C2O + O2 = CO + CO + O ( 2.00E+13, 0.0000, 0.0) C---------------------------------------------------------------------------------------------C C---------------------------------------------------------------------------------------------C C---------------------------------------------------------------------------------------------C CH2CO + H = C2H3O ( 5.40E+11, 7.6149, 0.454) C2H3O + H = CH2CO + H2 ( 1.00E+13, 0.0000, 0.0) C2H3O + O = CH2O + HCO ( 9.60E+06, 0.9205, 1.83) C2H3O + O = CH2CO + OH ( 1.00E+13, 0.0000, 0.0) C2H3O + OH = CH2CO + H2O ( 5.00E+12, 0.0000, 0.0) C---------------------------------------------------------------------------------------------C C---------------------------------------------------------------------------------------------C C---------------------------------------------------------------------------------------------C C----2009----dup----CH3 + HCCO = C2H4 + CO ( 5.00E+13, 0.0000, 0.0) C----2009----dup----CH3 + C2H = C3H3 + H ( 2.41E+13, 0.0000, 0.0) C----2009----dup----CH4 + C2H = C2H2 + CH3 ( 1.81E+12, 2.0920, 0.0) C---------------------------------------------------------------------------------------------C C---------------------------------------------------------------------------------------------C C---------------------------------------------------------------------------------------------C C2H2 + CH = C3H2 + H ( 3.00E+13, 0.0000, 0.0) C----2009----dup----C2H2 + CH2 = C3H3 + H ( 2.40E+13, 27.6981, 0.0) C----2009----dup----C2H2 + CH2* = C3H3 + H ( 4.00E+13, 0.0000, 0.0) C----2009----dup----C2H2 + CH3 = aC3H4 + H ( 5.72E+20, 131.7960, -2.36) C----2009----dup----C2H2 + CH3 = pC3H4 + H ( 2.72E+18, 84.5168, -1.97) C----2007----dup----C2H2 + C2H = C4H2 + H ( 9.60E+13, 0.0000, 0.0) C----2009----dup----C2H2 + C2H = nC4H3 ( 4.50E+37, 29.7064, -7.68) C----2009----dup----C2H2 + C2H = iC4H3 ( 2.60E+44, 61.2956, -9.47) C----2009----dup----C2H2 + C2H3 = C4H4 + H ( 2.00E+18, 44.3504, -1.68) C----2009----dup----C2H2 + C2H3 = nC4H5 ( 9.3E+38, 50.2080, -8.76) C----2009----dup----C2H2 + C2H3 = iC4H5 ( 1.6E+46, 77.8224, -10.98) C----2009----dup----C2H2 + HCCO = C3H3 + CO ( 1.00E+11, 12.5520, 0.0) C---------------------------------------------------------------------------------------------C C---------------------------------------------------------------------------------------------C C---------------------------------------------------------------------------------------------C C----2009----dup----C2H4 + C2H = C4H4 + H ( 1.20E+13, 0.0000, 0.0) C----2009----dup----C2H4 + C2H3 = C4H6 + H ( 2.8E+21, 61.5885, -2.44) C----2009----dup----C2H4 + O2 = C2H3 + HO2 ( 4.22E+13, 254.3872, 0.0) C---------------------------------------------------------------------------------------------C C---------------------------------------------------------------------------------------------C C---------------------------------------------------------------------------------------------C C----2009----dup----C2H3 + H2O2 = C2H4 + HO2 ( 1.21E+10, -2.4937, 0.0) C----2009----dup----C2H3 + HCO = C2H4 + CO ( 2.50E+13, 0.0000, 0.0) C----2009----dup----C2H3 + CH3 = C2H2 + CH4 ( 3.92E+11, 0.0000, 0.0) C----2009----dup----C2H3 + C2H3 = C4H6 ( 1.5E+42, 52.2289, -8.84) C----2009----dup----C2H3 + C2H3 = iC4H5 + H ( 1.2E+22, 57.1283, -2.44) C----2009----dup----C2H3 + C2H3 = nC4H5 + H ( 2.4E+20, 64.2704, -2.04) C---------------------------------------------------------------------------------------------C C---------------------------------------------------------------------------------------------C C---------------------------------------------------------------------------------------------C C3H2 + O = C2H2 + CO ( 6.80E+13, 0.0000, 0.0) C3H2 + OH = HCO + C2H2 ( 6.80E+13, 0.0000, 0.0) C3H2 + O2 = HCCO + CO + H ( 5.00E+13, 0.0000, 0.0) C3H2 + CH = C4H2 + H ( 5.00E+13, 0.0000, 0.0) C3H2 + CH2 = nC4H3 + H ( 5.00E+13, 0.0000, 0.0) C3H2 + CH3 = C4H4 + H ( 5.00E+12, 0.0000, 0.0) C3H2 + HCCO = nC4H3 + CO ( 1.00E+13, 0.0000, 0.0) C---------------------------------------------------------------------------------------------C C3H3 + H (+ M) = aC3H4 (+ M) ( 3.00E+13, 0.0000, 0.0) LOW ( 1.4E+31, -25.1040, -5.00) TROE ( 0.5, 2000., 10.0, 10000.0) C3H3 + H (+ M) = pC3H4 (+ M) ( 3.00E+13, 0.0000, 0.0) LOW ( 1.4E+31, -25.1040, -5.00) TROE ( 0.5, 2000., 10.0, 10000.0) C------2009-----C3H3 + O = CH2O + C2H ( 2.00E+13, 0.0000, 0.0) C3H3 + OH = C3H2 + H2O ( 2.00E+13, 0.0000, 0.0) C3H3 + OH = C2H3 + HCO ( 4.00E+13, 0.0000, 0.0) C------2009-----C3H3 + O2 = CH2CO + HCO ( 3.00E+10, 12.0416, 0.0) C------2009-----C3H3 + HO2 = aC3H4 + O2 ( 1.00E+12, 0.0000, 0.0) C------2009-----C3H3 + HO2 = pC3H4 + O2 ( 1.00E+12, 0.0000, 0.0) C------2009-----C3H3 + HCO = aC3H4 + CO ( 2.50E+13, 0.0000, 0.0) C------2009-----C3H3 + HCO = pC3H4 + CO ( 2.50E+13, 0.0000, 0.0) C------2009-----C3H3 + CH = iC4H3 + H ( 5.00E+13, 0.0000, 0.0) C------2009-----C3H3 + CH2 = C4H4 + H ( 2.00E+13, 0.0000, 0.0) C----2009----dup----iC4H5 + H = C3H3 + CH3 ( 2.00E+13, 8.3680, 0.0) C----2009----dup----C3H3 + CH3 (+ M) = C4H612 (+ M) ( 1.50E+13, 0.0000, 0.0) C----2009----dup---- LOW ( 2.60E+58, 40.8777, -11.94) C----2009----dup---- TROE ( 0.175, 1340.6, 60000.0, 9769.8) C------2009-----C3H3 + C3H3 => A1 ( 5.00E+12, 0.0000, 0.0) C------2009-----aC3H4 + H = C3H3 + H2 ( 5.75E+07, 31.5055, 1.9) aC3H4 + O = CH2CO + CH2 ( 2.00E+07, 4.1840, 1.8) C------2009-----aC3H4 + OH = C3H3 + H2O ( 5.30E+06, 8.3680, 2.0) C------2009-----aC3H4 + C2H = C2H2 + C3H3 ( 1.00E+13, 0.0000, 0.0) C------2009-----pC3H4 + H = C3H3 + H2 ( 1.15E+08, 31.5055, 1.9) C------2009-----pC3H4 + OH = C3H3 + H2O ( 3.54E+06, 3.6401, 2.12) C------2009-----pC3H4 + C2H = C2H2 + C3H3 ( 1.00E+13, 0.0000, 0.0) C----2009----dup----C4H + H (+ M) = C4H2 (+ M) ( 1.000E+17, 0.0000, -1.000) C----2009----dup---- LOW ( 3.750E+33, 7.9496, -4.800) C----2009----dup---- TROE ( 0.6464, 132.00, 1315.00, 5566.00) C----2007----dup----C4H + C2H2 = C6H2 + H ( 9.60E+13, 0.0000, 0.0) C4H + O = C2H + C2O ( 5.00E+13, 0.0000, 0.0) C4H + O2 = HCCO + C2O ( 5.00E+13, 6.2760, 0.0) C---------------------------------------------------------------------------------------------------C C----2007----dup----C4H + H2 = H + C4H2 ( 4.90E+05, 2.3430, 2.5) C----2007----C4H2 + H = nC4H3 ( 1.10E+42, 64.0152, -8.72) C----2007----C4H2 + H = iC4H3 ( 1.10E+30, 45.1872, -4.92) C------2007------C4H2 + H => nC4H3 ( 2.30E+46, 56.51, -10.15) C------2007------nC4H3 => C4H2 + H ( 1.00E+43, 502.32, -10.15) C------2007------C4H2 + H => iC4H3 ( 6.30E+46, 56.51, -10.15) C------2007------iC4H3 => C4H2 + H ( 2.00E+43, 502.32, -10.15) C----------------------------------------------------------------------------------------------------C C----2009----dup----nC4H3 + M = C4H2 + H + M ( 1.00E+14, 125.58, 0.0) C----2009----dup----iC4H3 + M = C4H2 + H + M ( 2.00E+15, 200.93, 0.0) C----------------------------------------------------------------------------------------------------C C4H2 + O = C3H2 + CO ( 2.70E+13, 7.1965, 0.0) C------2009-----C4H2 + OH = H2C4O + H ( 6.60E+12, -1.7154, 0.0) C4H2 + OH = C4H + H2O ( 3.37E+07, 58.5760, 2.0) C----rasmussen_2004----C4H2 + CH = C5H2 + H ( 5.00E+13, 0.0000, 0.0) C----rasmussen_2004----C4H2 + CH2 = C5H3 + H ( 1.30E+13, 27.6981, 0.0) C----rasmussen_2004----C4H2 + CH2* = C5H3 + H ( 2.00E+13, 0.0000, 0.0) C----2007----dup----C4H2 + C2H = C6H2 + H ( 9.60E+13, 0.0000, 0.0) C------2009-----C4H2 + C2H = n-C6H3 ( 4.50E+37, 29.7064, -7.68) C----2009----dup----H2C4O + H = C2H2 + HCCO ( 5.00E+13, 12.5520, 0.0) C----2009----dup----H2C4O + OH = CH2CO + HCCO ( 1.00E+07, 8.3680, 2.0) H2C4O + O = CH2CO + C2O ( 2.00E+07, 0.8368, 1.9) C------2009-----nC4H3 = iC4H3 ( 4.10E+43, 221.7520, -9.49) C------2009-----nC4H3 + H = iC4H3 + H ( 2.50E+20, 45.1872, -1.67) C-----------------------------------------------------------------------------------------------------C nC4H3 + H = C2H2 + C2H2 ( 6.30E+25, 41.8986, -3.34) iC4H3 + H = C2H2 + C2H2 ( 2.80E+23, 45.1035, -2.55) C------2009-----nC4H3 + H = C4H4 ( 2.00E+47, 54.6849, -10.26) C----2009----dup----iC4H3 + H = C4H4 ( 3.40E+43, 50.7101, -9.01) C------2009-----nC4H3 + H = C4H2 + H2 ( 1.50E+13, 0.0000, 0.00) C----2009----dup----iC4H3 + H = C4H2 + H2 ( 3.00E+13, 0.0000, 0.00) C------2009-----nC4H3 + OH = C4H2 + H2O ( 2.50E+12, 0.0000, 0.00) C----2009----dup----iC4H3 + OH = C4H2 + H2O ( 5.00E+12, 0.0000, 0.00) C----2009----dup----iC4H3 + O2 = HCCO + CH2CO ( 7.86E+16, 0.0000, -1.80) C------2009-----nC4H3 + C2H2 = l-C6H4 + H ( 2.5E+14, 44.3504, -0.56) C----zib-mech-2004----nC4H3 + C2H2 = n-C6H5 ( 2.7E+36, 67.7808, -7.62) C-----------------------------------------------------------------------------------C C----CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC C----CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC C----CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC C----CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC C----CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC C-----2006--------------------------------------------------------------------------C C----2007----nC4H3 + C2H2 = n-C6H5 ( 2.7E+36, 67.7808, -7.62) C-----soot_yield-is-very-sensitive-to-this-reaction---------------------------------C C-----------------------------------------------------------------------------------C nC4H3 + C2H2 = n-C6H5 ( 2.7E+36, 67.7808, -7.62) C-----------------------------------------------------------------------------------C C-----------------------------------------------------------------------------------C C-------------------------n-C6H5 = nC4H3 + C2H2 ( 5.0E+14, 159.1, 0.0) C-----2007--------------------------------------------------------------------------C C----CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC C----CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC C----CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC C----CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC C----CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC C-----2006--------------------------------------------------------------------------C C------2009-----nC4H3 + C2H2 = A1- ( 9.6E+70, 130.9592, -17.77) C-----2008------------nC4H3 + C2H2 = c-C6H4 + H ( 6.9E+46, 125.9384, -10.01) C----------------------------------------------------C C------2009-----nC4H3 + C2H2 = o-C6H4 + H ( 6.9E+46, 125.9384, -10.01) C----2009-----iC4H3 + C2H2 = o-C6H4 + H ( 6.9E+46, 125.9384, -10.01) C-----------------------------------------------------C C----2009----dup----C4H4 + H = nC4H5 ( 1.3E+51, 69.0360, -11.92) C------2009-----C4H4 + H = iC4H5 ( 4.9E+51, 74.0568, -11.92) C------2009-----C4H4 + H = nC4H3 + H2 ( 6.65E+05, 51.2122, 2.53) C------2009-----C4H4 + H = iC4H3 + H2 ( 3.33E+05, 38.6602, 2.53) C------2009-----C4H4 + OH = nC4H3 + H2O ( 3.10E+06, 14.3511, 2.0) C------2009-----C4H4 + OH = iC4H3 + H2O ( 1.55E+06, 1.7991, 2.0) C4H4 + O = pC3H4 + CO ( 3.00E+13, 7.5647, 0.0) C4H4 + C2H3 = l-C6H6 + H ( 2.8E+21, 61.5885, -2.44) C------2009-----nC4H5 = iC4H5 ( 1.5E+67, 247.2744, -16.89) C------2009-----nC4H5 + H = iC4H5 + H ( 3.1E+26, 72.8978, -3.35) C------2009-----C4H6 = iC4H5 + H ( 5.7E+36, 470.0850, -6.27) C------2009-----C4H6 = nC4H5 + H ( 5.3E+44, 517.1759, -8.62) C------2009-----nC4H5 + H = C4H4 + H2 ( 1.5E+13, 0.0000, 0.00) C------2009-----iC4H5 + H = C4H4 + H2 ( 3.0E+13, 0.0000, 0.00) C------2009-----nC4H5 + OH = C4H4 + H2O ( 2.5E+12, 0.0000, 0.00) C------2009-----iC4H5 + OH = C4H4 + H2O ( 5.0E+12, 0.0000, 0.00) nC4H5 + O2 => C2H4 + CO + HCO ( 4.16E+10, 10.4600, 0.00) iC4H5 + O2 = CH2CO + C2H3O ( 7.86E+16, 0.0000, -1.80) C----zib-mech-2004----nC4H5 + C2H2 = n-C6H7 ( 1.1E+14, 12.1336, -1.27) C-----------------------------------------------------------------------------------C C-----2006--------------------------------------------------------------------------C nC4H5 + C2H2 = n-C6H7 ( 1.1E+14, 12.1336, -1.27) C-----2006--------------------------------------------------------------------------C nC4H5 + C2H2 = c-C6H7 ( 5.0E+24, 19.2464, -5.46) nC4H5 + C2H2 = l-C6H6 + H ( 5.8E+08, 45.6056, 1.02) C------2009-----nC4H5 + C2H2 = A1 + H ( 1.6E+16, 22.5936, -1.33) C------2009-----C4H6 + H = nC4H5 + H2 ( 1.33E+06, 51.2122, 2.53) C------2009-----C4H6 + H = iC4H5 + H2 ( 6.65E+05, 38.6602, 2.53) C------2009-----C4H6 + OH = nC4H5 + H2O ( 6.20E+06, 14.3511, 2.0) C------2009-----C4H6 + OH = iC4H5 + H2O ( 3.10E+06, 1.7991, 2.0) C4H6 + C2H3 = C6H8 + H ( 2.8E+21, 61.5885, -2.44) C------2009-----C4H612 + H = C4H6 + H ( 2.00E+13, 16.7360, 0.0) C------2009-----C4H612 + H = iC4H5 + H2 ( 1.70E+05, 10.4182, 2.5) C------2009-----C4H612 + H = aC3H4 + CH3 ( 8.00E+13, 4.1840, 0.0) C------2009-----C4H612 + O = CH2CO + C2H4 ( 1.20E+08, 1.3682, 1.65) C------2009-----C4H612 + O = iC4H5 + OH ( 1.80E+11, 24.6019, 0.70) C------2009-----C4H612 + OH = iC4H5 + H2O ( 3.10E+06, -1.2468, 2.00) C--------------------------------------------------------------------------------------C C5H2 + OH => C4H2 + H + CO ( 2.00E+13, 0.0000, 0.0) C5H2 + CH = C6H2 + H ( 5.00E+13, 0.0000, 0.0) C5H2 + O2 = H2C4O + CO ( 1.00E+12, 0.0000, 0.0) C------rasmussen-test-------------------------------C n-C5H3 + OH = C5H2 + H2O ( 1.00E+13, 0.0000, 0.0) i-C5H3 + OH = C5H2 + H2O ( 1.00E+13, 0.0000, 0.0) C------rasmussen-test-------------------------------C n-C5H3 + CH = C6H2 + H + H ( 5.00E+13, 0.0000, 0.0) n-C5H3 + CH2 = l-C6H4 + H ( 5.00E+13, 0.0000, 0.0) n-C5H3 + O2 = H2C4O + HCO ( 1.00E+12, 0.0000, 0.0) C---------------------------------------------------------------------------------------C C6H + H (+ M) = C6H2 (+ M) ( 1.000E+17, 0.0000, -1.000) LOW ( 3.750E+33, 7.9496, -4.800) TROE ( 0.6464, 132.00, 1315.00, 5566.00) C----zib-mech-2004----C6H2 + H = C6H3 ( 1.10E+30, 45.1872, -4.92) C-----2006--------------------------------------------------------------------------C C------2009-----C6H2 + H = i-C6H3 ( 1.10E+30, 45.1872, -4.92) C-----2006--------------------------------------------------------------------------C C6H + O = C4H + C2O ( 5.00E+13, 0.0000, 0.0) C6H + H2 = H + C6H2 ( 4.90E+05, 2.3430, 2.5) C------------------------------------------------------------------------------------C C6H2 + O = C5H2 + CO ( 2.70E+13, 7.1965, 0.0) C6H2 + OH => C2H + C2H2 + C2O ( 6.60E+12, -1.7154, 0.0) C6H2 + OH = C6H + H2O ( 3.37E+07, 58.5760, 2.0) C------------------------------------------------------------------------------------C C------2009-----i-C6H3 + H = C4H2 + C2H2 ( 2.80E+23, 45.1035, -2.55) C----zib-mech-2004----C6H3 + H = l-C6H4 ( 3.40E+43, 50.7101, -9.01) C----2006-----see---zib-mechanism----------------------------------------------------C C------2009-----n-C6H3 + H = C6H2 + H2 ( 3.00E+13, 0.0000, 0.00) C------2009-----i-C6H3 + H = C6H2 + H2 ( 3.00E+13, 0.0000, 0.00) C------2009-----n-C6H3 + OH = C6H2 + H2O ( 5.00E+12, 0.0000, 0.00) C------2009-----i-C6H3 + OH = C6H2 + H2O ( 5.00E+12, 0.0000, 0.00) i-C6H3 + O2 => CO + C3H2 + HCCO ( 5.00E+11, 0.0000, 0.00) C----zib-mech-2004----l-C6H4 + H = n-C6H5 ( 5.9E+39, 65.2704, -8.25) C----2006-----see---zib-mechanism----------------------------------------------------C C------2009-----l-C6H4 + H = A1- ( 1.7E+78, 131.3776, -19.72) C-----2008-----------l-C6H4 + H = c-C6H4 + H ( 1.4E+54, 144.3480, -11.70) C------2009-----l-C6H4 + H = o-C6H4 + H ( 1.4E+54, 144.3480, -11.70) C----zib-mech-2004----l-C6H4 + H = C6H3 + H2 ( 6.65E+06, 38.6602, 2.53) C----zib-mech-2004----l-C6H4 + OH = C6H3 + H2O ( 3.10E+06, 1.7991, 2.0) C----2006-----see---zib-mechanism----------------------------------------------------C C----2007----c-C6H4 + H = A1- ( 2.4E+60, 123.4280, -13.66) C----2007----A1- = c-C6H4 + H ( 4.3E+12, 323.6, 0.62) C----2007----C4H2 + C2H2 = c-C6H4 ( 1.4E+07, 106.4, 1.40) C----2007----------------------------------------------------------------------------C C----CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC C----CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC C----CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC C----CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC C----CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC n-C6H5 = A1- ( 5.1E+54, 149.3688, -13.11) C---------------------------------------------------A1- = n-C6H5 ( 1.0E+15, 280.5, 0.0) C----2007-----------------------------------------------------------------------------C C----CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC C----CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC C----CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC C----CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC C----CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC C------------------------------------------------------------------------------------C C---2008--------------n-C6H5 = c-C6H4 + H ( 1.3E+59, 259.4080, -13.56) n-C6H5 = o-C6H4 + H ( 1.3E+59, 259.4080, -13.56) n-C6H5 + H = i-C6H5 + H ( 2.50E+20, 45.1872, -1.67) n-C6H5 + H = C4H4 + C2H2 ( 6.30E+25, 41.8986, -3.34) i-C6H5 + H = C4H4 + C2H2 ( 2.80E+23, 45.1035, -2.55) C----zib-mech-2004----n-C6H5 + H = l-C6H6 ( 2.00E+47, 54.6849, -10.26) C----zib-mech-2004----i-C6H5 + H = l-C6H6 ( 3.40E+43, 50.7101, -9.01) C----2006-----see---zib-mechanism----------------------------------------------------C n-C6H5 + H = l-C6H4 + H2 ( 1.50E+13, 0.0000, 0.00) i-C6H5 + H = l-C6H4 + H2 ( 3.00E+13, 0.0000, 0.00) n-C6H5 + OH = l-C6H4 + H2O ( 2.50E+12, 0.0000, 0.00) i-C6H5 + OH = l-C6H4 + H2O ( 5.00E+12, 0.0000, 0.00) n-C6H5 + O2 => C4H4 + CO + HCO ( 4.16E+10, 10.4600, 0.00) i-C6H5 + O2 => CH2CO + CH2CO + C2H ( 7.86E+16, 0.0000, -1.80) C----zib-mech-2004----l-C6H6 + H = n-C6H7 ( 1.5E+16, 6.6944, -1.69) C----2006-----see---zib-mechanism----------------------------------------------------C l-C6H6 + H = c-C6H7 ( 4.7E+27, 15.8992, -6.11) l-C6H6 + H = A1 + H ( 2.0E+18, 18.8280, -1.73) C----zib-mech-2004----l-C6H6 + H = n-C6H5 + H2 ( 6.65E+05, 51.2122, 2.53) C----zib-mech-2004----l-C6H6 + H = i-C6H5 + H2 ( 3.33E+05, 38.6602, 2.53) C----zib-mech-2004----l-C6H6 + OH = n-C6H5 + H2O ( 6.20E+06, 14.3511, 2.0) C----zib-mech-2004----l-C6H6 + OH = i-C6H5 + H2O ( 3.10E+06, 1.7991, 2.0) C----zib-mech-2004----n-C6H7 = c-C6H7 ( 1.2E+31, 37.2376, -7.95) C----2006-----see---zib-mechanism----------------------------------------------------C n-C6H7 = A1 + H ( 3.2E+26, 64.8520, -4.99) n-C6H7 + H = i-C6H7 + H ( 2.4E+49, 63.1784, -10.72) i-C6H7 + H = C6H8 ( 1.8E+39, 46.0240, -7.62) n-C6H7 + H = C6H8 ( 5.6E+48, 61.5048, -10.54) C----zib-mech-2004----n-C6H7 + H = l-C6H6 + H2 ( 1.5E+13, 0.0000, 0.00) C----2006-----see---zib-mechanism----------------------------------------------------C i-C6H7 + H = l-C6H6 + H2 ( 3.0E+13, 0.0000, 0.00) n-C6H7 + OH = l-C6H6 + H2O ( 2.5E+12, 0.0000, 0.00) i-C6H7 + OH = l-C6H6 + H2O ( 5.0E+12, 0.0000, 0.00) n-C6H7 + O2 => C4H6 + CO + HCO ( 4.16E+10, 10.4600, 0.00) i-C6H7 + O2 => CH2CO + CH2CO + C2H3 ( 7.86E+16, 0.0000, -1.80) C------------------------------------------------------------------------------------C C6H8 + H = n-C6H7 + H2 ( 1.33E+06, 51.2122, 2.53) C6H8 + H = i-C6H7 + H2 ( 6.65E+05, 38.6602, 2.53) C6H8 + OH = n-C6H7 + H2O ( 6.20E+06, 14.3511, 2.0) C6H8 + OH = i-C6H7 + H2O ( 3.10E+06, 1.7991, 2.0) C----zib-mech-2004----A1 + H = c-C6H7 ( 2.0E+38, 26.7776, -8.32) C----2006-----see---zib-mechanism----------------------------------------------------C C-----2007----A1 + H = A1- + H2 ( 2.50E+14, 66.9440, 0.0) C-----2007----------A1 + H = A1- + H2 ( 3.98E+14, 30.09, 0.0) C-----2007----------A1- + H2 = A1 + H (5.70D+4, 26.28, 2.43) C-----2007---------------------------------------------------------------------------C C-----*****************************************************************--------------C C-----*****************************************************************--------------C C-----*****************************************************************--------------C C-----*****************************************************************--------------C C-----WANG--FRENKLACH----COMB-SYMP-28-2000-1545--------------------------------------C C------2008---------A1- (+ M8) = c-C6H4 + H (+ M8) (4.30D+12, 323.58, 0.62) C------2008--------- LOW ( 1.00D+84, 377.16, -18.87) C------2008--------- TROE ( 0.902, 696.0, 358.0, 3856.0) C------2008---------C4H2 + C2H2 = c-C6H4 (1.40D+7, 106.37, 1.45) C------2009-----A1- (+ M8) = o-C6H4 + H (+ M8) (4.30D+12, 323.58, 0.62) C------2009----- LOW ( 1.00D+84, 377.16, -18.87) C------2009----- TROE ( 0.902, 696.0, 358.0, 3856.0) C------2009-----C4H2 + C2H2 = o-C6H4 (1.40D+7, 106.37, 1.45) C----5-atm------C4H2 + C2H2 = c-C6H4 (5.00D+78, 284.31, -19.31) C------2008-----------c-C6H4 + C2H2 = A1C2H ( 2.00D+13, 83.72, 0.0) o-C6H4 + C2H2 = A1C2H ( 2.00D+13, 83.72, 0.0) C----2009----dup---A1- + H2 = A1 + H (5.70D+4, 26.28, 2.43) A1- + C2H2 = A1C2H + H ( 4.60D+12, 33.06, 0.0) C------2009-----A1 + A1- = P2 + H ( 2.00D+12, 46.05, 0.0) C------2009-----A1- + A1- = P2 ( 2.00D+19, 12.14, -2.1) C----2009----dup---C2H + H2 = H + C2H2 ( 4.90D+05, 2.34, 2.5) C4H + H2 = H + C4H2 ( 4.90D+05, 2.34, 2.5) C----2009----dup---C2H2 + C2H = C4H2 + H ( 9.60D+13, 0.0, 0.0) C----2009----dup---C4H2 + C2H = C6H2 + H ( 3.00D+13, 0.0, 0.0) C4H + C2H2 = C6H2 + H ( 3.00D+13, 0.0, 0.0) C----2007----dup----C2H + H (+ M8) = C2H2 (+ M8) (1.00D+17, 0.0, -1.0) C----2007----dup---- LOW (2.60D+33, 7.95, -4.8) C----2007----dup---- TROE (0.646, 132.0, 1315.0, 5566.0) C----2007----dup----C4H + H (+ M8) = C4H2 (+ M8) (1.00D+17, 0.0, -1.0) C----2007----dup---- LOW (2.60D+33, 7.95, -4.8) C----2007----dup---- TROE (0.646, 132.0, 1315.0, 5566.0) C----2007----dup----H + H + M3 = H2 + M3 ( 6.30D+17, 0.0, -1.0) C-----*****************************************************************--------------C C-----*****************************************************************--------------C C-----*****************************************************************--------------C C-----*****************************************************************--------------C C------2009-----A1 + OH = A1- + H2O ( 1.60E+08, 6.0668, 1.42) C------2009-----A1- + H (+ M8) = A1 (+ M8) ( 1.0E+14, 0.0000, 0.00) C------2009----- LOW ( 6.6E+75, 29.2880, -16.30) C------2009----- TROE ( 1.0, 0.1, 584.9, 6113.) nC4H3 + C4H2 = A1C2H- ( 9.6E+70, 130.9592, -17.77) C-------------------------------------------------------------------------------------C A1 + C2H = A1C2H + H ( 5.00E+13, 0.0000, 0.0) A1- + C2H2 = n-A1C2H2 ( 7.0E+38, 68.6176, -8.02) C--------------------------------------------------------------------------------------C C----2007----A1- + C2H2 = A1C2H + H ( 3.3E+33, 106.6920, -5.70) A1C2H + H = n-A1C2H2 ( 3.0E+43, 63.8980, -9.22) A1C2H + H = i-A1C2H2 ( 3.0E+43, 63.8980, -9.22) A1C2H + H = A1C2H* + H2 ( 2.50E+14, 66.9440, 0.0) A1C2H + H = A1C2H- + H2 ( 2.50E+14, 66.9440, 0.0) A1C2H + OH = A1C2H* + H2O ( 1.60E+08, 6.0668, 1.42) A1C2H + OH = A1C2H- + H2O ( 1.60E+08, 6.0668, 1.42) C---------------------------------------------------------------------------------------C A1C2H- + H (+ M) = A1C2H (+ M) ( 1.0E+14, 0.0000, 0.00) LOW ( 6.6E+75, 29.2880, -16.30) TROE ( 1.0, 0.1, 584.9, 6113.) A1C2H* + H (+ M) = A1C2H (+ M) ( 1.0E+14, 0.0000, 0.00) LOW ( 6.6E+75, 29.2880, -16.30) TROE ( 1.0, 0.1, 584.9, 6113.) C----------------------------------------------------------------------------------------C A1 + C2H3 = A1C2H3 + H ( 7.90E+11, 26.7776, 0.0) C-----------------------------------------------------------------------------------------C A1- + C2H4 = A1C2H3 + H ( 2.51E+12, 25.8990, 0.00) A1- + C2H3 = A1C2H3 ( 1.2E+27, 30.2712, -4.22) A1- + C2H3 = i-A1C2H2 + H ( 8.5E-02, 77.0860, 4.71) A1- + C2H3 = n-A1C2H2 + H ( 9.4E+00, 97.2111, 4.14) C------------------------------------------------------------------------------------------C A1C2H3 = i-A1C2H2 + H ( 5.3E+27, 457.4451, -3.63) A1C2H3 = n-A1C2H2 + H ( 1.1E+32, 499.9169, -4.77) A1C2H3 + H = A1C2H3* + H2 ( 2.50E+14, 66.9440, 0.0) A1C2H3 + OH = A1C2H3* + H2O ( 1.60E+08, 6.0668, 1.42) A1C2H3* + H (+ M) = A1C2H3 (+ M) ( 1.0E+14, 0.0000, 0.00) LOW ( 6.6E+75, 29.2880, -16.30) TROE ( 1.0, 0.1, 584.9, 6113.) A1C2H3 + H = n-A1C2H2 + H2 ( 6.65E+06, 51.2122, 2.53) A1C2H3 + H = i-A1C2H2 + H2 ( 3.33E+05, 38.6602, 2.53) A1C2H3 + OH = n-A1C2H2 + H2O ( 3.10E+06, 14.3511, 2.0) A1C2H3 + OH = i-A1C2H2 + H2O ( 1.55E+06, 1.7991, 2.0) C-------------------------------------------------------------------------------------------C n-A1C2H2 + H = A1C2H + H2 ( 1.5E+13, 0.0000, 0.0) i-A1C2H2 + H = A1C2H + H2 ( 3.0E+13, 0.0000, 0.0) n-A1C2H2 + H = i-A1C2H2 + H ( 9.9E+04, 92.2154, 3.37) n-A1C2H2 + OH = A1C2H + H2O ( 2.5E+12, 0.0000, 0.0) i-A1C2H2 + OH = A1C2H + H2O ( 5.0E+12, 0.0000, 0.0) C--------------------------------------------------------------------------------------------C A1C2H* + C2H2 = A2-1 ( 2.2E+62, 138.4904, -14.56) A1C2H* + C2H2 = A1C2H)2 + H ( 1.8E+19, 78.6592, -1.67) A1C2H* + C2H2 = naphthyne + H ( 5.7E+64, 238.4880, -14.41) C---------------------------------------------------------------------------------------------C A1C2H)2 + H = A2-1 ( 1.4E+64, 125.1016, -14.57) A1C2H)2 + H = naphthyne + H ( 1.9E+73, 254.8056, -16.30) naphthyne + H = A2-1 ( 4.9E+52, 138.0720, -12.43) A1C2H + C2H = A1C2H)2 + H ( 5.00E+13, 0.0000, 0.0) C----------------------------------------------------------------------------------------------C A1C2H3* + C2H2 = A2 + H ( 1.6E+16, 27.6144, -1.33) n-A1C2H2 + C2H2 = A2 + H ( 1.6E+16, 22.5936, -1.33) A2 + H = A2-1 + H2 ( 2.50E+14, 66.9440, 0.0) A2 + H = A2-2 + H2 ( 2.50E+14, 66.9440, 0.0) A2 + OH = A2-1 + H2O ( 1.60E+08, 6.0668, 1.42) A2 + OH = A2-2 + H2O ( 1.60E+08, 6.0668, 1.42) A2-1 + H (+ M) = A2 (+ M) ( 1.00E+14, 0.0000, 0.0) LOW ( 3.80E+127, 78.1404, -31.434) TROE ( 0.200, 122.8, 478.4, 5411.9) A2-2 + H (+ M) = A2 (+ M) ( 1.00E+14, 0.0000, 0.00) LOW ( 9.50E+129, 78.5839, -32.132) TROE ( 0.870, 492.7, 117.9, 5652.0) A2-1 + H = A2-2 + H ( 2.40E+24, 189.4557, -1.81) C------------------------------------------------------------------------------------------------C A2 + C2H = A2C2HA + H ( 5.00E+13, 0.0000, 0.0) A2 + C2H = A2C2HB + H ( 5.00E+13, 0.0000, 0.0) C-------------------------------------------------------------------------------------------------C A2-1 + C2H2 = A2C2H2 ( 1.7E+43, 88.2824, -9.12) A2-1 + C2H2 = A2C2HA + H ( 1.3E+24, 94.5584, -3.06) A2C2HA + H = A2C2H2 ( 5.9E+46, 79.9144, -10.03) A2C2H2 + H = A2C2HA + H2 ( 1.50E+13, 0.0000, 0.0) A2C2H2 + OH = A2C2HA + H2O ( 2.50E+12, 0.0000, 0.0) A2C2HA + H = A2C2HA* + H2 ( 2.50E+14, 66.9440, 0.0) A2C2HB + H = A2C2HB* + H2 ( 2.50E+14, 66.9440, 0.0) A2C2HA + OH = A2C2HA* + H2O ( 1.60E+08, 6.0668, 1.42) A2C2HB + OH = A2C2HB* + H2O ( 1.60E+08, 6.0668, 1.42) A2C2HB* + H (+ M) = A2C2HB (+ M) ( 1.00E+14, 0.0000, 0.0) LOW ( 3.80E+127, 78.1404, -31.434) TROE ( 0.200, 122.8, 478.4, 5411.9) A2C2HA* + H (+ M) = A2C2HA (+ M) ( 1.00E+14, 0.0000, 0.00) LOW ( 9.50E+129, 78.5839, -32.132) TROE ( 0.870, 492.7, 117.9, 5652.0) A2C2HB* + C2H2 = A3-1 ( 1.1E+62, 138.4904, -14.56) A2C2HB* + C2H2 = A2C2H)2 + H ( 1.8E+19, 78.6592, -1.67) A2C2H)2 + H = A3-1 ( 6.9E+63, 125.1016, -14.57) A2C2HA* + C2H2 = A3-4 ( 1.1E+62, 138.4904, -14.56) A2C2HA* + C2H2 = A2C2H)2 + H ( 1.8E+19, 78.6592, -1.67) A2C2H)2 + H = A3-4 ( 6.9E+63, 125.1016, -14.57) A2C2HA + C2H = A2C2H)2 + H ( 5.00E+13, 0.0000, 0.0) A2C2HB + C2H = A2C2H)2 + H ( 5.00E+13, 0.0000, 0.0) C---------------------------------------------------------------------------------------------------C A3 + H = A3-1 + H2 ( 2.50E+14, 66.9440, 0.0) A3 + H = A3-4 + H2 ( 2.50E+14, 66.9440, 0.0) A3 + OH = A3-1 + H2O ( 1.60E+08, 6.0668, 1.42) A3 + OH = A3-4 + H2O ( 1.60E+08, 6.0668, 1.42) A3-1 + H (+ M) = A3 (+ M) ( 1.00E+14, 0.0000, 0.0) LOW ( 4.0E+148, 85.9854, -37.505) TROE ( 1.000, 536.3, 144.9, 5632.8) A3-4 + H (+ M) = A3 (+ M) ( 1.00E+14, 0.0000, 0.0) LOW ( 2.1E+139, 76.8936, -34.803) TROE ( 0.001, 171.4, 171.4, 4992.8) A3-1 + H = A3-4 + H ( 3.80E+40, 258.4959, -6.309) C----------------------------------------------------------------------------------------------------C A1- + C4H4 = A2 + H ( 3.3E+33, 106.6920, -5.70) A2-1 + C4H4 = A3 + H ( 3.3E+33, 106.6920, -5.70) A2-2 + C4H4 = A3 + H ( 3.3E+33, 106.6920, -5.70) C-----------------------------------------------------------------------------------------------------C A2R5 + H = A2R5- + H2 ( 2.50E+14, 66.9440, 0.0) A2R5 + OH = A2R5- + H2O ( 1.60E+8, 6.0668, 1.42) A2R5- + H (+ M) = A2R5 (+ M) ( 1.0E+14, 0.0000, 0.00) LOW ( 6.6E+75, 29.2880, -16.30) TROE ( 1.0, 0.1, 584.9, 6113.) A2-1 + C2H2 = A2R5 + H ( 1.9E+31, 90.3744, -5.26) A2C2HA + H = A2R5 + H ( 4.6E+37, 96.6504, -7.03) A2C2H2 = A2R5 + H ( 1.56E+46, 172.7992, -10.27) C------------------------------------------------------------------------------------------------------C A1C2H* + A1 = A3 + H ( 1.1E+23, 66.4838, -2.92) A1- + A1C2H = A3 + H ( 1.1E+23, 66.4838, -2.92) A3 + C2H = A3C2H + H ( 5.00E+13, 0.0000, 0.00) C------------------------------------------------------------------------------------------------------C A3-4 + C2H2 = A3C2H2 ( 8.0E+61, 145.6032, -14.50) A3-4 + C2H2 = A3C2H + H ( 1.2E+26, 126.3568, -3.44) A3-4 + C2H2 = A4 + H ( 6.6E+24, 74.4752, -3.36) C-------------------------------------------------------------------------------------------------------C A3C2H + H = A3C2H2 ( 1.9E+64, 122.5912, -15.12) A3C2H + H = A4 + H ( 9.0E+38, 86.6088, -7.39) A3C2H2 = A4 + H ( 2.0E+63, 180.7488, -15.28) A4 + H = A4- + H2 ( 2.50E+14, 66.9440, 0.0) A4 + OH = A4- + H2O ( 1.60E+08, 6.0668, 1.42) A4- + H = A4 ( 1.00E+14, 0.0000, 0.0) C--------------------------------------------------------------------------------------------------------C C----2007-----------------------------------------------------------C C----2007----------A1 + A1- = P2 + H ( 1.1E+23, 66.4838, -2.92) C----2007----A1 + A1- = P2 + H ( 3.16E+12, 35.6, 0.0) C----2007-----------------------------------------------------------C C----2007----A1 + A1- = P2-H ( 3.7E+32, 41.2961, -6.74) C----2007----P2-H = P2 + H ( 3.8E+37, 116.6499, -7.96) C----2007------------------------------------------------------------C C----2007-----------A1- + A1- = P2 ( 2.0E+19, 12.1336, -2.05) C----2007----A1- + A1- = P2 ( 2.0E+19, 12.14, -2.1) C----2007------------------------------------------------------------C A1- + A1- = P2- + H ( 2.3E-01, 121.1268, 4.62) P2 = P2- + H ( 1.1E+25, 478.1057, -2.72) P2 + H = P2- + H2 ( 2.50E+14, 66.9440, 0.0) P2 + OH = P2- + H2O ( 1.60E+08, 6.0668, 1.42) P2- + C2H2 = A3 + H ( 4.6E+06, 30.5432, 1.97) A1 + O = C6H5O + H ( 2.20E+13, 18.9535, 0.0) A1 + OH = C6H5OH + H ( 1.30E+13, 44.3504, 0.0) A1- + O2 = C6H5O + O ( 2.10E+12, 31.2545, 0.0) C------2009-----C6H5O = CO + C5H5 ( 2.50E+11, 183.6776, 0.0) C------2009-----C6H5O + H = CO + C5H6 ( 3.00E+13, 0.0000, 0.0) C-------------------------------------------------------------------------------------------------------C C6H5O + O = HCO + C2H2 + C2H2 + CO ( 3.00E+13, 0.0000, 0.0) C6H5O + H (+ M) = C6H5OH (+ M) ( 2.5E+14, 0.0000, 0.0) LOW ( 1.00E+94, 58.0739, -21.84) TROE ( 0.043, 304.2, 60000., 5896.4) C------2009-----C6H5OH + H = C6H5O + H2 ( 1.15E+14, 51.8816, 0.0) C------2009-----C6H5OH + O = C6H5O + OH ( 2.80E+13, 30.7608, 0.0) C------2009-----C6H5OH + OH = C6H5O + H2O ( 6.00E+12, 0.0000, 0.0) C------2009-----c-C5H5 + H (+ M8) = c-C5H6 (+ M8) ( 1.0E+14, 0.0000, 0.0) C------2009----- LOW ( 4.4E+80, 54.3669, -18.28) C------2009----- TROE ( 0.068, 400.7, 4135.8, 5501.9) C------2009-----c-C5H5 + O = nC4H5 + CO ( 1.00E+14, 0.0000, 0.0) C------2009-----c-C5H5 + OH = C5H4OH + H ( 5.00E+12, 0.0000, 0.0) C----2008---------C5H5 + HO2 = C5H5O + OH ( 3.00E+13, 0.0000, 0.0) C------2009-----c-C5H6 + H = c-C5H5 + H2 ( 2.20E+08, 12.5520, 1.77) C------2009-----c-C5H6 + O = c-C5H5 + OH ( 1.80E+13, 12.8867, 0.0) C------2009-----c-C5H6 + OH = c-C5H5 + H2O ( 3.43E+09, -1.8702, 1.18) C----2008---------C5H5O = nC4H5 + CO ( 2.50E+11, 183.6776, 0.0) C----2008---------C5H5O + H = CH2O + C2H2 + C2H2 ( 3.00E+13, 0.0000, 0.0) C----2008---------C5H5O + O = CO2 + nC4H5 ( 3.00E+13, 0.0000, 0.0) C---------------------------------------------------------------------------------------------------------C C------2009-----C5H4OH = C5H4O + H ( 2.10E+13, 200.8320, 0.0) C5H4OH + H = CH2O + C2H2 + C2H2 ( 3.00E+13, 0.0000, 0.0) C5H4OH + O = CO2 + nC4H5 ( 3.00E+13, 0.0000, 0.0) C------2009-----C5H4O = CO + C2H2 + C2H2 ( 1.00E+15, 326.3520, 0.0) C5H4O + O = CO2 + C2H2 + C2H2 ( 3.00E+13, 0.0000, 0.0) C----------------------------------------------------------------------------------------------------------C C----dup---2007---A1C2H + OH => A1- + CH2CO ( 2.18E-04, -4.1840, 4.5) A1C2H + O => HCCO + A1- ( 2.04E+07, 7.9496, 2.0) A1C2H + O => C2H + C6H5O ( 2.20E+13, 18.9535, 0.0) A1C2H + OH => C6H5O + C2H2 ( 1.30E+13, 44.3504, 0.0) C----------------------------------------------------------------------------------------------------------C A1C2H* + O2 => l-C6H4 + CO + HCO ( 2.10E+12, 31.2545, 0.0) A1C2H- + O2 => l-C6H4 + CO + HCO ( 2.10E+12, 31.2545, 0.0) C----------------------------------------------------------------------------------------------------------C A1C2H)2 + OH => A1C2H- + CH2CO ( 2.18E-04, -4.1840, 4.5) A1C2H)2 + OH => C4H2 + C6H5O ( 1.30E+13, 44.3504, 0.0) A1C2H)2 + O => C6H5O + C4H ( 2.20E+13, 18.9535, 0.0) A1C2H)2 + O => HCCO + A1C2H- ( 2.04E+07, 7.9496, 2.0) C-----------------------------------------------------------------------------------------------------------C n-A1C2H2 + O2 => A1- + CO + CH2O ( 1.00E+11, 0.0000, 0.0) C----------------------------------------------------------------------------------------------------------C A1C2H3 + OH => C6H5O + C2H4 ( 1.30E+13, 44.3504, 0.0) A1C2H3 + O => A1- + CH3 + CO ( 1.92E+07, 0.9205, 1.83) A1C2H3 + O => C2H3 + C6H5O ( 2.20E+13, 18.9535, 0.0) C------------------------------------------------------------------------------------------------------------C A1C2H3* + O2 => l-C6H6 + CO + HCO ( 2.10E+12, 31.2545, 0.0) C------------------------------------------------------------------------------------------------------------C A2 + OH => A1C2H + CH2CO + H ( 1.30E+13, 44.3504, 0.0) A2 + O => CH2CO + A1C2H ( 2.20E+13, 18.9535, 0.0) C------------------------------------------------------------------------------------------------------------C A2-1 + O2 => A1C2H + HCO + CO ( 2.10E+12, 31.2545, 0.0) A2-2 + O2 => A1C2H + HCO + CO ( 2.10E+12, 31.2545, 0.0) C------------------------------------------------------------------------------------------------------------C A2C2HA + OH => A2-1 + CH2CO ( 2.18E-04, -4.1840, 4.5) A2C2HB + OH => A2-2 + CH2CO ( 2.18E-04, -4.1840, 4.5) A2C2HA + OH => A1C2H + H2C4O + H ( 1.30E+13, 44.3504, 0.0) A2C2HB + OH => A1C2H + H2C4O + H ( 1.30E+13, 44.3504, 0.0) A2C2HA + O => A1C2H)2 + CH2CO ( 2.20E+13, 18.9535, 0.0) A2C2HB + O => A1C2H)2 + CH2CO ( 2.20E+13, 18.9535, 0.0) A2C2HA + O => HCCO + A2-1 ( 2.04E+07, 7.9496, 2.0) A2C2HB + O => HCCO + A2-2 ( 2.04E+07, 7.9496, 2.0) C-------------------------------------------------------------------------------------------------------------C A2C2HA* + O2 => A2-1 + CO + CO ( 2.10E+12, 31.2545, 0.0) A2C2HB* + O2 => A2-2 + CO + CO ( 2.10E+12, 31.2545, 0.0) C------------------------------------------------------------------------------------------------------------C A3 + O => A2C2HA + CH2CO ( 1.10E+13, 18.9535, 0.0) A3 + O => A2C2HB + CH2CO ( 1.10E+13, 18.9535, 0.0) A3 + OH => A2C2HB + CH2CO + H ( 6.50E+12, 44.3504, 0.0) A3 + OH => A2C2HA + CH2CO + H ( 6.50E+12, 44.3504, 0.0) C------------------------------------------------------------------------------------------------------------C A3C2H + OH => A2C2HA + H2C4O + H ( 6.50E+12, 44.3504, 0.0) A3C2H + OH => A2C2HB + H2C4O + H ( 6.50E+12, 44.3504, 0.0) A3C2H + OH => A3-4 + CH2CO ( 2.18E-04, -4.1840, 4.5) A3C2H + O => A2C2HA + H2C4O ( 1.10E+13, 18.9535, 0.0) A3C2H + O => A2C2HB + H2C4O ( 1.10E+13, 18.9535, 0.0) C------------------------------------------------------------------------------------------------------------C A3-4 + O2 => A2C2HB + HCO + CO ( 2.10E+12, 31.2545, 0.0) A3-1 + O2 => A2C2HA + HCO + CO ( 2.10E+12, 31.2545, 0.0) C------------------------------------------------------------------------------------------------------------C A4- + O2 => A3-4 + CO + CO ( 2.10E+12, 31.2545, 0.0) A4 + O => A3-4 + HCCO ( 2.20E+13, 18.9535, 0.0) A4 + OH => A3-4 + CH2CO ( 1.30E+13, 44.3504, 0.0) C--------------------------------------------------------------------------C C--------------------------------------------------------------------------C C--------------------------------------------------------------------------C C--------------------------------------------------------------------------C C----------2007----------------------------------------------------------------C C----------2007----------------------------------------------------------------C C----2007----added--------------------------------------------------------------C C----2007----added--------------------------------------------------------------C C4H4 + C2H3 = nC4H3 + C2H4 ( 1.0E+13, 60.7, 0.0) C4H4 + C2H = nC4H3 + C2H2 ( 4.0E+13, 0.0, 0.0) C4H4 + C2H = iC4H3 + C2H2 ( 4.0E+13, 0.0, 0.0) C4H4 + C2H = i-C6H5 ( 0.10D+14, 0.0, 0.0) C4H4 = C4H2 + H2 ( 1.1E+13, 313.9, 0.0) C-------------------------------------------------------------------------------------------------------------C C4H2 + C2H3 = i-C6H5 ( 0.10D+14, 0.0, 0.0) C4H2 + C2H2 = C6H2 + H2 ( 1.50E+13, 178.7, 0.0) C-------------------------------------------------------------------------------------------------------------C C2H2 + C2H2 = C4H2 + H2 ( 1.50E+13, 177.9, 0.0) C-------------------------C2H2 + C2H2 = C4H4 ( 1.5E+05, 147.3, 0.0) C----2009----C2H2 + C2H2 = C4H4 (3.9E+12, 135.83, 0.0) C----------2007-----C2H2 + C2H2 = C4H2 + H2 ( 1.50E+13, 218.5, 0.0) C-------------------------------------------------------------------------------------------------------------C C-----the beginning of Roth's mechanism C-------------------------------------------------------------------------------------------------------------C C + CH2 = CH + CH ( 1.60E+12, 196.2, 0.0) C + CH = C2 + H ( 5.00D+14, 0.0, 0.0) C + C2H = C3 + H ( 7.00D+14, 0.0, 0.0) C-------------------------------------------------------------------------------------------------------------C CH + CH = C2 + H + H ( 1.00D+14, 0.0, 0.0) C-------------------------------------------------------------------------------------------------------------C CH2 + M = CH + H + M ( 2.88D+14, 330.8, 0.0) C-------------------------------------------------------------------------------------------------------------C C2 + H2 = C2H + H ( 6.60D+13, 33.2, 0.0) C----2015----duplicated---C2 + M = C + C + M ( 1.50D+16, 596.1, 0.0) C2 + CH = C3 + H ( 2.00D+14, 0.0, 0.0) C----2015----duplicated---C2 + C2 = C3 + C ( 3.20D+14, 0.0, 0.0) C----2015----duplicated---C2 + C3 = C4 + C ( 3.20D+14, 0.0, 0.0) C2 + C2 + M = C4 + M ( 1.00D+27, 0.0,-3.0) C2 + C2H = C4 + H ( 1.20D+14, 0.0, 0.0) C2 + C4H = C2H + C4 ( 1.20D+14, 0.0, 0.0) C2 + C4H + M = C6H + M ( 2.09D+23, 0.0,-3.0) C-------------------------------------------------------------------------------------------------------------C C2H + M = C2 + H + M ( 1.74D+35, 477.2, -5.16) C2H + C2H = C2H2 + C2 ( 1.00D+13, 0.0, 0.0) C2H + C2H = C4H + H ( 1.00D+14, 0.0, 0.0) C2H + C2H3 = C2H2 + C2H2 ( 2.0E+13, 0.0, 0.0) C2H + C2H4 = C2H3 + C2H2 ( 1.0E+13, 0.0, 0.0) C2H + nC4H3 = C2H2 + C4H2 ( 1.0E+14, 0.0, 0.0) C2H + C8H = C8H2 + C2 ( 2.00E+13, 0.0, 0.0) C2H + C8H2 = C6H2 + C4H ( 1.0E+14, 0.0, 0.0) C--------------------------------------------------------------------------------------------------------------C C--------------------------------------------------------------------------------------------------------------C C----2015----duplicated---C3 + M = C2 + C + M ( 4.00D+16, 627.9, 0.0) C--------------------------------------------------------------------------------------------------------------C C3H + M = C3 + H + M ( 1.58D+14, 165.0, 0.0) C--------------------------------------------------------------------------------------------------------------C C3H2 + M = C3H + H + M ( 1.00D+15, 251.2, 0.0) C--------------------------------------------------------------------------------------------------------------C C4 + H + M = C4H + M ( 1.74D+37, 0.0,-5.5) C--------------------------------------------------------------------------------------------------------------C C4H + C2H = C2H2 + C4 ( 1.0E+13, 0.0, 0.0) C4H + C2H = C6H + H ( 1.0E+14, 0.0, 0.0) C4H + C2H3 = C2H2 + C4H2 ( 1.0E+14, 0.0, 0.0) C4H + C4H = C4 + C4H2 ( 1.20D+14, 0.0, 0.0) C4H + C4H = C8H + H ( 1.0E+14, 0.0, 0.0) C4H + nC4H3 = C4H2 + C4H2 ( 1.0E+13, 0.0, 0.0) C4H + C6H = C4 + C6H2 ( 1.20D+14, 0.0, 0.0) C4H + C6H2 = C4H2 + C6H ( 1.00D+13, 0.0, 0.0) C4H + C8H2 = C4H2 + C8H ( 2.00D+13, 0.0, 0.0) C4H + C8H = C4 + C8H2 ( 2.00D+13, 0.0, 0.0) C--------------------------------------------------------------------------------------------------------------C C4H2 + C2H = C4H + C2H2 ( 1.00E+13, 0.0, 0.0) C----dup----C4H2 + C2H = i-C6H3 ( 0.10D+14, 0.0, 0.0) C4H2 + nC4H3 = C4H + C4H4 ( 2.0E+13, 83.7, 0.0) C---------------------------------------------------------------------------------------------------------------C C----2009----iC4H3 + C2H2 = H + C6H4X ( 0.16D+14, 105.0, 0.0) nC4H3 + C2H3 = l-C6H6 ( 0.10D+14, 0.0, 0.0) C--------------------------------------------------------------------------------------------------------------C C6H + H = C4 + C2H2 ( 1.00D+14, 0.0, 0.0) C6H + C2H = C2 + C6H2 ( 1.20D+14, 0.0, 0.0) C6H + C2H = C8H + H ( 1.00E+14, 0.0, 0.0) C6H + C2H3 = C6H2 + C2H2 ( 1.0E+13, 0.0, 0.0) C6H + nC4H3 = C4H2 + C6H2 ( 1.0E+13, 0.0, 0.0) C---------------------------------------------------------------------------------------------------------------C C6H2 + C2H = C4H2 + C4H ( 2.0E+14, 0.0, 0.0) C6H2 + C2H = C6H + C2H2 ( 1.0D+13, 0.0, 0.0) C6H2 + C2H = i-C8H3 ( 0.10D+14, 0.0, 0.0) C----2009----C6H2 + C4H = i-C10H3 ( 0.10D+14, 0.0, 0.0) C6H2 + nC4H3 = C6H + C4H4 ( 2.0E+13, 83.7, 0.0) C---------------------------------------------------------------------------------------------------------------C C----dup----n-C6H3 + H = l-C6H4 ( 2.00E+13, 0.0, 0.0) C----dup----i-C6H3 + H = l-C6H4 ( 2.00E+13, 0.0, 0.0) n-C6H3 + C2H2 = n-C8H5 ( 0.10D+14, 0.0, 0.0) n-C6H3 + C2H2 = H + C8H4 ( 0.16D+14, 105.0, 0.0) i-C6H3 + C2H2 = H + C8H4 ( 0.16D+14, 105.0, 0.0) C---------------------------------------------------------------------------------------------------------------C C----dup----l-C6H4 + H = H2 + n-C6H3 ( 1.50E+14, 42.70, 0.0) C----dup----l-C6H4 + H = H2 + i-C6H3 ( 1.50E+14, 42.70, 0.0) l-C6H4 + H = n-C6H5 ( 5.50E+12, 10.00, 0.0) C----dup----l-C6H4 + OH = H2O + n-C6H3 ( 3.00E+13, 12.50, 0.0) C----dup----l-C6H4 + OH = H2O + i-C6H3 ( 3.00E+13, 12.50, 0.0) l-C6H4 + C2H = C2H2 + n-C6H3 ( 0.20D+14, 00.00, 0.0) C---------------------------------------------------------------------------------------------------------------C n-C6H5 + H = l-C6H6 ( 2.00E+13, 0.00, 0.00) C---------------------------------------------------------------------------------------------------------------C l-C6H6 + H = n-C6H5 + H2 ( 1.50E+14, 42.7, 0.0) l-C6H6 + H = i-C6H5 + H2 ( 1.50E+14, 42.7, 0.0) l-C6H6 + H = n-C6H7 ( 5.50E+12, 10.0, 0.0) l-C6H6 + OH = n-C6H5 + H2O ( 3.00E+13, 12.5, 0.0) l-C6H6 + OH = i-C6H5 + H2O ( 3.00E+13, 12.5, 0.0) l-C6H6 + C2H = C2H2 + i-C6H5 ( 0.20D+14, 0.00, 0.0) C---------------------------------------------------------------------------------------------------------------C n-C6H7 = c-C6H7 ( 1.00E+10, 0.00, 0.0) C---------------------------------------------------------------------------------------------------------------C A1 + H = c-C6H7 ( 2.0E+38, 26.7776, -8.32) A1 + C2H = C2H2 + A1- ( 0.20D+14, 0.0, 0.0) A1 + C4H = C4H2 + A1- ( 0.20D+14, 0.0, 0.0) C---------------------------------------------------------------------------------------------------------------C A1- + C4H2 = i-A1C4H2 ( 0.10D+14, 0.0, 0.0) C---------------------------------------------------------------------------------------------------------------C C-----end of Roth's mechanism C---------------------------------------------------------------------------------------------------------------C C8H + H = C4 + C4H2 ( 1.0D+14, 0.00, 0.0) C8H + H2 = H + C8H2 ( 1.1D+13, 12.0, 0.0) C8H + C2H3 = C8H2 + C2H2 ( 2.0E+13, 0.0, 0.0) C8H + C2H2 = C8H2 + C2H ( 4.0E+13, 0.0, 0.0) C---------------------------------------------------------------------------------------------------------------C C8H2 + M = H + C8H + M ( 0.50D+17, 335.0, 0.0) C8H2 + C2H = C4H2 + C6H ( 0.10D+14, 0.00, 0.0) C8H2 + C4H = C6H + C6H2 ( 0.10D+14, 0.00, 0.0) C8H2 + nC4H3 = C8H + C4H4 ( 2.00E+13, 83.7, 0.0) C8H2 + H = i-C8H3 ( 0.55D+13, 10.0, 0.0) C8H2 + OH = H2O + C8H ( 0.27D+15, 63.0, 0.0) C---------------------------------------------------------------------------------------------------------------C C----2011----C4H2 + C4H = i-C8H3 ( 0.10D+14, 0.0, 0.0) C----2011----i-C8H3 + H = C8H4 ( 0.20D+14, 0.0, 0.0) C---------------------------------------------------------------------------------------------------------------C C----2011----C8H4 + H = H2 + i-C8H3 ( 0.15D+15, 42.7, 0.0) C----2011----C8H4 + H = i-C8H5X ( 0.55D+13, 10.0, 0.0) C----2011----C8H4 + OH = H2O + i-C8H3 ( 0.30D+14, 12.5, 0.0) C---------------------------------------------------------------------------------------------------------------C C----2011----nC4H3 + C4H2 = i-C8H5X ( 0.10D+14, 0.0, 0.0) C----2011----i-C8H5X = A1C2H- ( 0.10D+11, 0.0, 0.0) C---------------------------------------------------------------------------------------------------------------C C----2011----n-C8H5 = A1C2H* ( 0.10D+11, 0.0, 0.0) C---------------------------------------------------------------------------------------------------------------C C----2011----C8H6 + OH = H2O + i-C8H5 ( 0.30D+14, 12.5, 0.0) C----2011----C8H6 + OH = H2O + i-C8H5X ( 0.30D+14, 12.5, 0.0) C---------------------------------------------------------------------------------------------------------------C A1- + C2H = A1C2H ( 0.10D+14, 0.0, 0.0) A1C2H + C2H = C2H2 + A1C2H- ( 0.20D+14, 0.0, 0.0) A1C2H + C2H = C4H2 + A1- ( 0.20D+14, 0.0, 0.0) A1C2H + C2H = C2H2 + A1C2H* ( 0.20D+14, 0.0, 0.0) C----------------------------------------------------------------------------------------------------------------C A1C2H* + C2H2 = nA1C2HC2H2 ( 0.10D+14, 0.0, 0.0) A1C2H* + C4H2 = iA1C2HC4H2 ( 0.10D+14, 0.0, 0.0) C----------------------------------------------------------------------------------------------------------------C n-A1C2H2 + C2H2 = n-A1C4H4 ( 0.10D+14, 0.0, 0.0) n-A1C2H2 + C4H2 = i-A1C6H4 ( 0.10D+14, 0.0, 0.0) C--------A1C4H3 -----------------------------------------------------------------------------------------------C i-A1C4H2 + H = A1C4H3 ( 0.20D+14, 0.0, 0.0) A1- + nC4H3 = A1C4H3 ( 0.10D+14, 0.0, 0.0) A1C4H3 + H = i-A1C4H2 + H2 ( 0.15D+15, 42.7, 0.0) A1C4H3 + OH = i-A1C4H2 + H2O ( 0.30D+14, 12.5, 0.0) A1C4H3 + C2H = i-A1C4H2 + C2H2 ( 0.20D+14, 0.0, 0.0) n-A1C2H2 + C2H = A1C4H3 ( 0.10D+14, 0.0, 0.0) A1C4H3 + H = n-A1C4H4 ( 0.55D+13, 10.0, 0.0) A1C4H3- + H = A1C4H3 ( 0.10D+14, 0.0, 0.0) A1C4H3 + H = A1C4H3- + H2 ( 0.10D+15, 0.0, 0.0) A1C4H3 + OH = A1C4H3- + H2O ( 0.18D+14, 19.3, 0.0) A1C4H3 + C2H = A1C4H3- + C2H2 ( 0.20D+14, 0.0, 0.0) C----------------------------------------------------------------------------------------------------------------C C---------A1C6H3------- i-A1C4H2 + C2H2 = A1C6H3 + H ( 0.16D+14, 105.0, 0.0) A1C6H3 + H = i-A1C6H4 ( 0.55D+13, 10.0, 0.0) A1C6H3 + H = n-A1C6H4 ( 0.55D+13, 10.0, 0.0) C----------------------------------------------------------------------------------------------------------------C C------A1C4H5--------- n-A1C4H4 + H = A1C4H5 ( 0.20D+14, 0.0, 0.0) A1C4H5 + H = n-A1C4H4 + H2 ( 0.15D+15, 42.7, 0.0) A1C4H5 + OH = n-A1C4H4 + H2O ( 0.30D+14, 12.5, 0.0) A1C4H5 + C2H = n-A1C4H4 + C2H2 ( 0.20D+14, 0.0, 0.0) C----------------------------------------------------------------------------------------------------------------C C-------A1C6H5--------- n-A1C4H4 + C2H2 = A1C6H5 + H ( 0.16D+14, 105.0, 0.0) i-A1C6H4 + H = A1C6H5 ( 0.20D+14, 0.0, 0.0) A1C6H5 + H = i-A1C6H4 + H2 ( 0.15D+15, 42.7, 0.0) A1C6H5 + OH = i-A1C6H4 + H2O ( 0.30D+14, 12.5, 0.0) A1C6H5 + C2H = i-A1C6H4 + C2H2 ( 0.20D+14, 0.0, 0.0) A1C6H5 + C2H = n-A1C6H4 + C2H2 ( 0.20D+14, 0.0, 0.0) n-A1C6H4 + H = A1C6H5 ( 0.20D+14, 0.0, 0.0) A1C6H5 + H = n-A1C6H4 + H2 ( 0.15D+15, 42.7, 0.0) A1C6H5 + OH = n-A1C6H4 + H2O ( 0.30D+14, 12.5, 0.0) C----------------------------------------------------------------------------------------------------------------C C--------A1C8H5--------- i-A1C8H4 + H = A1C8H5 ( 0.20D+14, 0.0, 0.0) A1C8H5 + H = i-A1C8H4 + H2 ( 0.15D+15, 42.7, 0.0) A1C8H5 + OH = i-A1C8H4 + H2O ( 0.30D+14, 12.5, 0.0) A1C8H5 + C2H = i-A1C8H4 + C2H2 ( 0.20D+14, 0.0, 0.0) i-A1C6H4 + C2H2 = A1C8H5 + H ( 0.16D+14, 105.0, 0.0) n-A1C6H4 + C2H2 = A1C8H5 + H ( 0.16D+14, 105.0, 0.0) C----------------------------------------------------------------------------------------------------------------C C-------A1C10H5--------- i-A1C8H4 + C2H2 = A1C10H5 + H ( 0.16D+14, 105.0, 0.0) C----------------------------------------------------------------------------------------------------------------C C-------A1C2H)2--------- A1C2H)2 + H = nA1C2HC2H2 ( 0.55D+13, 10.0, 0.0) C----------------------------------------------------------------------------------------------------------------C C-------A1C2H)2X-------- A1C2H)2X + H = A1C2H- + C2H2 ( 0.10D+15, 0.0, 0.0) C----------------------------------------------------------------------------------------------------------------C C-------A1C2HC4H-------- A1C2HC4H + H = iA1C2HC4H2 ( 0.55D+13, 10.0, 0.0) C----------------------------------------------------------------------------------------------------------------C C-------A1C2HC2H3------- nA1C2HC2H2 + H = A1C2HC2H3 ( 0.20D+14, 0.0, 0.0) A1C2HC2H3 + H = nA1C2HC2H2 + H2 ( 0.15D+15, 42.7, 0.0) A1C2HC2H3 + OH = nA1C2HC2H2 + H2O ( 0.30D+14, 12.5, 0.0) A1C2HC2H3 + C2H = nA1C2HC2H2 + C2H2 ( 0.20D+14, 0.0, 0.0) C----------------------------------------------------------------------------------------------------------------C C--------A1C2HC4H3------- iA1C2HC4H2 + H = A1C2HC4H3 ( 0.20D+14, 0.0, 0.0) A1C2HC4H3 + H = iA1C2HC4H2 + H2 ( 0.15D+15, 42.7, 0.0) A1C2HC4H3 + OH = iA1C2HC4H2 + H2O ( 0.30D+14, 12.5, 0.0) A1C2HC4H3 + C2H = iA1C2HC4H2 + C2H2 ( 0.20D+14, 0.0, 0.0) A1C2HC4H3 + H = A1C4H3- + C2H2 ( 0.10D+15, 0.0, 0.0) C----------------------------------------------------------------------------------------------------------------C C--------A1C4H4U = n-A1C4H4------ n-A1C4H4 = A2 + H ( 0.10D+11, 0.0, 0.0) C----------------------------------------------------------------------------------------------------------------C C--------A1C6H4U = n-A1C6H4------ i-A1C4H2 + C2H2 = n-A1C6H4 ( 0.10D+14, 0.0, 0.0) n-A1C6H4 = A2C2HA + H ( 0.10D+11, 0.0, 0.0) C----------------------------------------------------------------------------------------------------------------C C--------A1C4H2S = i-A1C4H2------ i-A1C4H2 + C4H2 = i-A1C8H4 ( 0.10D+14, 0.0, 0.0) C----------------------------------------------------------------------------------------------------------------C C--------A1C6H4S = i-A1C6H4------ C----------------------------------------------------------------------------------------------------------------C C---------A1C8H4S = i-A1C8H4------ i-A1C8H4 = A2C2H)2X + H ( 0.10D+11, 0.0, 0.0) C----------------------------------------------------------------------------------------------------------------C C----------A1C2HC4H2S = iA1C2HC4H2------- iA1C2HC4H2 = A2C2HA* ( 0.10D+11, 0.0, 0.0) C----------------------------------------------------------------------------------------------------------------C C----------A1C2HC2H2U = nA1C2HC2H2; A2-X = A2-2 --------- nA1C2HC2H2 = A2-2 ( 0.10D+11, 0.0, 0.0) C----------------------------------------------------------------------------------------------------------------C C----------A1C4H3-;---A2- = A2-2 ---------- A1C4H3- = A2-2 ( 0.10D+11, 0.0, 0.0) C----------------------------------------------------------------------------------------------------------------C C----------A2---------------- A2 + C2H = A2-2 + C2H2 ( 0.20D+14, 0.0, 0.0) A2 + C2H = A2-1 + C2H2 ( 0.20D+14, 0.0, 0.0) C----------------------------------------------------------------------------------------------------------------C C----------A2C2H = A2C2HA; A2C2HB ------- i-A1C6H4 = A2C2HA + H ( 0.10D+11, 0.0, 0.0) A2-2 + C2H = A2C2HB ( 0.10D+14, 0.0, 0.0) A2-1 + C2H = A2C2HA ( 0.10D+14, 0.0, 0.0) A2C2HB + C2H = A2C2HB* + C2H2 ( 0.20D+14, 0.0, 0.0) A2C2HA + C2H = A2C2HA* + C2H2 ( 0.20D+14, 0.0, 0.0) C----------------------------------------------------------------------------------------------------------------C C----------A2C2H)2----------- A2C2H)2 + H = nA2C2HC2H2 ( 0.55D+13, 10.00, 0.0) C----------------------------------------------------------------------------------------------------------------C C----------A2C2H)2X---------- C----------------------------------------------------------------------------------------------------------------C C----------A2- = A2-2 ------------- C----------------------------------------------------------------------------------------------------------------C C----------A2-X = A2-1 ------------- nA1C2HC2H2 = A2-1 ( 0.10D+11, 0.0, 0.0) C----------------------------------------------------------------------------------------------------------------C C----------A2C2H*X = A2C2HB* ----------- A2C2HB* + C2H2 = A2R5C2H + H ( 0.10D+14, 0.0, 0.0) C----------------------------------------------------------------------------------------------------------------C C----------A2C2H* = A2C2HA* ------------- A2C2HA* + C2H2 = nA2C2HC2H2 ( 0.10D+14, 0.0, 0.0) C----------------------------------------------------------------------------------------------------------------C C----------A2C2HC2H2U = nA2C2HC2H2--------- C----------------------------------------------------------------------------------------------------------------C nA2C2HC2H2 = A3-4 ( 0.10D+11, 0.0, 0.0) C----------------------------------------------------------------------------------------------------------------C C----------A2R5--------------- A2R5 + C2H = A2R5- + C2H2 ( 0.20D+14, 0.0, 0.0) C----------------------------------------------------------------------------------------------------------------C C----------A2R5C2H------------ A2R5C2H + H = A2R5- + C2H2 ( 0.10D+15, 0.0, 0.0) A2R5C2H + H = A2R5C2H* + H2 ( 0.10D+15, 0.0, 0.0) A2R5C2H + OH = A2R5C2H* + H2O ( 0.18D+14, 19.3, 0.0) A2R5C2H* + H = A2R5C2H ( 0.10D+14, 0.0, 0.0) A2R5C2H + C2H = A2R5C2H* + C2H2 ( 0.20D+14, 0.0, 0.0) C----------------------------------------------------------------------------------------------------------------C C----------A2R5C2H)2---------- A2R5C2H)2 + H = A2R5C2H* + C2H2 ( 0.10D+15, 0.0, 0.0) A2R5C2H)2 + H = nANC2HC2H2 ( 0.55D+13, 10.0, 0.0) C----------------------------------------------------------------------------------------------------------------C C----------A2R5- ------------ C----------------------------------------------------------------------------------------------------------------C C-----------A2R5C2H*---------- A2R5C2H* + C2H2 = nANC2HC2H2 ( 0.10D+14, 0.0, 0.0) C----------------------------------------------------------------------------------------------------------------C C-----------ANC2HC2H2U = nANC2HC2H2--------- nANC2HC2H2 = A3R5- ( 0.10D+11, 0.0, 0.0) C----------------------------------------------------------------------------------------------------------------C C-----------A3----------------- A3 + C2H = A3-1 + C2H2 ( 0.20D+14, 0.0, 0.0) A3 + C2H = A3-4 + C2H2 ( 0.20D+14, 0.0, 0.0) C----------------------------------------------------------------------------------------------------------------C C-----------A3C2H-------------- A3C2H + H = A3C2H* + H2 ( 0.10D+15, 0.0, 0.0) A3C2H + OH = A3C2H* + H2O ( 0.18D+14, 19.3, 0.0) A3C2H* + H = A3C2H ( 0.10D+14, 0.0, 0.0) A3C2H + C2H = A3C2H* + C2H2 ( 0.20D+14, 0.0, 0.0) C----------------------------------------------------------------------------------------------------------------C C-----------A3C2H)2------------ A3C2H)2 + H = A3C2H* + C2H2 ( 0.10D+15, 0.0, 0.0) A3C2H)2 + H = nA3C2HC2H2 ( 0.55D+13, 10.0, 0.0) C----------------------------------------------------------------------------------------------------------------C C-----------A3R5 --------------- A3R5- + H = A3R5 ( 0.10D+14, 0.0, 0.0) A3R5 + H = A3R5- + H2 ( 0.10D+15, 0.0, 0.0) A3R5 + OH = A3R5- + H2O ( 0.18D+14, 19.3, 0.0) A3R5 + C2H = A3R5- + C2H2 ( 0.20D+14, 0.0, 0.0) C----------------------------------------------------------------------------------------------------------------C C-----------A3R5C2H------------ A3R5C2H + H = n-A3R5C2H2 ( 0.55D+13, 10.0, 0.0) C----------------------------------------------------------------------------------------------------------------C C-----------A3- = A3-1; A3-4 -------------- C---------------------------------------------------------------------------------------------------------------C C----------A3C2H*-------------- A3C2H* + C2H2 = nA3C2HC2H2 ( 0.10D+14, 0.0, 0.0) C---------------------------------------------------------------------------------------------------------------C C----------A3C2H2U = n-A3C2H2------------- C----------------------------------------------------------------------------------------------------------------C C----------A3R5- ------------- A3R5- + C2H2 = n-A3R5C2H2 ( 0.10D+14, 0.0, 0.0) C----------------------------------------------------------------------------------------------------------------C C-----------A3R5C2H2U = n-A3R5C2H2---------- C----------------------------------------------------------------------------------------------------------------C C-----------A4----------------- A4 + C2H = A4- + C2H2 ( 0.20D+14, 0.0, 0.0) C----------------------------------------------------------------------------------------------------------------C C-----------A4C2H--------------- A4C2H + H = A4- + C2H2 ( 0.10D+15, 0.0, 0.0) A4C2H* + H = A4C2H ( 0.10D+14, 0.0, 0.0) A4C2H + H = A4C2H* + H2 ( 0.10D+15, 0.0, 0.0) A4C2H + OH = A4C2H* + H2O ( 0.18D+14, 19.3, 0.0) A4C2H + C2H = A4C2H* + C2H2 ( 0.20D+14, 0.0, 0.0) A4C2H + O = A4C2H* + OH ( 0.18D+14, 80.8, 0.0) C----------------------------------------------------------------------------------------------------------------C C------------A4C2H)2------------ A4C2H)2 + H = A4C2H* + C2H2 ( 0.10D+15, 0.0, 0.0) A4C2H)2 + H = nA4C2HC2H2 ( 0.55D+13, 10.0, 0.0) C----------------------------------------------------------------------------------------------------------------C C-----------A4- -------------- C----------------------------------------------------------------------------------------------------------------C C-----------A4C2H*------------- A4C2H* + C2H2 = nA4C2HC2H2 ( 0.10D+14, 0.0, 0.0) C----------------------------------------------------------------------------------------------------------------C C-----------A4C2HC2H2U = nA4C2HC2H2--------- nA4C2HC2H2 = A5- ( 0.10D+11, 0.0, 0.0) C----------------------------------------------------------------------------------------------------------------C C-----------A5----------------- A5- + H = A5 ( 0.10D+14, 0.0, 0.0) A5 + H = A5- + H2 ( 0.10D+15, 0.0, 0.0) A5 + OH = A5- + H2O ( 0.18D+14, 19.3, 0.0) A5 + C2H = A5- + C2H2 ( 0.20D+14, 0.0, 0.0) C----------------------------------------------------------------------------------------------------------------C C-----------A5C2H-------------- A5C2H + H = A5- + C2H2 ( 0.10D+15, 0.0, 0.0) C----------------------------------------------------------------------------------------------------------------C C-----------A5- -------------- A5- + C2H2 = A6 + H ( 0.10D+14, 0.0, 0.0) C----------------------------------------------------------------------------------------------------------------C C------------A6---------------- A6- + H = A6 ( 0.10D+14, 0.0, 0.0) A6 + H = A6- + H2 ( 0.10D+15, 0.0, 0.0) A6 + OH = A6- + H2O ( 0.18D+14, 19.3, 0.0) A6 + C2H = A6- + C2H2 ( 0.20D+14, 0.0, 0.0) B5- = A6 + H ( 0.10D+14, 0.0, 0.0) C----------------------------------------------------------------------------------------------------------------C C------------A6C2H------------- A6C2H + H = A6- + C2H2 ( 0.10D+15, 0.0, 0.0) C----------------------------------------------------------------------------------------------------------------C C------------A6- ------------- A6- + C2H2 = A7 + H ( 0.10D+14, 0.0, 0.0) C----------------------------------------------------------------------------------------------------------------C C------------A7---------------- A7- + H = A7 ( 0.10D+14, 0.0, 0.0) A7 + H = A7- + H2 ( 0.10D+15, 0.0, 0.0) A7 + OH = A7- + H2O ( 0.18D+14, 19.3, 0.0) A7 + C2H = A7- + C2H2 ( 0.20D+14, 0.0, 0.0) C------------------------------------- C------------------------------------- C------------------------------------- C------------B4----------------------- B4 + H = B4- + H2 ( 0.10D+15, 0.0, 0.0) B4 + OH = B4- + H2O ( 0.18D+14, 19.3, 0.0) B4- + H = B4 ( 0.10D+14, 0.0, 0.0) B4 + C2H = B4- + C2H2 ( 0.20D+14, 0.0, 0.0) C-----------B4C2H --------------------- B4C2H + H = B4- + C2H2 ( 0.10D+15, 0.0, 0.0) B4C2H + H = B4C2H* + H2 ( 0.10D+15, 0.0, 0.0) B4C2H + OH = B4C2H* + H2O ( 0.18D+14, 19.3, 0.0) B4C2H* + H = B4C2H ( 0.10D+14, 0.0, 0.0) B4C2H + C2H = B4C2H* + C2H2 ( 0.20D+14, 0.0, 0.0) C------------B4C2H)2------------------ B4C2H)2 + H = B4C2H* + C2H2 ( 0.10D+15, 0.0, 0.0) B4C2H)2 + H = nB4C2HC2H2 ( 0.55D+13, 10.0, 0.0) C------------B4- ------------------- nA3C2HC2H2 = B4- ( 0.10D+11, 0.0, 0.0) C----------------------------------------------------------------------------------------------------------------C C-----------B4C2H* ------------------- B4C2H* + C2H2 = nB4C2HC2H2 ( 0.10D+14, 0.0, 0.0) C----------------------------------------------------------------------------------------------------------------C C------------nB4C2HC2H2-------------- nB4C2HC2H2 = B5- ( 0.10D+11, 0.0, 0.0) C----------------------------------------------------------------------------------------------------------------C C------------B5----------------------- B5- + H = B5 ( 0.10D+14, 0.0, 0.0) B5 + H = B5- + H2 ( 0.10D+15, 0.0, 0.0) B5 + OH = B5- + H2O ( 0.18D+14, 19.3, 0.0) B5 + C2H = B5- + C2H2 ( 0.20D+14, 0.0, 0.0) C------------B5- -------------------- C----------------------------------------------------------------------------------------------------------------C C------------------------------------- C------------------------------------- C------------------------------------- C-----------new_reactions_of polyyne_saturation_2004-------------------- C----------------------------------------------------------------------- C----------------------------------------------------------------------- C-------i-C10H3----------- C----------------------------------------------------------------------------------------------------------------C C-------C10H4------------- C----------------------------------------------------------------------------------------------------------------C C-------C2H2U = n-A7C2HC2H2-------- C----------------------------------------------------------------------------------------------------------------C C-----------i-C10H5---------------- C----------------------------------------------------------------------------------------------------------------C C----------------------------------------------------------------------------------------------------------------C C-----------n-C10H5------------ C----------------------------------------------------------------------------------------------------------------C C-----------C10H6-------------- C----------------------------------------------------------------------------------------------------------------C C-----------n-C10H7-------------- C-----------A7C2H-------------- C----------------------------------------------------------------------------------------------------------------C C-----------A7C2H)2----------- C----------------------------------------------------------------------------------------------------------------C C-----------A7- ------------- C----------------------------------------------------------------------------------------------------------------C C-----------A7C2H*------------ C----------------------------------------------------------------------------------------------------------------C C-----------A7C2HC2H2U = n-A7C2HC2H2-------- C----------------------------------------------------------------------------------------------------------------C C-----------A8---------------- C----------------------------------------------------------------------------------------------------------------C C-----------A8C2H------------- C----------------------------------------------------------------------------------------------------------------C C-----------A8- ------------- C----------------------------------------------------------------------------------------------------------------C C----------A9------------------ C----------------------------------------------------------------------------------------------------------------C C---------A9- ----------------- C------------------------------ C-----------------------------------------------------------------------------C C-----------------------------------------------------------------------------C C-----------------------------------------------------------------------------C C-----------------------------------------------------------------------------C C-----------------------------------------------------------------------------C C-----------------------------------------------------------------------------C C------------HOWARD_2004------------------------------------------------------C C------------C5H3(L)= n-C5H3; i-C5H3------------------------------------------C C----rasmussen_2004----C4H2 + CH2 = n-C5H3 + H ( 1.30D+13, 0.0, 0.0) C----rasmussen_2004----C4H2 + CH2* = n-C5H3 + H ( 3.00D+13, 0.0, 0.0) C4H2 + CH = C5H2 + H ( 1.00D+14, 0.0, 0.0) n-C5H3 + H = C5H2 + H2 ( 6.03D+13, 63.22, 0.0) i-C5H3 + H = C5H2 + H2 ( 6.03D+13, 63.22, 0.0) C4H2 + CH2 = i-C5H3 + H ( 1.30D+13, 0.0, 0.0) C4H2 + CH2* = i-C5H3 + H ( 3.00D+13, 0.0, 0.0) C-------------------------------------------------------------------------------C C------------c-C5H3-----------------------------------------------------------C c-C5H3 + H = c-C5H4 ( 1.00D+14, 0.0, 0.0) c-C5H3 + O2 = C2H2 + HCCO + CO ( 1.00D+12, 0.0, 0.0) C------------c-C5H4-----------------------------------------------------------C c-C5H4 + H = c-C5H3 + H2 ( 1.00D+06, 20.94, 2.50) c-C5H4 + OH = c-C5H3 + H2O ( 1.00D+06, 0.0, 2.00) c-C5H4 + O = c-C5H3 + OH ( 1.00D+06, 12.56, 2.50) C-------------------------------------------------------------------------------C C------------C5H4(L)----------------------------------------------------------C C5H5 + H = C5H4 + H2 ( 1.81D+12, 0.0, 0.0) C5H5 + OH = C5H4 + H2O ( 2.41D+13, 0.0, 0.0) C5H5 + CH3 = C5H4 + CH4 ( 1.95D+13, 0.0, -0.50) C-------------------------------------------------------------------------------C C------------c-C5H4-----------------------------------------------------------C c-C5H5 + H = c-C5H4 + H2 ( 3.23D+07, 66.33, 2.095) c-C5H5 + OH = c-C5H4 + H2O ( 2.11D+13, 19.14, 0.0) c-C5H5 + O = c-C5H4 + OH ( 2.00D+13, 61.52, 0.0) c-C5H5 + CH3 = c-C5H4 + CH4 ( 2.00D+12, 63.06, 0.0) c-C5H4H + H = c-C5H4 + H2 ( 2.80D+13, 9.46, 0.0) c-C5H4H + OH = c-C5H4 + H2O ( 3.08D+06, 0.0, 2.0) c-C5H4H + O = c-C5H4 + OH ( 4.77D+04, 4.63, 2.71) c-C5H4 = C5H4 ( 1.00D+13, 25.12, 0.0) C-----------------------------------------------------------------------------------C C------------c-C5H5;C5H5(L)=C5H5---------------------------------------------C c-C5H5 + H = c-C5H6 ( 9.96D+45, 59.46, -9.43) C----dup----c-C5H5 = C3H3 + C2H2 ( 1.98D+68, 522.9, -15.00) c-C5H5 = c-C5H4H ( 5.92D+78, 404.84, -19.50) c-C5H4H = C3H3 + C2H2 ( 7.48D+65, 386.05, -15.00) c-C5H5 = C5H5 ( 2.52D+80, 540.84, -18.90) C-----------------c-C5H5 + O = CH2CHCHCH + CO (1.74D+14, 3.31, -0.38) C-----------------c-C5H5 + O = C5H5O (7.06D+04, -29.14, 1.03) C-----------------c-C5H5 + CH3 = C5H5CH3 (1.36D+40, 35.97, -8.48) C-------------------------------------------------------------------------------C c-C5H5 + c-C5H5 = A2 + H + H (5.00D+12, 33.49, 0.0) C-------------------------------------------------------------------------------C C---------------c-C5H6--------------------------------------------------------C c-C5H6 + H = c-C5H5 + H2 ( 2.80D+13, 9.46, 0.0) c-C5H6 + H = c-C5H4H + H2 ( 2.80D+13, 147.13, 0.0) c-C5H6 + H = aC3H5 + C2H2 ( 6.60D+14, 51.69, 0.0) c-C5H6 + OH = c-C5H5 + H2O ( 3.08D+06, 0.0, 2.0) c-C5H6 + OH = c-C5H4H + H2O ( 3.08D+06, 137.67, 2.0) c-C5H6 + O = c-C5H5 + OH ( 4.77D+04, 4.63, 2.71) c-C5H6 + O = c-C5H4H + OH ( 4.77D+04, 142.29, 2.71) c-C5H6 + O2 = c-C5H5 + HO2 ( 4.00D+13, 155.55, 0.0) c-C5H6 + HO2 = c-C5H5 + H2O2 ( 1.10D+04, 54.01, 2.60) c-C5H6 + CH3 = c-C5H5 + CH4 ( 1.80D-01, 0.0, 4.0) c-C5H6 + CH3 = c-C5H4H + CH4 ( 1.80D-01, 137.67, 4.0) c-C5H6 + C2H3 = c-C5H5 + C2H4 ( 1.20D-01, 0.0, 4.0) c-C5H6 + A1- = c-C5H5 + A1 ( 1.00D-01, 0.0, 4.0) c-C5H6 + A2-1 = c-C5H5 + A2 ( 1.00D-01, 0.0, 4.0) c-C5H6 + A2-2 = c-C5H5 + A2 ( 1.00D-01, 0.0, 4.0) c-C5H6 + nC4H5 = c-C5H5 + C4H6 ( 6.00D+12, 0.0, 0.0) c-C5H6 + iC4H5 = c-C5H5 + C4H6 ( 6.00D+12, 0.0, 0.0) c-C5H6 + aC3H5 = c-C5H5 + C3H6 ( 1.00D+12, 0.0, 0.0) aC3H5 + c-C5H5 = c-C5H6 + aC3H4 ( 1.00D+12, 0.0, 0.0) C-------------------------------------------------------------------------------C C--------------------------------------------------------------------------------C C---------------C6H5=A1- -----------------------------------------------------C C---------------additional reactions--------------------------------------------C C----14nov----sensitive---iC4H3 + C2H3 = A1- + H ( 6.00D+12, 0.0, 0.0) A1- + HO2 = C6H5O + OH ( 5.00D+13, 4.187, 0.0) A1- + CH2O = A1 + HCO ( 1.75D+10, 0.0, 0.0) C--------------------------------------------------------------------------------C C---------------C6H6=A1-------------------------------------------------------C C---------------additional reactions--------------------------------------------C C4H4 + C2H3 = A1 + H ( 1.90D+12, 10.51, 0.0) pC3H4 + C3H3 = A1 + H ( 2.20D+11, 8.37, 0.0) nC4H5 + C2H3 = A1 + H2 ( 1.84D-13, -15.12, 7.07) C----14nov----sensitive----C4H4 + C2H2 = A1 ( 4.47D+11, 125.65, 0.0) C----2012----C C4H4 + C2H2 => A1 ( 4.47D+11, 125.65, 0.0) C----dup---2007---A1 + O = A1- + OH ( 2.00D+13, 61.57, 0.0) A1 + O2 = A1- + HO2 ( 6.30D+13, 251.22, 0.0) A1- + CH4 = A1 + CH3 ( 6.00D+12, 51.58, 0.0) C---------------------------------------------------------------------------------------------C C---C6H7=c-C6H7 (Howard, hexadienyl)--C6H7 (Rasmussen, methylcyclopentadienyl-C C-------------C6H813=1,3-cyclohexadiene; C6H814=1,4-cyclohexadiene----------------C C----------------------------------------------------------------------------------------------C C---------------additional reactions----------------------------------------------------------C CH3 + c-C5H5 = c-C6H7 + H ( 2.44D+41, 164.38, -7.989) c-C6H7 + H = A1 + H2 ( 1.00D+13, 0.0, 0.0) c-C6H7 + A1- = A1 + A1 ( 1.00D+12, 0.0, 0.0) c-C6H7 + H = C6H813 ( 6.00D+13, 0.0, 0.0) c-C6H7 + H = C6H814 ( 6.00D+13, 0.0, 0.0) c-C6H7 + c-C6H7 = C6H813 + A1 ( 1.94D+15, 0.0, -1.0) c-C6H7 + c-C6H7 = C6H814 + A1 ( 1.67D+15, 0.0, -1.0) C6H813 + O2 = c-C6H7 + HO2 ( 8.13D+11, 104.01, 0.0) C6H814 + H = c-C6H7 + H2 ( 2.80D+13, 9.46, 0.0) C6H813 = A1 + H2 ( 4.70D+13, 257.92, 0.0) C6H814 = A1 + H2 ( 1.05D+12, 178.74, 0.0) C2H3 + nC4H5 = C6H813 ( 8.53D+13, 3.43, -1.11) C4H6 + C2H2 = C6H814 ( 2.30D+12, 146.55, 0.0) C-----------------------------------------------------------------------------C C---------------C6H5C2H=A1C2H (phenylacetylene); C6H5CH=A1CH (phenylcarbene)--C C---------------A1C2HJ2=A1C2H- -----------------------------------------------------------C C---------------additional reactions----------------------------------------------------------C C----dup----A1C2H + H = A1C2H- + H2 ( 3.23D+07, 66.33, 2.095) C----dup----A1C2H + OH = A1C2H- + H2O ( 2.11D+13, 19.14, 0.0) A1C2H + CH3 = A1C2H- + CH4 ( 1.67D+12, 63.04, 0.0) C----dup----A1C2H- + H = A1C2H ( 1.11D+16, 2.89, -0.817) A1- + C4H4 = A1C2H + C2H3 ( 3.20D+11, 5.65, 0.0) C----dup----nC4H3 + C4H2 = A1C2H- ( 7.00D+14, 26.67, -0.86) A1C2H + O = A1CH + CO ( 3.60D+12, 2.65, 0.0) A1CH + H = A1CH2 ( 1.00D+13, 0.0, 0.0) A1CH2 + H = A1CH + H2 ( 6.03D+13, 63.24, 0.0) A1CH + O = A1 + CO ( 1.00D+13, 0.0, 0.0) A1CH + OH = A1 + HCO ( 1.00D+13, 0.0, 0.0) A1C2H + OH = A1- + CH2CO ( 3.00D+03, 46.38, 3.02) A1C2H + OH = A1 + HCCO ( 2.44D+03, 46.38, 3.02) C----dup----A1C2H + A1- = A3 + H ( 9.55D+11, 18.04, 0.0) C------------------------------------------------------------------------------------------------------C C---------------A1C2H3=C6H5C2H3 (styrene=phenylethylene)------------------------------------C C---------------additional reactions------------------------------------------------------------------C A1- + C4H4 = A1C2H3 + C2H ( 3.20D+11, 7.96, 0.0) A1- + C4H6 = A1C2H3 + C2H3 ( 3.20D+11, 7.96, 0.0) C4H4 + C4H4 = A1C2H3 ( 1.50D+14, 159.11, 0.0) nC4H5 + C4H4 = A1C2H3 + H ( 3.16D+11, 2.51, 0.0) A1C2H3 = A1 + C2H2 ( 1.58D+11, 244.69, 0.0) A1- + C2H2 = A1C2H3* ( 1.10D+41, 76.00, -8.61) A1C2H3* + O2 = C6H5O + CH2CO ( 1.88D+12, 31.27, 0.0) A1C2H3 + O = A1- + CH2CHO ( 3.50D+13, 11.86, 0.0) A1C2H3 + O = n-A1C2H2 + OH ( 7.55D+06, 15.64, 1.91) C-------------------------------------------------------------------------------------------------------C C---------------A1C2H5 (ethylbenzene, phenylethane)---------------------------------------------C C-------------------------------------------------------------------------------------------------------C A1C2H5 + H = A1 + C2H5 ( 1.20D+13, 21.35, 0.0) A1C2H5 + OH = A1C2H3 + H2O + H ( 8.34D+12, 10.82, 0.0) A1C2H5 + O2 = A1C2H3 + HO2 + H ( 2.00D+14, 173.34, 0.0) A1C2H5 = A1C2H3 + H2 ( 5.01D+12, 267.97, 0.0) C--------------------------------------------------------------------------------------------------------C C---------------C6H5C3H2=A1C3H2-------------------------------------------------------------------C C--------------------------------------------------------------------------------------------------------C A1- + C3H3 = A1C3H2 + H ( 3.00D+12, 0.0, 0.0) A1C3H2 + C3H3 = P2- + H ( 3.00D+12, 0.0, 0.0) C--------------------------------------------------------------------------------------------------------C C---------------naphthalene (C10H8=A2)-------------------------------------------------------------C C---------------additional reactions--------------------------------------------------------------------C A1- + nC4H3 = A2 ( 6.62D+35, 64.56, -6.485) A2 + CH3 = A2-1 + CH4 ( 2.00D+12, 63.06, 0.0) A2 + CH3 = A2-2 + CH4 ( 2.00D+12, 63.06, 0.0) C--------------------------------------------------------------------------------------------------------C C---------------SKJOTH-RASMUSSEN-----------------------------------------------------------------C C--------------------------------------------------------------------------------------------------------C C---------------CH2CHCH2=aC3H5 (allyl)-------------------------------------------------------------C C--------------------------------------------------------------------------------------------------------C C--------------------------------------------------------------------------------------------------------C C----dup----aC3H5 + H = C3H6 (1.88D+26, 22.89, -3.60) C----dup----C3H6 + HO2 = aC3H5 + H2O2 ( 9.64D+03, 58.24, 2.60) C----dup----C3H6 + OH = aC3H5 + H2O ( 3.12D+06, -1.25, 2.00) C----dup----C3H6 + O = aC3H5 + OH ( 5.24D+11, 24.64, 0.70) C----dup----C3H6 + H = aC3H5 + H2 ( 1.73D+05, 10.43, 2.50) C----dup----C3H6 + CH3 = aC3H5 + CH4 ( 2.22D+00, 23.76, 3.50) C3H6 + HCO = aC3H5 + CH2O ( 1.08D+07, 71.22, 1.90) C----dup----CH2* + C2H4 = aC3H5 + H ( 1.30D+14, 0.0, 0.0) C----dup----C2H3 + CH3 = aC3H5 + H ( 4.73D+02, 23.77, 3.70) CH3CHCH + H = aC3H5 + H ( 1.00D+14, 0.0, 0.0) CH3CCH2 + H = aC3H5 + H ( 1.00D+14, 0.0, 0.0) C----dup----aC3H5 + HO2 = C3H6 + O2 ( 3.00D+12, 0.0, 0.0) C----dup----aC3H5 + O2 = aC3H4 + HO2 ( 4.99D+15, 93.91, -1.40) aC3H5 + O2 = CH2CHO + CH2O ( 1.06D+10, 53.75, 0.30) aC3H5 + O2 = C2H2 + CH2O + OH ( 2.78D+25, 64.76, -4.80) C----dup----aC3H5 + OH = aC3H4 + H2O ( 1.00D+13, 0.0, 0.0) C----dup----aC3H5 + H = aC3H4 + H2 ( 5.00D+13, 0.0, 0.0) aC3H5 + CH3 = pC3H4 + CH4 ( 3.02D+12, -0.55, -0.30) C----dup----pC3H4 + H + M3 = aC3H5 + M3 ( 1.20D+11, 12.59, 0.70) C3H3 + aC3H5 = C5H4CH2 + H + H ( 5.56D+20, 7.08, -2.54) C4H6 + O = HCO + aC3H5 ( 6.02D+08, -3.59, 1.45) C4H612 + aC3H5 = iC4H5 + C3H6 ( 5.00D+12, 81.65, 0.0) C4H612 + aC3H5 = nC4H5 + C3H6 ( 1.00D+13, 94.21, 0.0) C5H6 + H = aC3H5 + C2H2 ( 1.00D13, 50.24, 0.0) aC3H5 + aC3H5 = C3H6 + aC3H4 ( 1.02D+13, -1.09, 0.0) C-----------------------------------------------------------------------------------------------------------C C---------------CH3CCH2 (1-allyl radical)----------------------------------------------------------------C C-----------------------------------------------------------------------------------------------------------C C----dup----C3H6 + OH = CH3CCH2 + H2O ( 1.11D+06, 6.08, 2.00) C----dup----C3H6 + O = CH3CCH2 + OH ( 6.03D+10, 31.96, 0.70) C----dup----C3H6 + H = CH3CCH2 + H2 ( 4.09D+05, 41.01, 2.50) C----dup----C3H6 + CH3 = CH3CCH2 + CH4 ( 8.43D-01, 48.80, 3.50) CH3CCH2 + HO2 = C3H6 + O2 ( 1.00D+12, 0.0, 0.0) CH3CCH2 + H = C3H6 ( 5.00D+13, 0.0, 0.0) C-----2005june----CH3CCH2 + H = aC3H5 + H ( 1.00D+14, 0.0, 0.0) C--------------CH3CCH2 + O2 = CH3CO + CH2O ( 1.09D+22, 16.29, -3.30) C--------------CH3CCH2 + O = CH2CO + CH3 ( 1.00D+14, 0.0, 0.0) C----dup----CH3CCH2 + H = pC3H4 + H2 ( 4.00D+13, 0.0, 0.0) CH3CCH2 + OH = pC3H4 + H2O ( 2.00D+13, 0.0, 0.0) C----dup----pC3H4 + H + M = CH3CCH2 + M ( 6.50D+12, 8.37, 0.0) C----dup----aC3H4 + H + M = CH3CCH2 + M ( 8.49D+12, 8.37, 0.0) C------------------------------------------------------------------------------------------------------------C C---------------CH3CHCH (2-allyl)-------------------------------------------------------------------------C C------------------------------------------------------------------------------------------------------------C C----dup----C3H6 + OH = CH3CHCH + H2O ( 2.11D+06, 11.63, 2.00) C----dup----C3H6 + O = CH3CHCH + OH ( 1.20D+11, 37.51, 0.70) C----dup----C3H6 + H = CH3CHCH + H2 ( 8.04D+05, 51.43, 2.50) C----dup----C3H6 + CH3 = CH3CHCH + CH4 ( 1.35D+00, 53.79, 3.50) CH3CHCH + H = C3H6 ( 1.00D+14, 0.0, 0.0) CH3CHCH + HO2 = C3H6 + O2 ( 2.00D+12, 0.0, 0.0) C------------CH3CHCH + O2 = CH3HA1- + CH2OCO + HCO ( 1.09D+23, 16.29, -3.30) C----dup----CH3CHCH + H = pC3H4 + H2 ( 2.00D+13, 0.0, 0.0) CH3CHCH + OH = pC3H4 + H2O ( 1.00D+13, 0.0, 0.0) C-----2005june----CH3CHCH + H = aC3H5 + H ( 1.00D+14, 0.0, 0.0) C----------------------------------------------------------------------------------------------------------------C C---------------C3H6-------------------------------------------------------------------------------------------C C----------------------------------------------------------------------------------------------------------------C C----dup----C2H3 + CH3 = C3H6 ( 4.46D+56, 58.05, -13.00) C----dup----C3H6 = C2H2 + CH4 ( 2.50D+12, 293.09, 0.0) C----dup----C3H6 = pC3H4 + H2 ( 3.00D+13, 334.96, 0.0) C-----------C3H6 + OH + O2 = CH3HCO + CH2O + OH ( 3.00D+10, -34.66, 0.0) C----dup----C3H6 + O = C2H5 + HCO ( 1.58D+07, -5.09, 1.80) C----dup----C3H6 + H = C2H4 + CH3 ( 7.23D+12, 5.45, 0.0) C----dup----C3H6 + C2H3 = C4H6 + CH3 ( 7.23D+11, 20.94, 0.0) C-------------OC4H6 = C3H6 + CO ( 2.00D+13, 238.66, 0.0) C-----------------------------------------------------------------------------------------------------------------C C---------------C5H2--------------------------------------------------------------------------------------------C n-C5H3 + CH3 = C5H2 + CH4 ( 3.00D+12, 20.94, 0.0) C-----2005june----i-C5H3 + H = C5H2 + H2 ( 1.00D+13, 0.0, 0.0) i-C5H3 + CH3 = C5H2 + CH4 ( 3.00D+12, 20.94, 0.0) C-----------------------------------------------------------------------------------------------------------------C C---------------n-C5H3=H2CCCCCH----------------------------------------------------------------------------C C4H2 + CH2 = n-C5H3 + H ( 1.30D+13, 18.11, 0.0) C4H2 + CH2* = n-C5H3 + H ( 1.30D+13, 0.0, 0.0) n-C5H3 + CH3 = C5H4CH2 ( 1.40D+13, 0.0, 0.0) n-C5H3 + CH3 = A1- + H ( 6.00D+12, 0.0, 0.0) i-C5H3 + H = n-C5H3 + H ( 1.00D+13, 0.0, 0.0) C-----------------------------------------------------------------------------------------------------------------C C---------------i-C5H3=HCCCHCCH-----------------------------------------------------------------------------C C----14nov------sensitive------C3H3 + C3H3 = i-C5H3 + CH3 ( 5.00D+11, 0.0, 0.0) C3H2 + C2H2 = i-C5H3 + H ( 5.00D+12, 20.94, 0.0) i-C5H3 + CH3 = C5H4CH2 ( 1.00D+13, 0.0, 0.0) C----14nov------sensitive------i-C5H3 + CH3 = A1- + H ( 1.00D+13, 0.0, 0.0) C------------------------------------------------------------------------------------------------------------------C C---------------c-C5H5----C6H7=methylcyclopentadienyl------------------------------------------------------C C3H3 + C2H3 = c-C5H5 + H ( 9.63D+40, 0.502, -7.80) C-----C3H3 + C2H2 = c-C5H5 ( 7.39D+53, 1.00, -12.50) C-----2005june----c-C5H6 + HO2 = c-C5H5 + H2O2 ( 1.99D+12, 48.82, 0.0) C-----2005june----c-C5H6 + O2 = c-C5H5 + HO2 ( 2.00D+13, 154.92, 0.0) C-----2005june----c-C5H6 + O = c-C5H5 + OH ( 1.81D+13, 12.89, 0.0) C-----2005june----c-C5H6 + OH = c-C5H5 + H2O ( 3.43D+09, -1.87, 1.20) C-----2005june----c-C5H6 + H = c-C5H5 + H2 ( 2.19D+08, 12.56, 1.77) C-----2005june----c-C5H5 + H = c-C5H6 ( 2.92D+29, 25.74, -4.70) C-----2005june----c-C5H5 = C5H5 ( 4.09D+47, 229.76, -10.4) C----dup----c-C5H5 + O = nC4H5 + CO ( 1.00D+14, 0.0, 0.0) C----2008---------c-C5H5 + HO2 = C5H5O + OH ( 3.00D+13, 0.0, 0.0) C----2008---------c-C5H5 + O = C5H5O ( 1.24D+25, 19.94, -3.71) C----dup----c-C5H5 + O = C5H4O + H ( 1.00D+14, 0.0, 0.0) C----dup----c-C5H5 + OH = C5H4OH + H ( 3.00D+13, 0.0, 0.0) C----2007----c-C5H5 + CH3 = c-C6H7 + H ( 2.44D+41, 164.38, -7.99) C----2006----c-C5H5 + C2H2 = A1CH2 ( 1.73D+17, 42.84, -1.89) c-C5H5 + C2H2 = A1CH2 ( 1.73D+17, 42.84, -1.89) C----dup----A1- + O = c-C5H5 + CO ( 9.00D+13, 0.0, 0.0) C----dup----C6H5O = c-C5H5 + CO ( 7.40D+11, 183.61, 0.0) C------------INDENYLCH3 + c-C5H5 = A3CH3 + H + H ( 1.00D+13, 33.49, 0.0) C--------------C5H5(L)-----------------------------------------------------------------------------------------------C C------C3H3 + C2H2 = C5H5 ( 5.62D+32, 28.29, -7.30) C------c-C5H5 = C5H5 ( 4.09D+47, 229.76, -10.4) C-----------------------------------------------------------------------------------------------------------------------C C--------------C5H4CH2--(fulvene)----------------------------------------------------------------------------------C C----14nov----sensitive--C3H3 + C3H3 = C5H4CH2 ( 4.50D+12, 0.0, 0.0) C----2012-0709---- C3H3 + C3H3 = C5H4CH2 ( 2.00D+12, 0.0, 0.0) C----2012-0709---- C-----2005june----C3H3 + aC3H5 = C5H4CH2 + H + H ( 5.56D+20, 7.08, -2.54) nC4H3 + C2H3 = C5H4CH2 ( 4.00D+12, 0.0, 0.0) iC4H3 + C2H3 = C5H4CH2 ( 1.00D+13, 0.0, 0.0) iC4H5 + C2H = C5H4CH2 ( 1.00D+13, 0.0, 0.0) nC4H5 + C2H = C5H4CH2 ( 4.00D+12, 0.0, 0.0) C-----2005june----n-C5H3 + CH3 = C5H4CH2 ( 1.40D+13, 0.0, 0.0) C-----2005june----i-C5H3 + CH3 = C5H4CH2 ( 1.00D+13, 0.0, 0.0) C----14nov----sensitive----C5H4CH2 = A1 ( 7.59D+13, 309.22, 0.0) C----14nov----sensitive----C5H4CH2 + H = A1 + H ( 3.00D+12, 8.37, 0.50) C----2011-------------------------------------------------------------------C C5H4CH2 = A1 ( 7.59D+13, 309.22, 0.0) C5H4CH2 + H = A1 + H ( 3.00D+12, 8.37, 0.50) C----2011-------------------------------------------------------------------C C-------------------------------------------------------------------------------------------------------------------------C C-------------------------------------------------------------------------------------------------------------------------C C--------------C6H5CH2=A1CH2---(benzyl_C7H7)---C6H5CH2C6H5=A1CH2A1-------------------------------------C C-------------------------------------------------------------------------------------------------------------------------C C----dup----C4H4 + C3H3 = A1CH2 ( 9.25D+11, -59.85, -1.27) C------C4H4 + C3H3 = A1CH2 ( 7.25D+18, -58.03, -2.77) C-----2005june----c-C5H5 + C2H2 = A1CH2 ( 1.73D+17, 42.84, -1.89) C----dup----A1- + CH3 = A1CH2 + H ( 5.00D+13, 0.0, 0.0) C----dup----A1CH2 + H = A1CH3 ( 4.81D+20, 8.32, -2.12) C----dup----A1CH2 + C6H5OH = A1CH3 + C6H5O ( 1.05D+11, 39.78, 0.0) A1CH2 + OH = C6H5O + CH3 ( 2.33D+59, 150.58, -12.96) A1CH2 + HO2 = A1- + CH2O + OH ( 5.00D+12, 0.0, 0.0) A1CH2 + CH3 = A1C2H5 ( 2.10D+37, 51.37, -7.40) A1CH2 + CH3 = A1C2H3 + H2 ( 4.68D+24, 113.12, -3.23) A1CH2 + C2H2 = INDENE + H ( 3.20D+11, 29.31, 0.0) C-------------------------------------------------------------------------------------------------------------------------C A1CH2 + C3H3 = A2 + H + H ( 6.03D+11, 0.0, 0.0) C-------------------------------------------------------------------------------------------------------------------------C C----dup----A1CH3 + O2 = A1CH2 + HO2 ( 3.00D+14, 173.34, 0.0) C------------------A1CH3 + O2 = A1CH2 + HO2 ( 3.00D+14, 84.34, 0.0) C----dup----A1CH3 + OH = A1CH2 + H2O ( 1.26D+13, 10.82, 0.0) C----dup----A1CH3 + H = A1CH2 + H2 ( 1.20D+14, 34.48, 0.0) C----dup----A1CH3 + CH3 = A1CH2 + CH4 ( 3.16D+11, 39.78, 0.0) A1CH3 + C2H3 = A1CH2 + C2H4 ( 3.98D+12, 33.49, 0.0) C----dup----A1CH3 + A1- = A1CH2 + A1 ( 2.10D+12, 18.42, 0.0) A1CH2 + C3H3 = n-A1C4H4 + H ( 2.00D+12, 0.0, 0.0) C--------------A1 + A1CH2 = A1CH2A1 + H ( 1.20D+12, 66.74, 0.0) C--------------A1- + A1CH2 = A1CH2A1 ( 2.00D+22, 9.65, -3.05) C--------------------------------------------------------------------------------------------------------------------------C C--------------------------------------------------------------------------------------------------------------------------C C--------------C6H5CH3=A1CH3--(toluene_C7H8)---------------------------------------------------------------------C C--------------------------------------------------------------------------------------------------------------------------C nC4H5 + aC3H4 = A1CH3 + H ( 2.00D+11, 15.49, 0.0) nC4H5 + pC3H4 = A1CH3 + H ( 3.16D+11, 15.49, 0.0) C----dup----A1- + CH3 = A1CH3 ( 2.00D+22, 9.65, -3.05) C----dup----A1CH3 + H = A1 + CH3 ( 1.20D+13, 21.55, 0.0) C-----------HOC6H4CH3 + H = A1CH3 + OH (2.21D+13, 33.12, 0.0) C--------------------------------------------------------------------------------------------------------------------------C C--------------A1C2H=C6H5C2H, A1C2H*=C6H4C2H (Rasmussen)---------------------------------------------------C C--------------------------------------------------------------------------------------------------------------------------C A1C2H + A1C2H* = A4 + H (1.10D+23, 66.53, -2.92) C--------------------------------------------------------------------------------------------------------------------------C C--------------------------------------------------------------------------------------------------------------------------C C--------------C6H5C2H5=A1C2H5--phenylethane---------------------------------------------------------------------C C--------------------------------------------------------------------------------------------------------------------------C C-----2005june----A1CH2 + CH3 = A1C2H5 ( 2.10D+37, 51.37, -7.40) A1C2H5 + H = A1C2H3 + H2 + H ( 8.00D+13, 34.48, 0.0) C--------------INDENYL_(C9H7)-----------------------------------------------------------------------------------------C C---------------------------------------------------------------------------------------------------------------------------C C---------A2O = INDENYL + CO ( 7.40D+11, 183.59, 0.0) INDENE + H = INDENYL + H2 ( 2.19D+08, 12.56, 1.77) INDENE + OH = INDENYL + H2O ( 3.43D+09, -1.87, 1.18) INDENE + O = INDENYL + OH ( 1.81D+13, 12.89, 0.0) INDENYL + H = INDENE ( 2.00D+14, 0.0, 0.0) C---------------------------------------------------------------------------------------------------------------------------C INDENYL + c-C5H5 = A3 + H + H ( 1.00D+13, 33.49, 0.0) C---------------------------------------------------------------------------------------------------------------------------C C--------------INDENE_(C9H8)-------------------------------------------------------------------------------------------C C---------------------------------------------------------------------------------------------------------------------------C C-----2005june----A1CH2 + C2H2 = INDENE + H ( 3.20D+11, 29.31, 0.0) C-----CH3C6H4C2H3 + OH = INDENE + H + H2O ( 1.26D+13, 10.82, 0.0) C-----CH3C6H4C2H3 + H = INDENE + H + H2 ( 3.98D+02, 13.06, 3.44) C-----INDENECH3 + H = INDENE + CH3 ( 1.20D+13, 21.77, 0.0) C----------------------------------------------------------------------------------------------------------------------------C C----n-heptane---submechanism-----------------------------------------------------------------------------------------C C----****************************** C----**** * C----**** 4. C7 MECHANISM * C----**** * C----****************************** C----****************************************** C----**** 70. C7H13 Reactions C----****************************************** C----11.03.2016----old=>new----C7H13 => aC3H5 + C4H81 (0.250D+14, 125.6, 0.0) C----11.03.2016----old=>new----aC3H5 + C4H81 => C7H13 (0.630D+11, 71.2, 0.0) C----****************************************** C----**** 71. 1-C7H14 Reactions C----****************************************** C---- Decomposition C----11.03.2016----old=>new----C7H14-1 => pC4H9 + aC3H5 (0.250D+17, 297.7, 0.0) C----11.03.2016----old=>new----pC4H9 + aC3H5 => C7H14-1 (0.100D+14, 0.0, 0.0) C---- Reaction with H C----11.03.2016----old=>new----C7H14-1 + H => C7H13 + H2 (0.500D+13, 0.0, 0.0) C----C7H13 + H2 => C7H14-1 + H (0.000D+00, 0.0, 0.0) C----11.03.2016----old=>new----C7H14-1 + H => C5H9 + C2H4 + H2 (0.280D+08, 32.2, 2.0) C----C5H9 + C2H4 + H2 => C7H14-1 + H (0.000D+00, 0.0, 0.0) C----11.03.2016----old=>new----C7H14-1 + H => C4H7 + C3H6 + H2 (0.800D+07, 20.9, 2.0) C----C4H7 + C3H6 + H2 => C7H14-1 + H (0.000D+00, 0.0, 0.0) C----11.03.2016----old=>new----C7H14-1 + H => aC3H5 + C4H81 + H2 (0.800D+07, 20.9, 2.0) C----aC3H5 + C4H81 + H2 => C7H14-1 + H (0.000D+00, 0.0, 0.0) C----11.03.2016----old=>new----C7H14-1 + H => C2H3 + C5H10-1 + H2 (0.800D+07, 20.9, 2.0) C----C2H3 + C5H10-1 + H2 => C7H14-1 + H (0.000D+00, 0.0, 0.0) C---- Reaction with O C----11.03.2016----old=>new----C7H14-1 + O => C5H11-1 + CH3CO (0.100D+12, 0.0, 0.0) C----C5H11-1 + CH3CO => C7H14-1 + O (0.000D+00, 0.0, 0.0) C----11.03.2016----old=>new----C7H14-1 + O => C6H13-1 + HCO (0.100D+12, 0.0, 0.0) C----C6H13-1 + HCO => C7H14-1 + O (0.000D+00, 0.0, 0.0) C----11.03.2016----old=>new----C7H14-1 + O => C5H9 + C2H4 + OH (0.500D+14, 32.9, 0.0) C----C5H9 + C2H4 + OH => C7H14-1 + O (0.000D+00, 0.0, 0.0) C----11.03.2016----old=>new----C7H14-1 + O => C4H7 + C3H6 + OH (0.280D+14, 21.8, 0.0) C----C4H7 + C3H6 + OH => C7H14-1 + O (0.000D+00, 0.0, 0.0) C----11.03.2016----old=>new----C7H14-1 + O => aC3H5 + C4H81 + OH (0.280D+14, 21.8, 0.0) C----aC3H5 + C4H81 + OH => C7H14-1 + O (0.000D+00, 0.0, 0.0) C----11.03.2016----old=>new----C7H14-1 + O => C2H3 + C5H10-1 + OH (0.280D+14, 21.8, 0.0) C----C2H3 + C5H10-1 + OH => C7H14-1 + O (0.000D+00, 0.0, 0.0) C---- Reaction with OH C----11.03.2016----old=>new----C7H14-1 + OH => C7H13 + H2O (0.500D+13, 0.0, 0.0) C----C7H13 + H2O => C7H14-1 + OH (0.000D+00, 0.0, 0.0) C----11.03.2016----old=>new----C7H14-1 + OH => C5H9 + C2H4 + H2O (0.430D+10, 7.6, 1.1) C----C5H9 + C2H4 + H2O => C7H14-1 + OH (0.000D+00, 0.0, 0.0) C----11.03.2016----old=>new----C7H14-1 + OH => C4H7 + C3H6 + H2O (0.130D+10, 2.9, 1.3) C----C4H7 + C3H6 + H2O => C7H14-1 + OH (0.000D+00, 0.0, 0.0) C----11.03.2016----old=>new----C7H14-1 + OH => aC3H5 + C4H81 + H2O (0.130D+10, 2.9, 1.3) C----aC3H5 + C4H81 + H2O => C7H14-1 + OH (0.000D+00, 0.0, 0.0) C----11.03.2016----old=>new----C7H14-1 + OH => C2H3 + C5H10-1 + H2O (0.130D+10, 2.9, 1.3) C----C2H3 + C5H10-1 + H2O => C7H14-1 + OH (0.000D+00, 0.0, 0.0) C----11.03.2016----old=>new----C7H14-1 + OH => C5H11-1 + CH3CHO (0.100D+12, 0.0, 0.0) C----C5H11-1 + CH3CHO => C7H14-1 + OH (0.000D+00, 0.0, 0.0) C----11.03.2016----old=>new----C7H14-1 + OH => C6H13-1 + CH2O (0.100D+12, 0.0, 0.0) C----C6H13-1 + CH2O => C7H14-1 + OH (0.000D+00, 0.0, 0.0) C----****************************************** C----**** 73. C7H15 Reactions C----****************************************** C---- Decomposition C----11.03.2016----old=>new----C7H15-1 => C5H11-1 + C2H4 (0.250D+14, 120.6, 0.0) C----11.03.2016----old=>new----C5H11-1 + C2H4 => C7H15-1 (0.200D+11, 28.1, 0.0) C----11.03.2016----old=>new----C7H15-2 => C7H14-1 + H (0.200D+14, 169.2, 0.0) C----11.03.2016----old=>new----C7H14-1 + H => C7H15-2 (0.800D+13, 5.0, 0.0) C----11.03.2016----old=>new----C7H15-2 => pC4H9 + C3H6 (0.160D+14, 118.5, 0.0) C----11.03.2016----old=>new----pC4H9 + C3H6 => C7H15-2 (0.630D+11, 29.3, 0.0) C----11.03.2016----old=>new----C7H15-3 => C6H12-1 + CH3 (0.800D+14, 138.2, 0.0) C----11.03.2016----old=>new----C6H12-1 + CH3 => C7H15-3 (0.200D+12, 30.2, 0.0) C----11.03.2016----old=>new----C7H15-3 => C4H81 + nC3H7 (0.500D+13, 121.9, 0.0) C----11.03.2016----old=>new----C4H81 + nC3H7 => C7H15-3 (0.600D+11, 29.3, 0.0) C----11.03.2016----old=>new----C7H15-4 => C2H5 + C5H10-1 (0.100D+14, 117.3, 0.0) C----11.03.2016----old=>new----C2H5 + C5H10-1 => C7H15-4 (0.500D+11, 31.4, 0.0) C----11.03.2016----old=>new----C7H15-4 => C7H14-1 + H (0.100D+14, 159.1, 0.0) C----11.03.2016----old=>new----C7H14-1 + H => C7H15-4 (0.100D+14, 6.3, 0.0) C---- Reaction with O2 C----11.03.2016----old=>new----C7H15-1 + O2 => C7H14-1 + HO2 (0.100D+11, 8.4, 0.0) C----11.03.2016----old=>new----C7H14-1 + HO2 => C7H15-1 + O2 (0.200D+12, 83.8, 0.0) C----11.03.2016----old=>new----C7H15-2 + O2 => C7H14-1 + HO2 (0.100D+11, 8.4, 0.0) C----11.03.2016----old=>new----C7H14-1 + HO2 => C7H15-2 + O2 (0.200D+12, 83.8, 0.0) C----11.03.2016----old=>new----C7H15-3 + O2 => C7H14-1 + HO2 (0.100D+11, 8.4, 0.0) C----11.03.2016----old=>new----C7H14-1 + HO2 => C7H15-3 + O2 (0.200D+12, 83.8, 0.0) C----11.03.2016----old=>new----C7H15-4 + O2 => C7H14-1 + HO2 (0.100D+11, 8.4, 0.0) C----11.03.2016----old=>new----C7H14-1 + HO2 => C7H15-4 + O2 (0.200D+12, 83.8, 0.0) C---- Reaction with CH3O2 C----11.03.2016----old=>new----C7H15-1 + CH3O2 => C7H14-1 + CH3O2H (0.380D+13, -5.0, 0.0) C----11.03.2016----old=>new----C7H14-1 + CH3O2H => C7H15-1 + CH3O2 (0.200D+12, 83.7, 0.0) C----11.03.2016----old=>new----C7H15-2 + CH3O2 => C7H14-1 + CH3O2H (0.380D+13, -5.0, 0.0) C----11.03.2016----old=>new----C7H14-1 + CH3O2H => C7H15-2 + CH3O2 (0.200D+12, 83.7, 0.0) C----11.03.2016----old=>new----C7H15-3 + CH3O2 => C7H14-1 + CH3O2H (0.380D+13, -5.0, 0.0) C----11.03.2016----old=>new----C7H14-1 + CH3O2H => C7H15-3 + CH3O2 (0.200D+12, 83.7, 0.0) C----11.03.2016----old=>new----C7H15-4 + CH3O2 => C7H14-1 + CH3O2H (0.380D+13, -5.0, 0.0) C----11.03.2016----old=>new----C7H14-1 + CH3O2H => C7H15-4 + CH3O2 (0.200D+12, 83.7, 0.0) C---- Isomerization C----11.03.2016----old=>new----C7H15-1 => C7H15-3 (0.200D+12, 46.5, 0.0) C----11.03.2016----old=>new----C7H15-3 => C7H15-1 (0.300D+12, 59.0, 0.0) C----11.03.2016----old=>new----C7H15-1 => C7H15-4 (0.200D+12, 75.8, 0.0) C----11.03.2016----old=>new----C7H15-4 => C7H15-1 (0.600D+12, 88.4, 0.0) C----11.03.2016----old=>new----C7H15-2 => C7H15-3 (0.200D+12, 75.8, 0.0) C----11.03.2016----old=>new----C7H15-3 => C7H15-2 (0.200D+12, 75.8, 0.0) C----11.03.2016----old=>new----C7H15-1 => C7H15-2 (0.200D+12, 75.8, 0.0) C----11.03.2016----old=>new----C7H15-2 => C7H15-1 (0.300D+12, 88.4, 0.0) C----****************************************** C----**** 78. n-C7H16 Reactions C----****************************************** C---- Decomposition C----11.03.2016----old=>new----N-C7H16 => pC4H9 + nC3H7 (0.316D+17, 339.2, 0.0) C----11.03.2016----old=>new----pC4H9 + nC3H7 => N-C7H16 (0.100D+14, 0.0, 0.0) C----11.03.2016----old=>new----N-C7H16 => H + C7H15-1 (0.100D+15, 418.8, 0.0) C----11.03.2016----old=>new----H + C7H15-1 => N-C7H16 (0.100D+14, 0.0, 0.0) C----11.03.2016----old=>new----N-C7H16 => H + C7H15-2 (0.100D+15, 418.8, 0.0) C----11.03.2016----old=>new----H + C7H15-2 => N-C7H16 (0.100D+14, 0.0, 0.0) C----11.03.2016----old=>new----N-C7H16 => H + C7H15-3 (0.100D+15, 418.8, 0.0) C----11.03.2016----old=>new----H + C7H15-3 => N-C7H16 (0.100D+14, 0.0, 0.0) C----11.03.2016----old=>new----N-C7H16 => H + C7H15-4 (0.100D+15, 418.8, 0.0) C----11.03.2016----old=>new----H + C7H15-4 => N-C7H16 (0.100D+14, 0.0, 0.0) C---- Reaction with H C----11.03.2016----old=>new----N-C7H16 + H => C7H15-1 + H2 (0.560D+08, 32.2, 2.0) C----C7H15-1 + H2 => N-C7H16 + H (0.000D+00, 0.0, 0.0) C----11.03.2016----old=>new----N-C7H16 + H => C7H15-2 + H2 (0.175D+08, 20.9, 2.0) C----C7H15-2 + H2 => N-C7H16 + H (0.000D+00, 0.0, 0.0) C----11.03.2016----old=>new----N-C7H16 + H => C7H15-3 + H2 (0.175D+08, 20.9, 2.0) C----C7H15-3 + H2 => N-C7H16 + H (0.000D+00, 0.0, 0.0) C----11.03.2016----old=>new----N-C7H16 + H => C7H15-4 + H2 (0.878D+07, 20.9, 2.0) C----C7H15-4 + H2 => N-C7H16 + H (0.000D+00, 0.0, 0.0) C---- Reaction with O C----11.03.2016----old=>new----N-C7H16 + O => C7H15-1 + OH (0.100D+15, 32.9, 0.0) C----C7H15-1 + OH => N-C7H16 + O (0.000D+00, 0.0, 0.0) C----11.03.2016----old=>new----N-C7H16 + O => C7H15-2 + OH (0.560E+14, 21.8, 0.0) C----C7H15-2 + OH => N-C7H16 + O (0.000D+00, 0.0, 0.0) C----11.03.2016----old=>new----N-C7H16 + O => C7H15-3 + OH (0.560D+14, 21.8, 0.0) C----C7H15-3 + OH => N-C7H16 + O (0.000D+00, 0.0, 0.0) C----11.03.2016----old=>new----N-C7H16 + O => C7H15-4 + OH (0.280D+14, 21.8, 0.0) C----C7H15-4 + OH => N-C7H16 + O (0.000D+00, 0.0, 0.0) C---- Reaction with OH C----11.03.2016----old=>new----N-C7H16 + OH => C7H15-1 + H2O (0.861D+10, 7.6, 1.1) C----C7H15-1 + H2O => N-C7H16 + OH (0.000D+00, 0.0, 0.0) C----11.03.2016----old=>new----N-C7H16 + OH => C7H15-2 + H2O (0.260D+10, 2.9, 1.3) C----C7H15-2 + H2O => N-C7H16 + OH (0.000D+00, 0.0, 0.0) C----11.03.2016----old=>new----N-C7H16 + OH => C7H15-3 + H2O (0.260D+10, 2.9, 1.3) C----C7H15-3 + H2O => N-C7H16 + OH (0.000D+00, 0.0, 0.0) C----11.03.2016----old=>new----N-C7H16 + OH => C7H15-4 + H2O (0.130D+10, 2.9, 1.3) C----C7H15-4 + H2O => N-C7H16 + OH (0.000D+00, 0.0, 0.0) C---- Reaction with HO2 C----11.03.2016----old=>new----N-C7H16 + HO2 => C7H15-1 + H2O2 (0.112D+14, 81.2, 0.0) C----C7H15-1 + H2O2 => N-C7H16 + HO2 (0.000D+00, 0.0, 0.0) C----11.03.2016----old=>new----N-C7H16 + HO2 => C7H15-2 + H2O2 (0.670D+13, 71.2, 0.0) C----C7H15-2 + H2O2 => N-C7H16 + HO2 (0.000D+00, 0.0, 0.0) C----11.03.2016----old=>new----N-C7H16 + HO2 => C7H15-3 + H2O2 (0.670D+13, 71.2, 0.0) C----C7H15-3 + H2O2 => N-C7H16 + HO2 (0.000D+00, 0.0, 0.0) C----11.03.2016----old=>new----N-C7H16 + HO2 => C7H15-4 + H2O2 (0.335D+13, 71.2, 0.0) C----C7H15-4 + H2O2 => N-C7H16 + HO2 (0.000D+00, 0.0, 0.0) C---- Reaction with CH3 C----11.03.2016----old=>new----N-C7H16 + CH3 => C7H15-1 + CH4 (0.130D+13, 48.6, 0.0) C----C7H15-1 + CH4 => N-C7H16 + CH3 (0.000D+00, 0.0, 0.0) C----11.03.2016----old=>new----N-C7H16 + CH3 => C7H15-2 + CH4 (0.800D+12, 39.8, 0.0) C----C7H15-2 + CH4 => N-C7H16 + CH3 (0.000D+00, 0.0, 0.0) C----11.03.2016----old=>new----N-C7H16 + CH3 => C7H15-3 + CH4 (0.800D+12, 39.8, 0.0) C----C7H15-3 + CH4 => N-C7H16 + CH3 (0.000D+00, 0.0, 0.0) C----11.03.2016----old=>new----N-C7H16 + CH3 => C7H15-4 + CH4 (0.400D+12, 39.8, 0.0) C----C7H15-4 + CH4 => N-C7H16 + CH3 (0.000D+00, 0.0, 0.0) C---- Reaction with O2 C----11.03.2016----old=>new----N-C7H16 + O2 => C7H15-1 + HO2 (0.250D+14, 205.2, 0.0) C----C7H15-1 + HO2 => N-C7H16 + O2 (0.000D+00, 0.0, 0.0) C----11.03.2016----old=>new----N-C7H16 + O2 => C7H15-2 + HO2 (0.400D+14, 199.3, 0.0) C----C7H15-2 + HO2 => N-C7H16 + O2 (0.000D+00, 0.0, 0.0) C----11.03.2016----old=>new----N-C7H16 + O2 => C7H15-3 + HO2 (0.400D+14, 199.3, 0.0) C----C7H15-3 + HO2 => N-C7H16 + O2 (0.000D+00, 0.0, 0.0) C----11.03.2016----old=>new----N-C7H16 + O2 => C7H15-4 + HO2 (0.200D+14, 199.3, 0.0) C----C7H15-4 + HO2 => N-C7H16 + O2 (0.000D+00, 0.0, 0.0) C---- Reaction with CH3O2 C----11.03.2016----old=>new----N-C7H16 + CH3O2 => C7H15-1 + CH3O2H (0.250D+14, 85.7, 0.0) C----11.03.2016----old=>new----C7H15-1 + CH3O2H => N-C7H16 + CH3O2 (0.500D+12, 27.2, 0.0) C----11.03.2016----old=>new----N-C7H16 + CH3O2 => C7H15-2 + CH3O2H (0.600D+13, 71.2, 0.0) C----11.03.2016----old=>new----C7H15-2 + CH3O2H => N-C7H16 + CH3O2 (0.500D+12, 27.2, 0.0) C----11.03.2016----old=>new----N-C7H16 + CH3O2 => C7H15-3 + CH3O2H (0.600D+13, 71.2, 0.0) C----11.03.2016----old=>new----C7H15-3 + CH3O2H => N-C7H16 + CH3O2 (0.500D+12, 27.2, 0.0) C----11.03.2016----old=>new----N-C7H16 + CH3O2 => C7H15-4 + CH3O2H (0.300D+13, 71.2, 0.0) C----11.03.2016----old=>new----C7H15-4 + CH3O2H => N-C7H16 + CH3O2 (0.500D+12, 27.2, 0.0) C----********************* C----END C----000 COMPLEX REACTIONS C----END C----**** C----**** C----****************************** C----**** * C----**** 4. C6 MECHANISM * C----**** * C----****************************** C----****************************************** C----**** 60. 1-C6H11 Reactions (C6H11-1) 30.10.2015 C----****************************************** C---- Decomposition C6H11-1 => aC3H5 + C3H6 (0.250D+14, 125.6, 0.0) aC3H5 + C3H6 => C6H11-1 (0.630D+11, 71.2, 0.0) C----****************************************** C----**** 61. 1-C6H12 Reactions C----****************************************** C---- Decomposition C----2015----duplicated---C6H12-1 => nC3H7 + aC3H5 (0.250D+17, 297.7, 0.0) C----2015----duplicated---nC3H7 + aC3H5 => C6H12-1 (0.100D+14, 0.0, 0.0) C---- Reaction with H C----2015----duplicated---C6H12-1 + H => C6H11-1 + H2 (0.500D+13, 0.0, 0.0) C----C6H11-1 + H2 => C6H12-1 + H (0.000D+00, 0.0, 0.0) C6H12-1 + H => C4H7 + C2H4 + H2 (0.280D+08, 32.2, 2.0) C----C4H7 + C2H4 + H2 => C6H12-1 + H (0.000D+00, 0.0, 0.0) C6H12-1 + H => aC3H5 + C3H6 + H2 (0.800D+07, 20.9, 2.0) C----aC3H5 + C3H6 + H2 => C6H12-1 + H (0.000D+00, 0.0, 0.0) C6H12-1 + H => C4H81 + C2H3 + H2 (0.800D+07, 20.9, 2.0) C----C4H81 + C2H3 + H2 => C6H12-1 + H (0.000D+00, 0.0, 0.0) C---- Reaction with O C----2015----duplicated---C6H12-1 + O => C5H11-1 + HCO (0.100D+12, 0.0, 0.0) C----C5H11-1 + HCO => C6H12-1 + O (0.000D+00, 0.0, 0.0) C6H12-1 + O => pC4H9 + CH3CO (0.100D+12, 0.0, 0.0) C----pC4H9 + CH3CO => C6H12-1 + O (0.000D+00, 0.0, 0.0) C6H12-1 + O => C4H7 + C2H4 + OH (0.500D+14, 32.9, 0.0 ) C----C4H7 + C2H4 + OH => C6H12-1 + O (0.000D+00, 0.0, 0.0) C6H12-1 + O => aC3H5 + C3H6 + OH (0.280D+14, 21.8, 0.0) C----aC3H5 + C3H6 + OH => C6H12-1 + O (0.000D+00, 0.0, 0.0) C6H12-1 + O => C4H81 + C2H3 + OH (0.280D+14, 21.8, 0.0) C----C4H81 + C2H3 + OH => C6H12-1 + O (0.000D+00, 0.0, 0.0) C---- Reaction with OH C6H12-1 + OH => C5H11-1 + CH2O (0.100D+12, 0.0, 0.0) C----C5H11-1 + CH2O => C6H12-1 + OH (0.000D+00, 0.0, 0.0) C6H12-1 + OH => pC4H9 + CH3CHO (0.100D+12, 0.0, 0.0) C----pC4H9 + CH3CHO => C6H12-1 + OH (0.000D+00, 0.0, 0.0) C6H12-1 + OH => C4H7 + C2H4 + H2O (0.430D+10, 7.6, 1.1) C----C4H7 + C2H4 + H2O => C6H12-1 + OH (0.000D+00, 0.0, 0.0) C6H12-1 + OH => aC3H5 + C3H6 + H2O (0.130D+10, 2.9, 1.3) C----aC3H5 + C3H6 + H2O => C6H12-1 + OH (0.000D+00, 0.0, 0.0) C6H12-1 + OH => C4H81 + C2H3 + H2O (0.130D+10, 2.9, 1.3) C----C4H81 + C2H3 + H2O => C6H12-1 + OH (0.000D+00, 0.0, 0.0) C----2015----duplicated---C6H12-1 + OH => C6H11-1 + H2O (0.500D+13, 0.0, 0.0) C----C6H11-1 + H2O => C6H12-1 + OH (0.000D+00, 0.0, 0.0) C----****************************************** C----**** 62a. 1-C6H13 Reactions C----****************************************** C6H13-1 => C2H4 + pC4H9 (0.200D+14, 104.7, 0.0) C2H4 + pC4H9 => C6H13-1 (0.300D+12, 33.5, 0.0) C----****************************************** C----**** 62b. 2-C6H13 Reactions C----****************************************** C6H13-2 => C3H6 + nC3H7 (0.160D+14, 118.5, 0.0) C3H6 + nC3H7 => C6H13-2 (0.630D+11, 29.3, 0.0) C6H13-2 => C6H12-1 + H (0.200D+14, 169.2, 0.0) C6H12-1 + H => C6H13-2 (0.800D+13, 5.0, 0.0) C----****************************************** C----**** C----**** C----****************************** C----**** * C----**** 4. C5 MECHANISM C * C----**** * C----****************************** C----****************************************** C----**** 50. 1-C5H9 Reactions C----****************************************** C---- Decomposition C5H9 => aC3H5 + C2H4 (0.250D+14, 125.6, 0.0) aC3H5 + C2H4 => C5H9 (0.150D+11, 31.0, 0.0) C5H9 => C2H3 + C3H6 (0.250D+14, 125.6, 0.0) C2H3 + C3H6 => C5H9 (0.150D+11, 31.0, 0.0) C----****************************************** C----**** 51. 1-C5H10 Reactions C----****************************************** C---- Decomposition C----2015----duplicated---C5H10-1 => C2H5 + aC3H5 (0.100D+17, 299.0, 0.0) C----2015----duplicated---C2H5 + aC3H5 => C5H10-1 (0.100D+14, 0.0, 0.0) C---- Reaction with H C5H10-1 + H => C5H9 + H2 (0.280D+14, 16.8, 0.0) C5H9 + H2 => C5H10-1 + H (0.100D+13, 58.6, 0.0) C---- Reaction with O C5H10-1 + O => C5H9 + OH (0.254D+06, -4.7, 2.6) C5H9 + OH => C5H10-1 + O (0.700D+12, 125.2, 0.0) C----2015----duplicated---C5H10-1 + O => pC4H9 + HCO (0.100D+12, 0.0, 0.0) C----pC4H9 + HCO => C5H10-1 + O (0.000D+00, 0.0, 0.0) C5H10-1 + O => nC3H7 + CH3CO (0.100D+12, 0.0, 0.0) C----nC3H7 + CH3CO => C5H10-1 + O (0.000D+00, 0.0, 0.0) C---- Reaction with OH C5H10-1 + OH => C5H9 + H2O (0.680D+14, 12.8, 0.0) C5H9 + H2O => C5H10-1 + OH (0.500D+13, 111.0, 0.0) C5H10-1 + OH => pC4H9 + CH2O (0.100D+12, 0.0, 0.0) C----pC4H9 + CH2O => C5H10-1 + OH (0.000D+00, 0.0, 0.0) C5H10-1 + OH => nC3H7 + CH3CHO (0.100D+12, 0.0, 0.0) C----nC3H7 + CH3CHO => C5H10-1 + OH (0.000D+00, 0.0, 0.0) C---- Reaction with CH3 C5H10-1 + CH3 => C5H9 + CH4 (0.100D+12, 30.6, 0.0) C5H9 + CH4 => C5H10-1 + CH3 (0.600D+12, 75.0, 0.0) C----****************************************** C----**** 52. 1-C5H11 Reactions C----****************************************** C---- Decomposition C5H11-1 => C2H4 + nC3H7 (0.320D+14, 118.9, 0.0) C2H4 + nC3H7 => C5H11-1 (0.630D+11, 31.0, 0.0) C5H11-1 => H + C5H10-1 (0.130D+14, 161.6, 0.0) H + C5H10-1 => C5H11-1 (0.790D+13, 12.1, 0.0) C----****************************************** C----**** C----**** C----****************************** C----**** * C----**** 4. C4 MECHANISM * C----**** * C----****************************** C----****************************************** C----**** 40. C4H6 Reactions C----****************************************** C-------- Decomposition C----dup---C4H6 = C2H3 + C2H3 (0.403D+20, 411.0, -1.0) C-------- Reaction with H C----dup---C2H3 + C2H4 = C4H6 + H (0.100D+12, 30.5, 0.0) C-------- Reaction with O C4H6 + O = C2H4 + CH2CO (0.100D+13, 0.0, 0.0) C4H6 + O = CH2O + pC3H4 (0.100D+13, 0.0, 0.0) C-------- Reaction with OH C4H6 + OH = C2H5 + CH2CO (0.100D+13, 0.0, 0.0) C4H6 + OH = CH2O + aC3H5 (0.200D+13, 0.0, 0.0) C4H6 + OH = C2H3 + CH3CHO (0.500D+13, 0.0, 0.0) C----****************************************** C----**** 41. C4H7 Reactions C----****************************************** C-------- Decomposition C----dup----C4H7 = C4H6 + H (0.120D+15, 206.4, 0.0) C----dup----C4H7 = C2H4 + C2H3 (0.100D+12, 154.9, 0.0) C-------- Reaction with H C----dup----H + C4H7 = C4H6 + H2 (0.316D+13, 0.0, 0.0) C-------- Reaction with O2 C----dup----C4H7 + O2 = C4H6 + HO2 (0.100D+12, 0.0, 0.0) C-------- REACTION WITH ITSELF C4H7 + C4H7 = C4H6 + C4H81 (3.160D+12, 0.0, 0.0) C-------- REACTION WITH CH3 C----dup----C4H7 + CH3 = C4H6 + CH4 (1.000D+13, 0.0, 0.0) C-------- REACTION WITH C2H3 C4H7 + C2H3 = C4H6 + C2H4 (4.000D+12, 0.0, 0.0) C-------- REACTION WITH C2H5 C4H7 + C2H5 = C4H6 + C2H6 (4.000D+12, 0.0, 0.0) C4H7 + C2H5 = C4H81 + C2H4 (5.000D+11, 0.0, 0.0) C-------- REACTION WITH CH2CHCH2=aC3H5 C4H7 + aC3H5 = C4H6 + C3H6 (4.000D+13, 0.0, 0.0) C----****************************************** C----**** 42. 1-C4H8=C4H81 Reactions C----****************************************** C-------- Decomposition C----dup----C4H81 = aC3H5 + CH3 (8.000D+16, 307.4, 0.0) C----dup----C4H81 = C2H3 + C2H5 (2.000D+18, 405.2, -1.0) C----dup----C4H81 = H + C4H7 (0.411D+19, 407.7, -1.0) C-------- Reaction with H C----dup----C4H81 + H = C4H7 + H2 (0.500D+14, 16.3, 0.0) C-------- Reaction with O C4H81 + O = CH3CHO + C2H4 (1.255D+12, 3.6, 0.0) C4H81 + O = CH3 + C2H5 + CO (1.625D+13, 3.6, 0.0) C4H81 + O = C3H6 + CH2O (2.505D+12, 0.0, 0.0) C----dup----C4H81 + O = C4H7 + OH (1.300D+13, 18.8, 0.0) C-------- Reaction with OH C----dup----C4H81 + OH = CH3CHO + C2H5 (0.100D+12, 0.0, 0.0) C4H81 + OH = CH3 + C2H6 + CO (0.100D+11, 0.0, 0.0) C4H81 + OH = nC3H7 + CH2O (6.500D+12, 0.0, 0.0) C----dup----C4H81 + OH = C4H7 + H2O (1.750D+13, 29.1, 0.0) C-------- Reaction with CH3 C----dup----C4H81 + CH3 = C4H7 + CH4 (0.100D+12, 30.6, 0.0) C-------- REACTION WITH O2 C----dup----C4H81 + O2 = C4H7 + HO2 (4.000D+12, 167.4, 0.0) C-------- REACTION WITH HO2 C----dup----C4H81 + HO2 = C4H7 + H2O2 (1.000D+11, 71.4, 0.0) C-------- REACTION WITH C2H5 C4H81 + C2H5 = C4H7 + C2H6 (0.100D+12, 33.5, 0.0) C-------- REACTION WITH CH2CHCH2=aC3H5 C4H81 + aC3H5 = C4H7 + C3H6 (8.000D+10, 51.9, 0.0) C----****************************************** C----**** 43. P-C4H9=pC4H9 REACTIONS C----****************************************** C-------- Decomposition C----dup----pC4H9 = C2H5 + C2H4 (0.250D+14, 120.6, 0.0) C----dup----pC4H9 = C4H81 + H (0.126D+14, 161.6, 0.0) C-------- Reaction with O2 C----dup----pC4H9 + O2 = C4H81 + HO2 (0.100D+13, 8.4, 0.0) C----**** C----****************************** C----**** 4. C3 MECHANISM * C----**** * C----****************************** C----****************************************** C----**** 30. C3H2 Reactions C----****************************************** C----dup---CH + C2H2 = C3H2 + H (1.000D+14, 0.0, 0.0) C----dup---C3H2 + O2 = HCCO + CO + H (5.000D+13, 0.0, 0.0) C----dup---C3H2 + OH = C2H2 + HCO (5.000D+13, 0.0, 0.0) C----****************************************** C----**** 31. C3H3 Reactions C----****************************************** C-------- 5.1 Consumption of C3H3 C----dup---C3H3 + O2 = CH2CO + HCO (3.000D+10, 12.0, 0.0) C----dup---C3H3 + O = CH2O + C2H (2.000D+13, 0.0, 0.0) C3H3 + H = C3H2 + H2 (5.000D+13, 12.56, 0.0) C----dup---C3H3 + OH = C3H2 + H2O (2.000D+13, 0.0, 0.0) C----C3H3 + C3H3 = C6H6 (3.400D+13, 0.0, 0.0) C-------- 5.2 FORMATION of C3H3 C----2009----C2H2 + CH => C3H3 (2.000D+14, 0.0, 0.0) C----dup---HCCO + C2H2 = C3H3 + CO (1.000D+11, 12.56, 0.0) C----3CH2 + C2H2 = C3H3 + H (1.200D+13, 27.63, 0.0) C----1CH2 + C2H2 = C3H3 + H (1.500D+14, 0.0, 0.0) C----****************************************** C----**** 32. pC3H4 Reactions C----****************************************** pC3H4 + O = CH2O + C2H2 (0.100D+13, 0.0, 0.0) pC3H4 + O = HCO + C2H3 (0.100D+13, 0.0, 0.0) pC3H4 + OH = CH2O + C2H3 (0.100D+13, 0.0, 0.0) pC3H4 + OH = HCO + C2H4 (0.100D+13, 0.0, 0.0) C----dup---2007---pC3H4 + M3 = H + C3H3 + M3 (0.100D+18, 293.0, 0.0) C----dup---2007---pC3H4 + H = CH3 + C2H2 (0.200D+14, 10.0, 0.0) C----dup---2007---pC3H4 + H = H2 + C3H3 (0.100D+13, 6.3, 0.0) C----dup---2007---pC3H4 + C2H = C2H2 + C3H3 (0.100D+14, 0.0, 0.0) C----dup----pC3H4 + CH3 = C3H3 + CH4 (0.200D+13, 32.2, 0.0) C----****************************************** C----**** 33. CH2CHCH2=aC3H5 Reactions C----****************************************** C----dup----aC3H5 = pC3H4 + H (0.398D+14, 293.1, 0.0) aC3H5 + H = pC3H4 + H2 (0.100D+14, 0.0, 0.0) aC3H5 + O2 = pC3H4 + HO2 (0.600D+12, 41.9, 0.0) C----1CH2 + C2H4 = aC3H5 + H (1.300D+14, 0.0, 0.0) C----****************************************** C----**** 34. C3H6 Reactions C----****************************************** C-------- Decomposition C----dup---2007---C3H6 = aC3H5 + H (1.000D+13, 326.0, 0.0) C----dup----C3H6 = C2H3 + CH3 (3.150D+15, 359.0, 0.0) C-------- Reaction with H C----dup---2007---H + C3H6 = aC3H5 + H2 (0.500D+13, 6.3, 0.0) C-------- Reaction with O C3H6 + O = C2H4 + CH2O (5.900D+13, 21.0, 0.0) C----dup---2007---C3H6 + O = C2H5 + HCO (3.600D+12, 0.0, 0.0) C3H6 + O = CH3 + CH3CO (5.000D+12, 2.5, 0.0) C-------- Reaction with OH C3H6 + OH = C2H5 + CH2O (7.900D+12, 0.0, 0.0) C3H6 + OH = CH3 + CH3CHO (5.100D+12, 0.0, 0.0) C----dup---2007---C3H6 + OH = aC3H5 + H2O (4.000D+12, 0.0, 0.0) C-------- Reaction with misc. C----dup---2007---CH3 + C3H6 = CH4 + aC3H5 (8.960D+12, 35.6, 0.0) C3H6 + C2H5 = aC3H5 + C2H6 (1.000D+11, 38.5, 0.0) C----****************************************** C----**** 35a. n-C3H7 Reactions C----****************************************** C-------- Decomposition C----2014----nC3H7 = CH3 + C2H4 (0.960D+14, 129.8, 0.0) C--------nC3H7 = H + C3H6 (0.125D+15, 154.9, 0.0) C-------- Reaction with O2 C----2014----nC3H7 + O2 = C3H6 + HO2 (0.100D+13, 20.9, 0.0) C----****************************************** C----**** 36. C3H8 Reactions C----****************************************** C----dup----C2H5 + CH3 = C3H8 (7.000D+12, 0.0, 0.0) C----2014----H + C3H8 = H2 + nC3H7 (1.300D+14, 40.6, 0.0) C----2014----H + C3H8 = H2 + iC3H7 (1.000D+14, 34.9, 0.0) C----2014----C3H8 + O = nC3H7 + OH (3.000D+13, 24.1, 0.0) C----2014----C3H8 + O = iC3H7 + OH (2.600D+13, 18.7, 0.0) C----2014----C3H8 + OH = nC3H7 + H2O (3.700D+12, 6.9, 0.0) C----2014----C3H8 + OH = iC3H7 + H2O (2.800D+12, 3.6, 0.0) C----2014----C3H8 + HO2 => nC3H7 + H2O2 (1.140D+13, 81.2, 0.0) C----2014----nC3H7 + H2O2 => C3H8 + HO2 (0.233D+13, 41.1, 0.0) C----2014----C3H8 + HO2 => iC3H7 + H2O2 (3.400D+12, 71.2, 0.0) C----2014----iC3H7 + H2O2 => C3H8 + HO2 (0.416D+12, 31.1, 0.0) C----2014----CH3 + C3H8 => CH4 + nC3H7 (0.400D+12, 39.8, 0.0) C----2014----CH4 + nC3H7 => CH3 + C3H8 (0.312D+13, 68.9, 0.0) C----2014----CH3 + C3H8 => CH4 + iC3H7 (0.130D+13, 48.6, 0.0) C----2014----CH4 + iC3H7 => CH3 + C3H8 (0.101D+14, 77.7, 0.0) C----2014----C3H8 + O2 => nC3H7 + HO2 (2.520D+13, 205.2, 0.0) C----2014----nC3H7 + HO2 => C3H8 + O2 (0.208D+13, 0.0, 0.0) C----2014----C3H8 + O2 => iC3H7 + HO2 (2.000D+13, 199.3, 0.0) C----2014----iC3H7 + HO2 => C3H8 + O2 (0.208D+13, 0.0, 0.0) C3H8 + CH3O => nC3H7 + CH3OH (0.300D+12, 29.3, 0.0) nC3H7 + CH3OH => C3H8 + CH3O (0.122D+11, 38.5, 0.0) C3H8 + CH3O => iC3H7 + CH3OH (0.300D+12, 29.3, 0.0) iC3H7 + CH3OH => C3H8 + CH3O (0.122D+11, 38.5, 0.0) C----****************************************** C----**** C----**** C----****************************** C----**** * C----**** 4. C2 MECHANISM C * C----**** * C----****************************** C----****************************************** C----**** 20. C2H REACTIONS C----******** ********************************** C-----C2H + O = CO + CH (1.000D+13, 0.0, 0.0) C2H + O2 = HCCO + O (3.000D+12, 0.0, 0.0) C----****************************************** C----**** 20A. HCCO REACTIONS C----****************************************** C----HCCO + H = 3CH2 + CO (1.500D+14, 0.0, 0.0) C----HCCO + O => CO + CO + H (9.600D+13, 0.0, 0.0) C----HCCO + 3CH2 = C2H3 + CO (3.000D+13, 0.0, 0.0) C----****************************************** C----**** 21. C2H2 REACTIONS C----****************************************** C-----C2H2 + M(1) = C2H + H + M(1) (3.600D+16, 446.0, 0.0) C2H2 + O2 = HCCO + OH (2.000D+08, 126.0, 1.5) C----C2H2 + H = C2H + H2 (6.023D+13, 116.40, 0.0) C----C2H2 + O = 3CH2 + CO (2.168D+06, 6.57, 2.1) C----C2H2 + O = HCCO + H (5.059D+06, 6.57, 2.1) C----C2H2 + OH = H2O + C2H (6.000D+13, 54.2, 0.0) C----****************************************** C----**** 21A. CH2CO REACTIONS C----****************************************** C----CH2CO + M(1) = 3CH2 + CO + M(1) (1.000D+16, 248.0, 0.0) C----CH2CO + H = CH3 + CO (3.600D+13, 14.1, 0.0) CH2CO + O = HCO + HCO (2.300D+12, 5.7, 0.0) CH2CO + OH = CH2O + HCO (1.000D+13, 0.0, 0.0) C----****************************************** C----**** 25. C2H3 REACTIONS C----****************************************** C-------- OK CEC 91 TROE 3 TIMES SLOWER C-------- NEXT VALUE OBTAINED FROM K0/KINF CEE 0.0267 BAR /3 C--------C2H3 = C2H2 + H (0.940D+38, 190.1, -8.5) C-------- NEXT VALUE OBTAINED FROM K0/KINF CEE 0.12 BAR /3 C--------C2H3 = C2H2 + H (3.770D+38, 190.29, -8.5) C-------- NEXT VALUE OBTAINED FROM K0/KINF CEE 1.00 BAR /3 C--------C2H3 = C2H2 + H (4.730D+40, 194.50, -8.8) C-------- NEXT VALUE OBTAINED FROM K0/KINF CEE 3.00 BAR /3 C--------C2H3 = C2H2 + H (1.890D+42, 199.56, -9.1) C-------- NEXT VALUE OBTAINED FROM K0/KINF CEE 9.00 BAR /3 C--------C2H3 = C2H2 + H (3.630D+43, 205.36, -9.3) C-------- NEXT VALUE OBTAINED FROM K0/KINF CEE 20.0 BAR /3 C-----C2H3 = C2H2 + H (4.370D+43, 208.30, -9.2) C-------- NEXT VALUE OBTAINED FROM K0/KINF CEE 50.0 BAR /3 C--------C2H3 = C2H2 + H (0.950D+45, 219.66, -9.5) C-----C2H3 + OH = C2H2 + H2O (5.000D+13, 0.0, 0.0) C-----C2H3 + H = C2H2 + H2 (1.200D+13, 0.0, 0.0) C2H3 + O = C2H2 + OH (1.000D+13, 0.0, 0.0) C----dup----C2H3 + O = CH3 + CO (1.000D+13, 0.0, 0.0) C2H3 + O = HCO + CH2 (1.000D+13, 0.0, 0.0) C----C2H3 + O2 = CH2O + HCO (5.420D+12, 0.0, 0.0) C----C2H3 + O2 = CH2O + HCO (2.460D+15, 13.12, -0.78) C----dup----C2H3 + O2 = CH2CHO + O (2.460D+15, 13.12, -0.78) C----****************************************** C----**** 22A. CH3CO REACTIONS C----****************************************** C-------- KINF OK WA 84 C-------- NEXT VALUE OBTAINED FROM KASSEL AT P = 0.0253 BAR C--------CH3CO = CH3 + CO (4.130D+23, 68.5, -4.7) C-------- NEXT VALUE OBTAINED FROM KASSEL AT P = 0.12 BAR C--------CH3CO = CH3 + CO (3.810D+24, 69.99, -4.8) C-------- NEXT VALUE OBTAINED FROM KASSEL AT P = 1.00 BAR C--------CH3CO = CH3 + CO (2.320D+26, 75.12, -5.0) C-------- NEXT VALUE OBTAINED FROM KASSEL AT P = 3.00 BAR C--------CH3CO = CH3 + CO (4.370D+27, 80.94, -5.2) C-------- NEXT VALUE OBTAINED FROM KASSEL AT P = 9.00 BAR C--------CH3CO = CH3 + CO (8.790D+28, 88.33, -5.4) C-------- NEXT VALUE OBTAINED FROM KASSEL AT P = 20.0 BAR C----dup----CH3CO = CH3 + CO (2.400D+29, 92.95, -5.4) C-------- NEXT VALUE OBTAINED FROM KASSEL AT P = 50.0 BAR C--------CH3CO = CH3 + CO (7.320D+29, 98.4, -5.4) C-----CH3CO + H = CH2CO + H2 (2.000D+13, 0.0, 0.0) C----****************************************** C----**** 22B. CH2CHO REACTIONS C----****************************************** C----dup----CH2CHO + H = CH2CO + H2 (2.000D+13, 0.0, 0.0) C----****************************************** C----**** 23. C2H4 REACTIONS C----****************************************** C----C2H4 + M(1) = C2H2 + H2 + M(1) (7.500D+17, 332.0, 0.0) C----C2H4 + M(1) = C2H3 + H + M(1) (0.850D+18, 404.0, 0.0) C----C2H4 + H = C2H3 + H2 (0.540D+15, 62.9, 0.0) C2H4 + O = CH2CHO + H (1.020D+06, 0.0, 2.08) C----C2H4 + O = HCO + CH3 (2.420D+06, 0.0, 2.08) C----C2H4 + OH = C2H3 + H2O (2.200D+13, 24.9, 0.0) C----****************************************** C----**** 23A. CH3CHO REACTIONS C----****************************************** C----dup----CH3CHO + M = CH3 + HCO + M (7.000D+15, 342.8, 0.0) C----dup----CH3CHO + H = CH3CO + H2 (2.100D+09, 10.1, 1.16) C----dup----CH3CHO + H = CH2CHO + H2 (2.000D+09, 10.1, 1.16) C----dup----CH3CHO + O = CH3CO + OH (5.000D+12, 7.6, 0.0) C----dup----CH3CHO + O = CH2CHO + OH (8.000D+11, 7.6, 0.0) C----dup----CH3CHO + O2 = CH3CO + HO2 (4.000D+13, 164.3, 0.0) C----dup----CH3CHO + OH = CH3CO + H2O (2.300D+10, -4.7, 0.73) C----dup----CH3CHO + HO2 = CH3CO + H2O2 (3.000D+12, 50.0, 0.0) CH3CHO + CH2 = CH3CO + CH3 (2.500D+12, 15.9, 0.0) C----dup----CH3CHO + CH3 = CH3CO + CH4 (2.000D-06, 10.3, 5.64) C----****************************************** C----**** 24. C2H5 REACTIONS C----****************************************** C-------- KINF OK WA 84 C-------- NEXT VALUE OBTAINED FROM KASSEL AT P = 0.0253 BAR C--------C2H5 = C2H4 + H (2.650D+42, 210.1, -9.5) C-------- NEXT VALUE OBTAINED FROM KASSEL AT P = 0.12 BAR C--------C2H5 = C2H4 + H (1.760D+43, 215.05, -9.5) C-------- NEXT VALUE OBTAINED FROM KASSEL AT P = 1.00 BAR C--------C2H5 = C2H4 + H (1.020D+43, 224.15, -9.1) C-------- NEXT VALUE OBTAINED FROM KASSEL AT P = 3.00 BAR C--------C2H5 = C2H4 + H (6.090D+41, 226.50, -8.6) C-------- NEXT VALUE OBTAINED FROM KASSEL AT P = 9.00 BAR C--------C2H5 = C2H4 + H (6.670D+39, 227.11, -7.9) C-------- NEXT VALUE OBTAINED FROM KASSEL AT P = 20.0 BAR C----dup----C2H5 = C2H4 + H (2.070D+37, 224.18, -7.1) C-------- NEXT VALUE OBTAINED FROM KASSEL AT P = 50.0 BAR C--------C2H5 = C2H4 + H (1.230D+34, 219.2, -6.1) C----dup---C2H5 + H = CH3 + CH3 (3.000D+13, 0.0, 0.0) C----dup----C2H5 + O = CH3CHO + H (5.000D+13, 0.0, 0.0) C-----C2H5 + O = CH2O + CH3 (1.000D+13, 0.0, 0.0) C----dup---C2H5 + O2 = C2H4 + HO2 (1.100D+10, -6.3, 0.0) C2H5 + CH3 = C2H4 + CH4 (1.140D+12, 0.0, 0.0) C2H5 + C2H5 = C2H4 + C2H6 (1.400D+12, 0.0, 0.0) C----****************************************** C----**** 25. C2H6 REACTIONS C----****************************************** C----dup---C2H6 + H = C2H5 + H2 (1.400D+09, 31.1, 1.5) C----dup---C2H6 + O = C2H5 + OH (1.000D+09, 24.4, 1.5) C----dup---C2H6 + OH = C2H5 + H2O (7.200D+06, 3.6, 2.0) C----dup----C2H6 + HO2 = C2H5 + H2O2 (1.700D+13, 85.9, 0.0) C----dup----C2H6 + O2 = C2H5 + HO2 (6.000D+13, 217.0, 0.0) C----C2H6 + 3CH2 = C2H5 + CH3 (2.200D+13, 36.3, 0.0) C----C2H6 + CH3 = C2H5 + CH4 (1.500D-07, 25.4, 6.0) C----**** C----**** C----**** C----****************************************** C----**** 01. H2-O2 React. (no HO2, H2O2) C----****************************************** C----O2 + H = OH + O (8.700D+13, 60.300, 0.0) C----H2 + O = OH + H (5.060D+04, 26.300, 2.670) C----H2 + OH = H2O + H (1.000D+08, 13.800, 1.600) C----OH + OH = H2O + O (1.500D+09, 0.420, 1.140) C----****************************************** C----**** 02. Recombination Reactions C----****************************************** C----H + H + M(1) = H2 + M(1) (1.800D+18, 0.000, -1.000) C----O + O + M(1) = O2 + M(1) (2.900D+17, 0.0, -1.000) C----H + OH +M(1) = H2O + M(1) (2.200D+22, 0.000, -2.000) C----****************************************** C----**** 03. HO2 Formation/Consumption C----****************************************** C----H + O2 + M(1) = HO2 + M(1) (2.300D+18, 0.0, -0.800) C----HO2 + H = OH + OH (1.500D+14, 4.200, 0.0) C----HO2 + H = H2 + O2 (2.500D+13, 2.900, 0.0) C----HO2 + H = H2O + O (3.000D+13, 7.200, 0.0) C----HO2 + O = OH + O2 (1.800D+13, -1.7, 0.0) C----HO2 + OH = H2O + O2 (6.000D+13, 0.0, 0.0) C----****************************************** C----**** 04. H2O2 Formation/Consumption C----****************************************** C----HO2 + HO2 = H2O2 + O2 (2.500D+11, -5.200, 0.0) C----OH + OH + M(1) = H2O2 + M(1) (3.250D+22, 0.0, -2.000) C----H2O2 + H = H2 + HO2 (1.700D+12, 15.700, 0.0) C----H2O2 + H = H2O + OH (1.000D+13, 15.000, 0.0) C----H2O2 + O = OH + HO2 (2.803D+13, 26.800, 0.0) C----H2O2 + OH = H2O + HO2 (5.400D+12, 4.200, 0.0) C----****************************************** C----**** 05. CO REACTIONS C----****************************************** C----CO + OH = CO2 + H (4.760D+07, 0.290, 1.230) C----CO + HO2 = CO2 + OH (1.500D+14, 98.700, 0.0) C----CO + O + M(1) = CO2 + M(1) (7.100D+13, -19.000, 0.0) C----CO + O2 = CO2 + O (2.500D+12, 200.000, 0.0) C----****************************************** C----**** C----**** C----**** C----****************************** C----**** * C----**** 4. C1 MECHANISM * C----**** * C----****************************** C----****************************************** C----**** 10. CH Reactions C----****************************************** C----CH + O = CO + H (4.000D+13, 0.0, 0.0) C----CH + O2 = HCO + O (3.000D+13, 0.0, 0.0) C----CH + CO2 = HCO + CO (3.400D+12, 2.900, 0.0) C----CH + OH = HCO + H (3.000D+13, 0.0, 0.0) C----CH + H2O = CH2O + H (4.560D+12, -3.200, 0.0) C----dup---CH + H2O = CH2 + OH (1.140D+12, -3.200, 0.0) C----****************************************** C----**** 11. HCO REACTIONS C----****************************************** C----HCO + M(1) = CO + H + M(1) (7.100D+14, 70.300, 0.0) C----HCO + H = CO + H2 (9.000D+13, 0.0, 0.0) C----HCO + O = CO + OH (3.000D+13, 0.0, 0.0) C----HCO + O = CO2 + H (3.000D+13, 0.0, 0.0) C----HCO + OH = CO + H2O (1.000D+14, 0.0, 0.0) C----HCO + O2 = CO + HO2 (3.000D+12, 0.0, 0.0) HCO + HCO = CH2O + CO (3.000D+13, 0.0, 0.0) C----****************************************** C----**** 12. CH2 Reactions C----****************************************** C----3CH2 + H = CH + H2 (6.000D+12, -7.500, 0.0) C----3CH2 + O => CO + H + H (8.400D+12, 0.0, 0.0) C----3CH2 + 3CH2 = C2H2 + H2 (1.200D+13, 3.4, 0.0) C----3CH2 + 3CH2 = C2H2 + H + H (1.100D+14, 3.4, 0.0) C----3CH2 + CH3 = C2H4 + H (4.200D+13, 0.0, 0.0) C----3CH2 + O2 = CO + OH + H (1.300D+13, 6.200, 0.0) C----3CH2 + O2 = CO2 + H2 (1.200D+13, 6.200, 0.0) C----1CH2 + M(1) = 3CH2 + M(1) (1.200D+13, 0.0, 0.0) C----1CH2 + O2 = CO + OH + H (3.100D+13, 0.0, 0.0) C----1CH2 + H2 = CH3 + H (7.200D+13, 0.0, 0.0) C----1CH2 + CH3 = C2H4 + H (1.600D+13, -2.38, 0.00) C----1CH2 + H2O => CH3 + OH (7.900D+13, 0.0, 0.0) C----****************************************** C----**** 13. CH2O Reactions C----****************************************** C----dup---CH2O + M3 = HCO + H + M3 (5.000D+16, 320.000, 0.0) C----CH2O + H = HCO + H2 (2.300D+10, 13.700, 1.05) C----CH2O + O = HCO + OH (4.150D+11, 11.600, 0.57) C----CH2O + OH = HCO + H2O (3.400D+09, -1.900, 1.2) C----CH2O + HO2 = HCO + H2O2 (3.000D+12, 54.7, 0.0) C----dup---CH2O + CH3 = HCO + CH4 (1.000D+11, 25.500, 0.0) C----CH2O + O2 = HCO + HO2 (6.000D+13, 170.700, 0.0) C----****************************************** C----**** 14. CH3 Reactions C----****************************************** CH3 + M = CH + H2 + M (6.900D+14, 345.03, 0.0) C----dup---CH3 + M3 = CH2 + H + M3 (1.000D+16, 379.000, 0.0) C----CH3 + O = CH2O + H (8.430D+13, 0.0, 0.0) C-------- KINF OK WA 84 C-------- NEXT VALUE OBTAINED FROM KASSEL AT P = 0.0253 BAR C--------CH3 + H = CH4 (3.770D+35, 36.0, -7.30) C-------- NEXT VALUE OBTAINED FROM KASSEL AT P = 0.12 BAR C--------CH3 + H = CH4 (1.260D+36, 36.69, -7.30) C-------- NEXT VALUE OBTAINED FROM KASSEL AT P = 1.00 BAR C--------CH3 + H = CH4 (1.930D+36, 38.00, -7.00) C-------- NEXT VALUE OBTAINED FROM KASSEL AT P = 3.00 BAR C--------CH3 + H = CH4 (4.590D+35, 39.30, -6.70) C-------- NEXT VALUE OBTAINED FROM KASSEL AT P = 9.00 BAR C--------CH3 + H = CH4 (8.340D+33, 38.02, -6.10) C-------- NEXT VALUE OBTAINED FROM KASSEL AT P = 20.0 BAR C----CH3 + H = CH4 (2.500D+32, 36.52, -5.60) C-------- NEXT VALUE OBTAINED FROM KASSEL AT P = 50.0 BAR C--------CH3 + H = CH4 (1.390D+30, 32.81, -4.90) C----CH3 + OH => 1CH2 + H2O (2.300D+13, 0.0, 0.0) C----dup---CH3 + OH => CH3O + H (2.260D+14, 64.8, 0.0) C----dup---CH3O + H => CH3 + OH (4.750D+16, 88.0, -0.13) C----CH3 + O2 => CH2O + OH (3.300D+11, 37.400, 0.0) C----CH3 + HO2 = CH3O + OH (1.800D+13, 0.0, 0.0) C----CH3 + HO2 = CH4 + O2 (3.600D+12, 0.0, 0.0) CH3 + CH3 => C2H4 + H2 (1.000D+16, 134.000, 0.0) C-------- KINF OK WA 84 C-------- NEXT VALUE OBTAINED FROM KASSEL AT P = 0.0253 BAR C--------CH3 + CH3 = C2H6 (3.230D+58, 77.79, -14.0) C-------- NEXT VALUE OBTAINED FROM KASSEL AT P = 0.12 BAR C--------CH3 + CH3 = C2H6 (2.630D+57, 80.79, -13.5) C-------- NEXT VALUE OBTAINED FROM KASSEL AT P = 1.00 BAR C--------CH3 + CH3 = C2H6 (1.690D+53, 81.24, -12.0) C-------- NEXT VALUE OBTAINED FROM KASSEL AT P = 3.00 BAR C--------CH3 + CH3 = C2H6 (1.320D+49, 81.24, -10.7) C-------- NEXT VALUE OBTAINED FROM KASSEL AT P = 9.00 BAR C--------CH3 + CH3 = C2H6 (8.320D+43, 67.00, -9.1) C-------- NEXT VALUE OBTAINED FROM KASSEL AT P = 20.0 BAR C------CH3 + CH3 = C2H6 (1.840D+39, 57.84, -7.7) C-------- NEXT VALUE OBTAINED FROM KASSEL AT P = 50.0 BAR C--------CH3 + CH3 = C2H6 (3.370D+33, 45.28, -6.0) C----****************************************** C----**** 15a. CH3O Reactions C----****************************************** C----dup---2007---CH3O + M3 = CH2O + H + M3 (5.000D+13, 105.0, 0.0) C-----CH3O + H = CH2O + H2 (1.800D+13, 0.0, 0.0) C-----CH3O + O2 = CH2O + HO2 (4.000D+10, 8.9, 0.0) CH2O + CH3O => CH3OH + HCO (0.600D+12, 13.8, 0.0) CH3OH + HCO => CH2O + CH3O (0.650D+10, 57.2, 0.0) C-----CH3O + O = O2 + CH3 (1.100D+13, 0.0, 0.0) C-----CH3O + O = OH + CH2O (1.400D+12, 0.0, 0.0) C----****************************************** C----**** 15b. CH2OH Reactions C----****************************************** C----dup---2007---CH2OH + M3 = CH2O + H + M3 (5.000D+13, 105.0, 0.0) C----CH2OH + H = CH2O + H2 (3.000D+13, 0.0, 0.0) C----CH2OH + O2 = CH2O + HO2 (1.000D+13, 30.0, 0.0) C----****************************************** C----**** 16. CH3O2 Reactions C----****************************************** CH3O2 + M => CH3 + O2 + M (0.724D+17, 111.1, 0.0) CH3 + O2 + M => CH3O2 + M (0.141D+17, -4.6, 0.0) CH3O2 + CH2O => CH3O2H + HCO (0.130D+12, 37.7, 0.0) CH3O2H + HCO => CH3O2 + CH2O (0.250D+11, 42.3, 0.0) CH3O2 + CH3 => CH3O + CH3O (0.380D+13, -5.0, 0.0) CH3O + CH3O => CH3O2 + CH3 (0.200D+11, 0.0, 0.0) CH3O2 + HO2 => CH3O2H + O2 (0.460D+11, -10.9, 0.0) CH3O2H + O2 => CH3O2 + HO2 (0.300D+13, 163.3, 0.0) CH3O2 + CH3O2 => CH2O + CH3OH + O2 (0.180D+13, 0.0, 0.0) C-----CH2O + CH3OH + O2 => CH3O2 + CH3O2 (0.000D+00, 0.0, 0.0) CH3O2 + CH3O2 => CH3O + CH3O + O2 (0.370D+13, 9.2, 0.0) C-----CH3O + CH3O + O2 => CH3O2 + CH3O2 (0.000D+00, 0.0, 0.0) C----****************************************** C----**** 17. CH4 Reactions C----****************************************** C----CH4 + H = H2 + CH3 (1.300D+04, 33.600, 3.000) C----CH4 + O = OH + CH3 (6.923D+08, 35.500, 1.560) C----CH4 + OH = H2O + CH3 (1.600D+07, 11.600, 1.830) C----CH4 + HO2 = H2O2 + CH3 (1.100D+13, 103.100, 0.0) C----CH4 + CH = C2H4 + H (3.000D+13, -1.700, 0.0) C----CH4 + 3CH2 = CH3 + CH3 (1.300D+13, 39.900, 0.0) C----****************************************** C----**** 18. CH3OH Reactions C----****************************************** C-------- OK WA 84 FOR KINF C-------- NEXT VALUE OBTAINED FROM KASSEL AT P = 0.0267 BAR. C--------CH3OH = CH3 + OH (2.170D+24, 368.0, -3.30) C-------- NEXT VALUE OBTAINED FROM KASSEL AT P = 0.12 BAR. C--------CH3OH = CH3 + OH (3.670D+26, 368.0, -3.70) C------- NEXT VALUE OBTAINED FROM KASSEL AT P = 1 BAR. C-------CH3OH = CH3 + OH (9.510D+29, 404.1, -4.30 ) C------- NEXT VALUE OBTAINED FROM KASSEL AT P = 3 BAR. C-------CH3OH = CH3 + OH (2.330D+29, 407.1, -4.00) C------- NEXT VALUE OBTAINED FROM KASSEL AT P = 9 BAR. C-------CH3OH = CH3 + OH (8.440D+27, 406.3, -3.50) C------- NEXT VALUE OBTAINED FROM KASSEL AT P = 20 BAR. C----CH3OH = CH3 + OH (2.090D+26, 403.4, -3.00) C------- NEXT VALUE OBTAINED FROM KASSEL AT P = 50 BAR. C-------CH3OH = CH3 + OH (4.790D+24, 400.1, -2.50) C-----CH3OH + H = CH2OH + H2 (4.000D+13, 25.5, 0.0) C-----CH3OH + O = CH2OH + OH (1.000D+13, 19.6, 0.0) C-----CH3OH + OH = CH2OH + H2O (1.000D+13, 7.1, 0.0) CH3OH + HO2 => CH2OH + H2O2 (0.620D+13, 81.1, 0.0) CH2OH + H2O2 => HO2 + CH3OH (0.100D+08, 47.9, 1.7) C-----CH3OH + CH3 = CH4 + CH2OH (9.000D+12, 41.1, 0.0) CH3O + CH3OH => CH2OH + CH3OH (0.200D+12, 29.3, 0.0) CH2OH + CH3OH => CH3O + CH3OH (0.220D+05, 45.4, 1.7) CH3OH + CH2O => CH3O + CH3O (0.153D+13, 333.2, 0.0) CH3O + CH3O => CH3OH + CH2O (0.300D+14, 0.0, 0.0) C----****************************************** C----**** 19. CH3O2H Reactions C----****************************************** CH3O2H = CH3O + OH (4.000D+15, 180.5, 0.0) OH + CH3O2H = H2O + CH3O2 (2.600D+12, 0.0, 0.0) C----**** C----**** C----**** C----**** C----dup---2007---A1 + C2H = A1- + C2H2 (2.000D+13, 37.67, 0.0) C-----------------------------------------------------------------------------C C------additional_reactions_HUANG_BUSHE-------------------------------C C----HO2 + CH4 = CH3 + H2O2 ( 4.48E+13, 103.05, 0.0) C----C2H5 + O2 = HO2 + C2H4 ( 2.90E+11, 28.69, 0.0) CH3 + OH = CH2O + H2 ( 8.00E+12, 0.0, 0.0) C----CH3 + O2 = CH3O2 ( 8.52E+58, 71.20, -15.0) CH3O + HO2 = CH2O + H2O2 ( 1.20E+13, 0.0, 0.0) CH3O + CH3 = CH2O + CH4 ( 2.41E+13, 0.0, 0.0) C----CH3O2H = CH3O + OH ( 4.00E+15, 179.58, 0.0) C----CH3O2 + CH3 = CH3O + CH3O ( 3.00E+13, -5.02, 0.0) CH3O2 + CH4 = CH3O2H + CH3 ( 5.40E+11, 77.74, 0.0) CH3O2 + H2O2 = CH3O2H + HO2 ( 2.40E+12, 41.59, 0.0) C----CH3O2 + CH2O = CH3O2H + HCO ( 2.00E+12, 48.79, 0.0) C----CH3O2 + HO2 = CH3O2H + O2 ( 4.60E+10, -10.88, 0.0) C----CH3O2 + CH3O2 = O2 + CH3O + CH3O ( 3.70E+11, 9.20, 0.0) CH3O2 + CH3CHO = CH3O2H + CH3CO ( 2.80E+12, 56.87, 0.0) C---- C2H5 + O2 = C2H5O2 ( 1.10E+47, 62.05, -10.6) C2H5 + O2 = C2H5O + O ( 1.10E+13, 116.84, -0.2) C2H5 + O2 = CH3CHO + OH ( 1.60E+14, 43.48, -1.2) C2H5 + HO2 = C2H5O + OH ( 1.15E+13, 0.0, 0.0) C----C2H5 + CH3 = C2H4 + CH4 ( 7.94E+11, 0.0, 0.0) C2H5 + CH3O2 = CH3O + C2H5O ( 2.40E+13, 0.0, 0.0) C----C2H5 + C2H5 = C2H6 + C2H4 ( 1.45E+12, 0.0, 0.0) C2H4 + CH3O2 = C2H4O + CH3O ( 2.82E+12, 71.56, 0.0) C---- C2H4O = CH3 + HCO ( 3.40E+13, 241.78, 0.0) C2H4O = CH3CHO ( 5.48E+11, 218.99, 0.0) C2H4O + H = C2H3O + H2 ( 7.90E+13, 40.98, 0.0) C2H4O + OH = C2H3O + H2O ( 1.78E+13, 15.09, 0.0) C---- C2H5O = CH2O + CH3 ( 1.00E+15, 90.37, 0.0) C2H5O = CH3CHO + H ( 2.51E+14, 97.85, 0.0) C2H5O + O2 = CH3CHO + HO2 ( 6.03E+10, 6.89, 0.0) C---- C2H5O2 + CH2O = C2H5O2H + HCO ( 2.00E+12, 48.79, 0.0) C2H5O2 + HO2 = C2H5O2H + O2 ( 1.75E+11, -7.09, 0.0) C2H5O2 + CH4 = CH3 + C2H5O2H ( 8.10E+11, 77.74, 0.0) C2H5O2 + C2H4 = C2H4O + C2H5O ( 2.82E+12, 71.57, 0.0) C2H5O2 + C2H4 = C2H3 + C2H5O2H ( 1.12E+12, 127.24, 0.0) C2H5O2 + C2H6 = C2H5 + C2H5O2H ( 1.70E+13, 85.56, 0.0) C2H5O2 + C3H8 = nC3H7 + C2H5O2H ( 1.70E+13, 85.56, 0.0) C2H5O2 + C3H8 = iC3H7 + C2H5O2H ( 1.70E+13, 85.56, 0.0) C---- C2H5O2H = C2H5O + OH ( 4.00E+15, 179.58, 0.0) C----C2H5O2 = C2H4O2H ( 2.86E+11, 125.54, 0.0) C----C2H4O2 => C2H4O + OH ( 3.16E+11, 81.56, 0.0) C---- C----C2H3 + O2 = C2H3O + O ( 6.61E+06, 4.09, 1.9) C----C2H3 + O2 = C2H2 + HO2 ( 8.40E+05, 9.39, 1.9) C---- C----C2H6 + HO2 = H2O2 + C2H5 ( 4.00E+12, 62.51, 0.0) C----C2H6 + O2 = C2H5 + HO2 ( 3.98E+13, 250.55, 0.0) C2H6 + CH3O2 = C2H5 + CH3O2H ( 4.00E+12, 62.51, 0.0) C----Wang_Laskin--------------------------------------------------------C C----dup----CH3 + C2H5 (+ M) = C3H8 (+ M) ( 4.90E+14, 0.0, -0.50) C----dup---- LOW ( 6.80E+61, 25.10, -13.42) C----dup---- TROE ( 1.000, 1000.0, 1433.9, 5328.8) C----2014----nC3H7 + H (+ M) = C3H8 (+ M) ( 3.60E+13, 0.00, 0.0) C----2014---- LOW ( 3.01E+48, 24.41, -9.32) C----2014---- TROE ( 0.498, 1314.0, 1314.0, 50000.0) C----2014----iC3H7 + H (+ M) = C3H8 (+ M) ( 2.40E+13, 0.00, 0.0) C----2014---- LOW ( 1.70E+58, 47.13, -12.08) C----2014---- TROE ( 0.649, 1213.1, 1213.1, 13369.7) C----2014----C3H6 + H (+ M) = nC3H7 (+ M) ( 1.33E+13, 13.64, 0.00) C----2014---- LOW ( 6.26E+38, 29.29, -6.66) C----2014---- TROE ( 1.000, 1000.0, 1310.0, 48097.0) C----2014----C3H6 + H (+ M) = iC3H7 (+ M) ( 1.33E+13, 6.52, 0.00) C----2014---- LOW ( 8.70E+42, 19.76, -7.50) C----2014---- TROE ( 1.000, 1000.0, 645.4, 6844.3) C----Wang_Laskin--------------------------------------------------------C C----------------------------------------------------------------------C C----OH + C3H8 = iC3H7 + H2O ( 7.08E+06, 0.665, 1.9) C----OH + C3H8 = nC3H7 + H2O ( 3.16E+07, 4.158, 1.8) C3H8 + CH3O2 = nC3H7 + CH3O2H ( 9.03E+13, 81.09, 0.0) C3H8 + CH3O2 = iC3H7 + CH3O2H ( 2.98E+13, 71.34, 0.0) nC3H7 + O2 = nC3H7O2 ( 1.63E+19, 0.0, -2.7) iC3H7 + O2 = nC3H7O2 ( 6.62E+12, 0.0, 0.0) nC3H7O2H = nC3H7O + OH ( 1.50E+16, 170.0, 0.0) iC3H7O2H = iC3H7O + OH ( 9.45E+15, 174.05, 0.0) C---- nC3H7O2 + CH2O = nC3H7O2H + HCO ( 5.60E+12, 56.90, 0.0) nC3H7O2 + CH3CHO = nC3H7O2H + CH3CO ( 2.80E+12, 56.90, 0.0) iC3H7O2 + CH2O = iC3H7O2H + HCO ( 5.60E+12, 56.90, 0.0) iC3H7O2 + CH3CHO = iC3H7O2H + CH3CO ( 2.80E+12, 56.90, 0.0) nC3H7O2 + HO2 = nC3H7O2H + O2 ( 1.75E+10, -13.70, 0.0) iC3H7O2 + HO2 = iC3H7O2H + O2 ( 1.75E+10, -13.70, 0.0) C---- C2H4 + nC3H7O2 = C2H3 + nC3H7O2H ( 1.13E+13, 127.32, 0.0) C2H4 + iC3H7O2 = C2H3 + iC3H7O2H ( 1.13E+13, 127.32, 0.0) CH3OH + nC3H7O2 = CH2OH + nC3H7O2H ( 6.30E+12, 81.00, 0.0) CH3OH + iC3H7O2 = CH2OH + iC3H7O2H ( 6.30E+12, 81.00, 0.0) C---- CH4 + nC3H7O2 = CH3 + nC3H7O2H ( 8.10E+11, 77.74, 0.0) CH4 + iC3H7O2 = CH3 + iC3H7O2H ( 8.10E+11, 77.74, 0.0) C---- H2 + nC3H7O2 = H + nC3H7O2H ( 3.01E+13, 108.91, 0.0) H2 + iC3H7O2 = H + iC3H7O2H ( 3.01E+13, 108.91, 0.0) C---- iC3H7O2 + C2H6 = iC3H7O2H + C2H5 ( 1.70E+13, 85.60, 0.0) nC3H7O2 + C2H6 = nC3H7O2H + C2H5 ( 1.70E+13, 85.60, 0.0) nC3H7O2 + C3H8 = nC3H7O2H + nC3H7 ( 1.70E+13, 85.60, 0.0) nC3H7O2 + C3H8 = nC3H7O2H + iC3H7 ( 2.00E+12, 71.13, 0.0) iC3H7O2 + C3H8 = iC3H7O2H + nC3H7 ( 1.70E+13, 85.60, 0.0) iC3H7O2 + C3H8 = iC3H7O2H + iC3H7 ( 2.00E+12, 71.13, 0.0) C---- C3H8 + C2H5 = iC3H7 + C2H6 ( 5.01E+10, 42.98, 0.0) C3H8 + C2H5 = nC3H7 + C2H6 ( 5.01E+10, 42.98, 0.0) C---- C----dup---2007---C3H8 + CH3 = iC3H7 + CH4 ( 1.29E+13, 77.96, 0.0) C----dup---2007---C3H8 + CH3 = nC3H7 + CH4 ( 1.55E+14, 88.96, 0.0) C---- C----C3H8 + O2 = iC3H7 + HO2 ( 2.00E+13, 233.89, 0.0) C----C3H8 + O2 = nC3H7 + HO2 ( 6.03E+13, 233.89, 0.0) C---- C----C3H8 + HO2 = iC3H7 + H2O2 ( 9.77E+11, 51.97, 0.0) C----C3H8 + HO2 = nC3H7 + H2O2 ( 2.95E+12, 61.97, 0.0) C---- C----dup---2007---C3H8 + H = iC3H7 + H2 ( 1.95E+13, 32.98, 0.0) C----dup---2007---C3H8 + H = nC3H7 + H2 ( 8.13E+13, 44.98, 0.0) C---- C----C3H8 + O = iC3H7 + OH ( 2.57E+13, 18.99, 0.0) C----C3H8 + O = nC3H7 + OH ( 3.02E+13, 23.99, 0.0) C---- iC3H7 = CH3 + C2H4 ( 1.00E+12, 143.93, 0.0) C----dup---2007---nC3H7 = CH3 + C2H4 ( 6.31E+13, 138.93, 0.0) iC3H7 = H + C3H6 ( 2.00E+14, 172.92, 0.0) C----dup---2007---nC3H7 = H + C3H6 ( 6.31E+13, 158.93, 0.0) C---- C----2014----iC3H7 + O2 = C3H6 + HO2 ( 1.00E+12, 11.99, 0.0) C----dup---2007---nC3H7 + O2 = C3H6 + HO2 ( 1.00E+12, 23.99, 0.0) C---- C----dup----C3H6 + M = CH3 + C2H3 + M ( 1.00E+18, 309.85, 0.0) C----C3H6 = H + C3H5 ( 1.00E+15, 367.82, 0.0) C----C3H6 + C2H5 = C3H5 + C2H6 ( 1.00E+11, 33.98, 0.0) C----C3H6 + C2H3 = C3H5 + C2H4 ( 1.00E+11, 28.99, 0.0) C----C3H6 + CH3 = C3H5 + CH4 ( 2.00E+13, 58.97, 0.0) C----C3H6 + H = C3H5 + H2 ( 2.51E+12, 4.99, 0.0) C----C3H6 + O = C2H5 + HCO ( 1.51E+12, 0.0, 0.0) C----C3H6 + OH = C3H5 + H2O ( 7.94E+12, 0.0, 0.0) C----C3H6 + OH = C2H5 + CH2O ( 7.94E+12, 0.0, 0.0) C---- C----C3H5 = C2H2 + CH3 ( 3.02E+13, 151.93, 0.0) C----C3H4 + H = C3H5 ( 2.40E+11, 0.0, 0.0) C-----------------------------------------------------------------------------C C------------C2H5OH-----------------------------------------------------------C C----2007---C2H5OH = CH3 + CH2OH (2.300D+19, 365.0, -0.9) C----2007---C2H5OH = C2H5 + OH (4.600D+19, 394.0, -0.9) C----2007---C2H5OH = C2H4 + H2O (1.000D+14, 320.9, 0.0) C-----------------------------------------------------------------------------C C------MARINOV----C2H5OH------------------------------------------------------C C2H5OH (+ M) = CH3 + CH2OH (+ M) (5.940D+23, 381.7, -1.68) LOW ( 2.88D+85, 460.2, -18.9 ) TROE ( 0.5, 200.0, 890.0, 4600.0 ) C2H5OH (+ M) = C2H5 + OH (+ M) ( 1.250D+23, 401.9, -1.54) LOW ( 3.252D+85, 481.2, -18.81 ) TROE ( 0.5, 300.0, 900.0, 5000.0 ) C2H5OH (+ M) = C2H4 + H2O (+ M) ( 2.790D+13, 276.9, 0.09 ) LOW ( 2.57D+83, 361.9, -18.85 ) TROE ( 0.70, 350.0, 800.0, 3800.0 ) C2H5OH (+ M) = CH3CHO + H2 (+ M) ( 7.240D+11, 381.0, 0.095 ) LOW ( 4.46D+87, 483.9, -19.42 ) TROE ( 0.9, 900.0, 1100.0, 3500.0 ) C2H5OH + OH = CH2CH2OH + H2O ( 1.74D+11, 2.51, 0.27) C2H5OH + OH = CH3CHOH + H2O ( 4.64D+11, 0.00, 0.15) C2H5OH + OH = CH3CH2O + H2O ( 7.46D+11, 6.84, 0.30) C2H5OH + H = CH2CH2OH + H2 ( 1.23D+7, 21.34, 1.80) C2H5OH + H = CH3CHOH + H2 ( 2.58D+7, 11.84, 1.65) C2H5OH + H = CH3CH2O + H2 ( 1.50D+7, 12.72, 1.60) C2H5OH + O = CH2CH2OH + OH ( 9.41D+7, 22.86, 1.70) C2H5OH + O = CH3CHOH + OH ( 1.88D+7, 7.640, 1.85) C2H5OH + O = CH3CH2O + OH ( 1.58D+7, 18.62, 2.00) C2H5OH + CH3 = CH2CH2OH + CH4 ( 2.19D+2, 40.29, 3.18) C2H5OH + CH3 = CH3CHOH + CH4 ( 7.28D+2, 33.28, 2.99) C2H5OH + CH3 = CH3CH2O + CH4 ( 1.45D+2, 32.03, 2.99) C2H5OH + HO2 = CH3CHOH + H2O2 ( 8.20D+3, 45.01, 2.55) C2H5OH + HO2 = CH2CH2OH + H2O2 ( 1.23D+4, 65.95, 2.55) C2H5OH + HO2 = CH3CH2O + H2O2 ( 2.50D+12, 100.5, 0.0) CH3CH2O + M = CH3CHO + H + M ( 1.16D+35, 105.8, -5.89) CH3CH2O + M = CH3 + CH2O + M ( 1.35D+38, 99.65, -6.96) CH3CH2O + O2 = CH3CHO + HO2 ( 4.00D+10, 4.61, 0.0) CH3CH2O + CO = C2H5 + CO2 ( 4.68D+2, 22.53, 3.16) CH3CH2O + H = CH3 + CH2OH ( 3.00D+13, 0.0, 0.0) CH3CH2O + H = C2H4 + H2O ( 3.00D+13, 0.0, 0.0) CH3CH2O + OH = CH3CHO + H2O ( 1.00D+13, 0.0, 0.0) CH3CHOH + O2 = CH3CHO + HO2 ( 4.82D+14, 21.01, 0.0) CH3CHOH + CH3 = C3H6 + H2O ( 1.00D+13, 0.0, 0.0) CH3CHOH + O = CH3CHO + OH ( 1.00D+14, 0.0, 0.0) CH3CHOH + H = C2H4 + H2O ( 3.00D+13, 0.0, 0.0) CH3CHOH + H = CH3 + CH2OH ( 3.00D+13, 0.0, 0.0) CH3CHOH + HO2 = CH3CHO + OH + OH ( 4.00D+13, 0.0, 0.0) CH3CHOH + OH = CH3CHO + H2O ( 5.00D+12, 0.0, 0.0) CH3CHOH + M = CH3CHO + H + M ( 1.00D+14, 104.7, 0.0) C----dup---2007---CH3CHO + OH = CH3CO + H2O ( 9.24D+6, -4.03, 1.5) CH3CHO + OH = CH2CHO + H2O ( 1.72D+5, 3.41, 2.4) CH3CHO + OH = CH3 + HCOOH ( 3.00D+15, 0.0, -1.076) C----dup---2007---CH3CHO + O = CH3CO + OH ( 1.77D+18, 12.46, -1.9) CH3CHO + O = CH2CHO + OH ( 3.72D+13, 14.89, -0.2) C----dup---2007---CH3CHO + H = CH3CO + H2 ( 4.66D+13, 12.51, -0.35) CH3CHO + H = CH2CHO + H2 ( 1.85D+12, 22.44, 0.40) C----dup---2007---CH3CHO + CH3 = CH3CO + CH4 ( 3.90D-7, 9.21, 5.8) CH3CHO + CH3 = CH2CHO + CH4 ( 2.45D+1, 23.98, 3.15) C----dup---2007---CH3CHO + HO2 = CH3CO + H2O2 ( 2.40D+19, 58.74, -2.2) CH3CHO + HO2 = CH2CHO + H2O2 ( 2.32D+11, 62.24, 0.40) C----dup---2007---CH3CHO + O2 = CH3CO + HO2 ( 1.00D+14, 176.7, 0.00) C----dup----CH2CHO + H = CH3 + HCO ( 5.00D+13, 0.0, 0.0) C----dup----CH2CHO + H = CH2CO + H2 ( 2.00D+13, 0.0, 0.0) CH2CHO + O = CH2O + HCO ( 1.00D+14, 0.0, 0.0) C----dup----CH2CHO + OH = CH2CO + H2O ( 3.00D+13, 0.0, 0.0) C----dup----CH2CHO + O2 = CH2O + CO + OH ( 3.00D+10, 0.0, 0.0) CH2CHO + CH3 = C2H5 + CO + H ( 4.90D+14, 0.0, -0.50) CH2CHO + HO2 = CH2O + HCO + OH ( 7.00D+12, 0.0, 0.0) CH2CHO + HO2 = CH3CHO + O2 ( 3.00D+12, 0.0, 0.0) C----dup----CH2CHO = CH3 + CO ( 1.17D+43, 183.2, -9.83) CH2CHO = CH2CO + H ( 1.81D+43, 192.0, -9.61) HCOOH + M = CO + H2O + M ( 2.09D+14, 169.2, 0.0) HCOOH + M = CO2 + H2 + M ( 1.35D+15, 253.7, 0.0) HCOOH + OH = CO2 + H2O + H ( 2.62D+6, 3.84, 2.056) HCOOH + OH = CO + H2O + OH ( 1.85D+7, -4.03, 1.5) HCOOH + H = CO2 + H2 + H ( 4.24D+6, 20.38, 2.1) HCOOH + H = CO + H2 + OH ( 6.06D+13, 12.51, -0.35) HCOOH + CH3 = CH4 + CO + OH ( 3.90D-7, 9.21, 5.8) HCOOH + HO2 = CO + H2O2 + OH ( 2.40D+19, 58.74, -2.2) HCOOH + O = CO + OH + OH ( 1.77D+18, 12.46, -1.9) C-----------------------------------------------------------------------------C C------Wen, J.Z., Green, W.H., Decomposition of Fe(CO)5-----------------------C FEC4O4 + CO = FEC5O5 ( 1.520E+49, 3.969E+01, -12.30) FEC3O3 + CO = FEC4O4 ( 4.670E+35, 1.849E+01, -7.60) FEC3O3 + FE = FE2C2O2 + CO ( 5.390E+12, 0.000E+00, 0.50) FEC3O3 + FE2 = FE3C2O2 + CO ( 5.570E+12, 0.000E+00, 0.50) FEC3O3 + FECO = FE2C3O3 + CO ( 7.870E+12, 0.000E+00, 0.50) FEC2O2 + CO = FEC3O3 ( 8.430E+38, 1.910E+01, -8.90) FEC2O2 + FE = FE2CO + CO ( 5.760E+12, 1.674E-02, 0.50) FEC2O2 + FE2 = FE3CO + CO ( 5.140E+12, 0.000E+00, 0.50) FEC2O2 + FE3 = FE4CO + CO ( 4.930E+12, 0.000E+00, 0.50) FEC2O2 + FE4 = FE5CO + CO ( 4.970E+12, 0.000E+00, 0.50) FEC2O2 + FE5 = FE6CO + CO ( 5.110E+12, 0.000E+00, 0.50) FEC2O2 + FE6 = FE7CO + CO ( 5.250E+12, 0.000E+00, 0.50) FEC2O2 + FECO = FE2C2O2 + CO ( 8.230E+12, 0.000E+00, 0.50) FEC2O2 + FE2CO = FE3C2O2 + CO ( 6.090E+12, 0.000E+00, 0.50) FEC2O2 + FEC2O2 = FE2C3O3 + CO ( 6.420E+12, 0.000E+00, 0.50) FE2C2O2 + CO = FE2C3O3 ( 5.980E+25, 0.000E+00, -5.30) FE2C2O2 + FE = FE3CO + CO ( 2.820E+12, 0.000E+00, 0.50) FE2C2O2 + FE2 = FE4CO + CO ( 2.840E+12, 0.000E+00, 0.50) FE2C2O2 + FE3 = FE5CO + CO ( 2.410E+12, 0.000E+00, 0.50) FE2C2O2 + FE4 = FE6CO + CO ( 2.050E+12, 0.000E+00, 0.50) FE2C2O2 + FE5 = FE7CO + CO ( 2.270E+12, 0.000E+00, 0.50) FE2C2O2 + FECO = FE3C2O2 + CO ( 4.670E+12, 0.000E+00, 0.50) FE3C2O2 + FE = FE4CO + CO ( 7.780E+12, 0.000E+00, 0.50) FE2C3O3 + FE = FE3C2O2 + CO ( 5.600E+12, 0.000E+00, 0.50) FECO + CO = FEC2O2 ( 3.790E+33, 1.391E+01, -7.10) FECO + FE = FE2CO ( 5.950E+30, 1.245E+01, -5.80) FECO + FECO = FE2CO + CO ( 6.840E+12, 0.000E+00, 0.50) FE + CO = FECO ( 1.640E+14, 2.636E+00, -2.10) FE + FECO = FE2 + CO ( 5.550E+12, 2.929E-02, 0.50) FE2 + FECO = FE3 + CO ( 2.680E+12, 0.000E+00, 0.50) FE3 + FECO = FE4 + CO ( 2.570E+12, 0.000E+00, 0.50) FE4 + FECO = FE5 + CO ( 2.580E+12, 0.000E+00, 0.50) FE5 + FECO = FE6 + CO ( 2.690E+12, 0.000E+00, 0.50) FE6 + FECO = FE7 + CO ( 2.780E+12, 0.000E+00, 0.50) FE2 + CO = FE2CO ( 5.300E+25, 8.899E+00, -4.90) FE2CO + CO = FE2C2O2 ( 5.000E+32, 1.064E+01, -7.40) FE2CO + FE = FE3 + CO ( 3.070E+12, 2.929E-02, 0.50) FE2 + FE2CO = FE4 + CO ( 2.940E+12, 0.000E+00, 0.50) FE2CO + FE3 = FE5 + CO ( 1.010E+13, 0.000E+00, 0.50) FE2CO + FE4 = FE6 + CO ( 1.190E+13, 0.000E+00, 0.50) FE2CO + FE5 = FE7 + CO ( 1.240E+13, 0.000E+00, 0.50) FE2CO + FECO = FE3CO + CO ( 4.190E+12, 0.000E+00, 0.50) FE2CO + FE2CO = FE4CO + CO ( 5.060E+12, 0.000E+00, 0.50) FE3 + CO = FE3CO ( 7.950E+28, 1.068E+01, -6.30) FE3CO + CO = FE3C2O2 ( 6.410E+24, 8.452E-01, -4.80) FE3CO + FE = FE4 + CO ( 2.230E+12, 0.000E+00, 0.50) FE3CO + FE2 = FE5 + CO ( 1.790E+12, 0.000E+00, 0.50) FE3CO + FE3 = FE6 + CO ( 1.450E+12, 0.000E+00, 0.50) FE3CO + FE4 = FE7 + CO ( 1.220E+12, 0.000E+00, 0.50) FE3CO + FECO = FE4CO + CO ( 3.520E+12, 0.000E+00, 0.50) FE4 + CO = FE4CO ( 1.500E+36, 1.344E+01, -8.40) FE4CO + FE = FE5 + CO ( 1.890E+12, 0.000E+00, 0.50) FE4CO + FE2 = FE6 + CO ( 1.650E+12, 0.000E+00, 0.50) FE4CO + FE3 = FE7 + CO ( 1.180E+12, 0.000E+00, 0.50) FE5 + CO = FE5CO ( 3.870E+39, 1.510E+01, -9.40) FE5CO + FE = FE6 + CO ( 1.970E+12, 0.000E+00, 0.50) FE5CO + FE2 = FE7 + CO ( 1.480E+12, 0.000E+00, 0.50) FE6 + CO = FE6CO ( 1.450E+33, 8.468E+00, -7.20) FE6CO + FE = FE7 + CO ( 1.940E+12, 0.000E+00, 0.50) FE7 + CO = FE7CO ( 5.100E+21, 0.000E+00, -4.00) FE + FE + M = FE2 + M ( 7.890E+17, 6.192E-02, -0.52) FE + FE2 = FE3 ( 4.600E+23, 7.184E+00, -4.10) FE + FE3 = FE4 ( 1.940E+30, 1.213E+01, -6.20) FE + FE4 = FE5 ( 1.580E+38, 2.028E+01, -8.60) FE + FE5 = FE6 ( 2.810E+40, 2.496E+01, -8.80) FE + FE6 = FE7 ( 1.490E+34, 2.095E+01, -6.60) FE2 + FE2 = FE4 ( 1.090E+28, 1.177E+01, -5.00) FE2 + FE2 = FE + FE3 ( 3.410E+12, 8.368E-03, 0.50) FE2 + FE3 = FE5 ( 4.710E+33, 1.573E+01, -7.10) FE2 + FE3 = FE + FE4 ( 6.910E+12, 4.058E-01, 0.40) FE2 + FE4 = FE6 ( 4.720E+37, 2.147E+01, -8.10) FE2 + FE4 = FE3 + FE3 ( 4.650E+20, 3.243E+01, -1.80) FE2 + FE4 = FE + FE5 ( 1.000E+13, 6.067E-01, 0.30) FE2 + FE5 = FE7 ( 2.430E+27, 1.562E+01, -4.70) FE2 + FE5 = FE + FE6 ( 3.450E+12, 2.469E-01, 0.50) FE2 + FE5 = FE3 + FE4 ( 7.790E+25, 6.445E+01, -3.10) FE3 + FE3 = FE6 ( 5.270E+38, 1.987E+01, -8.80) FE3 + FE3 = FE + FE5 ( 6.630E+15, 3.264E+00, -0.70) FE3 + FE4 = FE7 ( 8.840E+37, 2.318E+01, -8.10) FE3 + FE4 = FE + FE6 ( 8.980E+14, 2.732E+00, -0.40) C----- CARBON CLUSTER MECHANISM ----------------------------------------------C C + C => C2 (4.500E+11, 0.0, 0.5) C2 + C => C3 (4.500E+11, 0.0, 0.5) C3 + C => C4 (4.500E+11, 0.0, 0.5) C4 + C => C5 (4.500E+11, 0.0, 0.5) C5 + C => C6 (4.500E+11, 0.0, 0.5) C6 + C => C7 (4.500E+11, 0.0, 0.5) C7 + C => C8 (4.500E+11, 0.0, 0.5) C8 + C => C9 (4.500E+11, 0.0, 0.5) C9 + C => C10 (4.500E+11, 0.0, 0.5) C-----------------------------------------------------------------------------C C2 + M => C + C + M (1.200E+12, 133.9, -1.0) C2 => C + C (2.900E+15, 620.1, 0.0) C3 + M => C2 + C + M (1.200E+12, 184.2, -1.0) C3 => C2 + C (1.900E+16, 737.7, 0.0) C4 => C2 + C2 (3.600E+16, 578.2, 0.0) C4 => C3 + C (5.600E+15, 460.1, 0.0) C5 => C4 + C (1.100E+16, 700.0, 0.0) C5 => C3 + C2 (2.200E+16, 540.5, 0.0) C6 => C5 + C (1.100E+17, 507.9, 0.0) C6 => C4 + C2 (4.200E+17, 588.2, 0.0) C6 => C3 + C3 (1.200E+17, 310.7, 0.0) C7 => C6 + C (1.100E+17, 648.9, 0.0) C7 => C5 + C2 (4.000E+18, 536.7, 0.0) C7 => C4 + C3 (2.400E+18, 499.0, 0.0) C8 => C7 + C (1.100E+17, 531.3, 0.0) C8 => C6 + C2 (3.900E+18, 560.2, 0.0) C8 => C5 + C3 (2.200E+19, 330.3, 0.0) C8 => C4 + C4 (4.500E+19, 570.2, 0.0) C9 => C8 + C (1.100E+17, 646.0, 0.0) C9 => C7 + C2 (3.900E+18, 557.3, 0.0) C9 => C6 + C3 (2.200E+19, 468.5, 0.0) C9 => C5 + C4 (4.300E+20, 515.8, 0.0) C10 => C9 + C (1.100E+17, 778.3, 0.0) C10 => C8 + C2 (3.900E+18, 804.3, 0.0) C10 => C7 + C3 (2.200E+19, 597.9, 0.0) C10 => C6 + C4 (4.300E+20, 786.3, 0.0) C10 => C5 + C5 (4.000E+18, 594.1, 0.0) C-----------------------------------------------------------------------------C C2 + C2 => C3 + C (2.500E+14, 74.9, 0.0) C2 + C3 => C4 + C (2.500E+14, 74.9, 0.0) C2 + C4 => C5 + C (4.500E+12, 0.00, 0.5) C2 + C5 => C6 + C (4.500E+12, 0.00, 0.5) C2 + C6 => C7 + C (4.500E+12, 0.00, 0.5) C2 + C7 => C8 + C (4.500E+12, 0.00, 0.5) C2 + C8 => C9 + C (4.500E+12, 0.00, 0.5) C2 + C9 => C10 + C (4.500E+12, 0.00, 0.5) C3 + C3 => C5 + C (4.500E+12, 0.00, 0.5) C3 + C4 => C6 + C (4.500E+12, 0.00, 0.5) C3 + C5 => C7 + C (4.500E+12, 0.00, 0.5) C3 + C6 => C8 + C (4.500E+12, 0.00, 0.5) C3 + C7 => C9 + C (4.500E+12, 0.00, 0.5) C3 + C8 => C10 + C (4.500E+12, 0.00, 0.5) C4 + C4 => C7 + C (4.500E+12, 0.00, 0.5) C4 + C5 => C8 + C (4.500E+12, 0.00, 0.5) C4 + C6 => C9 + C (4.500E+12, 0.00, 0.5) C4 + C7 => C10 + C (4.500E+12, 0.00, 0.5) C5 + C5 => C9 + C (4.500E+12, 0.00, 0.5) C5 + C6 => C10 + C (4.500E+12, 0.00, 0.5) C-----------------------------------------------------------------------------C C-------Tereza add reactions-CH3-CH2-CH---------------------------------------C C----2015----duplicated---CH3 + M = CH2 + H + M (2.000E+16, 382.6, 0.0) C----2015----duplicated---CH3 + M = CH + H2 + M (1.000E+16, 356.9, 0.0) C----2015----duplicated---CH3 + OH = CH2O + H2 (3.160E+12, 45.25, -0.53) C----2015----duplicated---CH3 + OH = CH3O + H (5.750E+12, 58.31, -0.23) C----2015----duplicated---CH3 + OH = CH2OH + H (2.630E+19, 33.78, -1.80) C----2015----duplicated---CH3 + H = CH2 + H2 (6.030E+13, 63.21, 0.0) C----2015----duplicated---CH2 + M = CH + H + M (5.620E+15, 375.2, 0.0) CH2 + M = C + H2 + M (1.580E+14, 267.9, 0.0) CH2 + CH2 = C2H2 + H + H (2.000E+14, 46.0, 0.0) CH2 + CH2 = C2H3 + H (2.000E+13, 0.0, 0.0) CH2 + O2 = CH2O + O (4.000E+10, 0.0, 0.0) CH2 + O = CH + OH (3.160E+14, 49.9, 0.0) CH2 + O = CO + H2 (1.000E+13, 0.0, 0.0) CH2 + O = CO + H + H (6.310E+13, 0.0, 0.0) C----2015----duplicated---CH2 + H = CH + H2 (7.940E+12, 0.0, 0.0) CH + M = C + H + M (3.160E+14, 301.4, 0.0) C----electrons----CH + O2 = CO + OH (5.010E+13, 0.0, 0.0) CH + O2 = CO + OH (5.010E+13, 0.0, 0.0) CH + O2 = CO2 + H (2.000E+13, 0.0, 0.0) C----2015----duplicated---C2H + O2 = HCCO + O (6.030E+11, 0.0, 0.0) C2H + O2 = CO + CO + H (1.820E+13, 0.0, 0.0) C-----------------------------------------------------------------------------C C----C2H4(+M)=C2H2+H2(+M) 8.00E+12 0.44 88770.0 ! fr97 C---- LOW /7.0E+50 -9.31 99860./ ! fr97 C---- TROE/ 0.7345 180. 1035. 5417./ ! fr97 C2H4 + C2H4 = C2H5 + C2H3 (5.01E+14, 270.8, 0.0) C2H4 + HO2 = CH3CHO + OH (6.03E+09, 33.28, 0.0) C----C2H4 + HO2 = C2H3 + H2O2 7.10E+11 .00 17110.0 C2H4 + O = CH3CO + H (3.50E+13, 11.85, 0.0) C----2015----duplicated---C2H4 + O = CH2CHO + H (6.80E+11, 2.93, 0.0) C2H4 + O = CH2CO + H2 (6.76E+05, 0.75, 1.88) C----C2H3 + H2 = C2H4 + H 9.45E+03 2.56 5025.0 C2H2 + O2 = CH2 + CO2 (4.60E+15, 188.37, -0.54) C----C2H2 + OH = C2H + H2O (3.37E+07, 58.6, 2.00) C----C2H2 + OH = CH3 + CO (4.83E-04, -8.37, 4.00) C----C2H2 + O = CH2 + CO (2.08E+14, 41.44, 0.0) C----C2H2 + O = HCCO + H (5.20E+14, 44.79, 0.0) C----C2H2 + H = C2H + H2 6.03E+13 .00 27820.0 C-----------------------------------------------------------------------------C C----N-Hexane Reactions----17.07.2015-----------------------------------------C C-----------------------------------------------------------------------------C C-----------------------------------------------------------------------------C C-----------------------------------------------------------------------------C C----! Reactions of NC6H14 (N-C6H14) C-----------------------------------------------------------------------------C C-----------------------------------------------------------------------------C C-----------------------------------------------------------------------------C C----PXC6H13+HCO = NC6H14+CO 9.00E+13 0.00 0.0 ! =(nC3H7+HCO) C--------06.11.2015----C6H13-1 + HCO = N-C6H14 + CO (9.00E+13, 0.0, 0.00) C----SXC6H13+H(+M) = NC6H14(+M) 2.40E+13 0.00 0.0 ! =(iC3H7+H) C---- LOW / 1.70E+58 -12.08 11263.7 / C---- TROE / 0.649 1213.1 1213.1 13369.7 / C--------06.11.2015----C6H13-2 + H (+ M) = N-C6H14 (+ M) (2.40E+13, 0.0, 0.00) C--------06.11.2015---- LOW (1.70E+58, 47.15, -12.08) C--------06.11.2015---- TROE (0.649, 1213.1, 1213.1, 13369.7) C----SXC6H13+HCO = NC6H14+CO 1.20E+14 0.00 0.0 ! =(iC3H7+HCO) C--------06.11.2015----C6H13-2 + HCO = N-C6H14 + CO (1.20E+14, 0.0, 0.00) C-----------------------------------------------------------------------------C C-----------------------------------------------------------------------------C C-----------------------------------------------------------------------------C C----PXC5H11+CH3 = NC6H14 1.93E+14 -0.32 0.0 ! =(CH3+C2H5) C5H11-1 + CH3 = N-C6H14 (1.93E+14, 0.0, -0.32) C----pC4H9+C2H5 = NC6H14 1.88E+14 -0.50 0.0 ! =(C2H5+C2H5) pC4H9 + C2H5 = N-C6H14 (1.88E+14, 0.0, -0.50) C----nC3H7+nC3H7 = NC6H14 1.88E+14 -0.50 0.0 ! =(C2H5+C2H5) nC3H7 + nC3H7 = N-C6H14 (1.88E+14, 0.0, -0.50) C----NC6H14+OH = PXC6H13+H2O 2.73E+07 1.81 868.3 ! 09SI/MI N-C6H14 + OH = C6H13-1 + H2O (2.73E+07, 3.635, 1.81) C----NC6H14+OH = SXC6H13+H2O 1.41E+10 0.94 504.7 ! 09SI/MI N-C6H14 + OH = C6H13-2 + H2O (1.41E+10, 2.113, 0.94) C----NC6H14+OH = S2XC6H13+H2O 1.14E+07 1.81 -1015.4 ! 09SI/MI N-C6H14 + OH = C6H13-3 + H2O (1.14E+07, -4.25, 1.81) C----NC6H14+O2 = PXC6H13+HO2 4.00E+13 0.00 50930.0 ! =(C3H8+O2) N-C6H14 + O2 = C6H13-1 + HO2 (4.00E+13, 213.192, 0.00) C----NC6H14+O2 = SXC6H13+HO2 8.00E+13 0.00 47590.0 ! =(C3H8+O2)*2 N-C6H14 + O2 = C6H13-2 + HO2 (8.00E+13, 199.21, 0.00) C----NC6H14+O2 = S2XC6H13+HO2 8.00E+13 0.00 47590.0 ! =(C3H8+O2)*2 EDames N-C6H14 + O2 = C6H13-3 + HO2 (8.00E+13, 199.21, 0.00) C----NC6H14+HO2 = PXC6H13+H2O2 6.11E+04 2.65 17496.0 ! = C3H8+HO2) HW2010 EVAL. N-C6H14 + HO2 = C6H13-1 + H2O2 (6.11E+04, 73.24, 2.65) C----NC6H14+HO2 = SXC6H13+H2O2 1.42E+04 2.77 14913.0 ! = (C3H8+HO2)*2 N-C6H14 + HO2 = C6H13-2 + H2O2 (1.42E+04, 62.43, 2.77) C----NC6H14+HO2 = S2XC6H13+H2O2 1.42E+04 2.77 14913.0 ! =(C3H8+HO2)*2 EDames N-C6H14 + HO2 = C6H13-3 + H2O2 (1.42E+04, 62.43, 2.77) C----NC6H14+H = PXC6H13+H2 6.45E-02 4.70 3679 !10LV N-C6H14 + H = C6H13-1 + H2 (6.45E-02, 15.40, 4.70) C----NC6H14+H = SXC6H13+H2 6.34E-02 4.65 1340 !10LV N-C6H14 + H = C6H13-2 + H2 (6.34E-02, 5.61, 4.65) C----NC6H14+H = S2XC6H13+H2 6.34E-02 4.65 1340 !10LV N-C6H14 + H = C6H13-3 + H2 (6.34E-02, 5.61, 4.65) C----NC6H14+O = PXC6H13+OH 1.49E+00 4.17 2766 !10LV N-C6H14 + O = C6H13-1 + OH (1.49E+00, 11.58, 4.17) C----NC6H14+O = SXC6H13+OH 3.65E+01 3.75 825 !10LV N-C6H14 + O = C6H13-2 + OH (3.65E+01, 3.45, 3.75) C----NC6H14+O = S2XC6H13+OH 3.65E+01 3.75 825 !10LV N-C6H14 + O = C6H13-3 + OH (3.65E+01, 3.45, 3.75) C----NC6H14+CH3 = PXC6H13+CH4 5.16E-08 6.08 6223 !10LV N-C6H14 + CH3 = C6H13-1 + CH4 (5.16E-08, 26.05, 6.08) C----NC6H14+CH3 = SXC6H13+CH4 2.82E-07 5.89 4768 !10LV N-C6H14 + CH3 = C6H13-2 + CH4 (2.82E-07, 19.96, 5.89) C----NC6H14+CH3 = S2XC6H13+CH4 2.82E-07 5.89 4768 !10LV N-C6H14 + CH3 = C6H13-3 + CH4 (2.82E-07, 19.96, 5.89) C-----------------------------------------------------------------------------C C-----------------------------------------------------------------------------C C-----------------------------------------------------------------------------C C----! Reactions of PXC6H13 (C6H13-1) C----! C----! Beta-scission Reactions of hexyl radicals C----PXC6H13(+M) = C2H4+pC4H9(+M) 1.02E+12 0.30 27273.6 ! 07TSA !B C---- LOW / 7.10E-35 15.411 -600.0 / C---- TROE / -5.91 333.0 28.0 50000.0 / C6H13-1 (+ M) = C2H4 + pC4H9 (+ M) (1.02E+12, 114.16, 0.30) LOW (7.10E-35, -2.51, 15.411) TROE (-5.91, 333.0, 28.0, 50000.0) C---- SXC6H13(+M) = C3H6+nC3H7(+M) 4.47E+11 0.57 28044.5 ! 07TSA !B C---- LOW / 3.70E-33 14.91 -600.0 / C---- TROE / -6.53 333.0 28.0 50000.0 / C---- H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ C6H13-2 (+ M) = C3H6 + nC3H7 (+ M) (4.47E+11, 117.40, 0.57) LOW (3.70E-33, -2.51, 14.91) TROE (-6.53, 333.0, 28.0, 50000.0) C-------------------------------------------------------------------------------------------C C---- S2XC6H13(+M) = C2H5+C4H81(+M) 3.55E+12 0.29 28296.9 ! 07TSA !B C---- LOW / 4.50E-26 13.09 -600.5 / C---- TROE / -0.74 308.0 28.0 50000.0 / C---- H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ C6H13-3 (+ M) = C2H5 + C4H81 (+ M) (3.55E+12, 118.45, 0.29) LOW (4.50E-26, -2.51, 13.09) TROE (-0.74, 308.0, 28.0, 50000.0) C--------------------------------------------------------------------------------------------C C---- S2XC6H13(+M) = C5H10+CH3(+M) 8.13E+10 0.78 29648.0 ! 07TSA !B C---- LOW / 4.00E-39 16.782 -600.4 / C---- TROE / -7.03 314.0 28.0 50000.0 / C---- H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ C6H13-3 (+ M) = C5H10-1 + CH3 (+ M) (8.13E+10, 124.11, 0.78) LOW (4.00E-39, -2.51, 16.782) TROE (-7.03, 314.0, 28.0, 50000.0) C---------------------------------------------------------------------------------------------C C----PXC6H13+H = pC4H9+C2H5 3.70E+24 -2.92 12505.0 ! =(nC3H7+H) 1 atm C6H13-1 + H = pC4H9 + C2H5 (3.70E+24, 52.35, -2.92) C----PXC6H13+H = C6H12+H2 1.80E+12 0.00 0.0 ! =(nC3H7+H) C6H13-1 + H = C6H12-1 + H2 (1.80E+12, 0.0, 0.00) C----PXC6H13+O = PXC5H11+CH2O 9.60E+13 0.00 0.0 ! =(nC3H7+O) C6H13-1 + O = C5H11-1 + CH2O (9.60E+13, 0.0, 0.00) C----PXC6H13+OH = C6H12+H2O 2.40E+13 0.00 0.0 ! =(nC3H7+OH) C6H13-1 + OH = C6H12-1 + H2O (2.40E+13, 0.0, 0.00) C----PXC6H13+O2 = C6H12+HO2 9.00E+10 0.00 0.0 ! =(nC3H7+O2) C6H13-1 + O2 = C6H12-1 + HO2 (9.00E+10, 0.0, 0.00) C----PXC6H13+HO2 = PXC5H11+OH+CH2O 2.40E+13 0.00 0.0 ! =(nC3H7+HO2) C6H13-1 + HO2 = C5H11-1 + OH + CH2O (2.40E+13, 0.0, 0.00) C----PXC6H13+HCO = NC6H14+CO 9.00E+13 0.00 0.0 ! =(nC3H7+HCO) C6H13-1 + HCO = N-C6H14 + CO (9.00E+10, 0.0, 0.00) C----PXC6H13+CH3 = C6H12+CH4 1.10E+13 0.00 0.0 ! =(nC3H7+CH3) C6H13-1 + CH3 = C6H12-1 + CH4 (1.10E+13, 0.0, 0.00) C-----------------------------------------------------------------------------C C-----------------------------------------------------------------------------C C-----------------------------------------------------------------------------C C----! Reactions of SXC6H13 C----! C----! C3H6+nC3H7 = SXC6H13 C-----------------------------------------------------------------------------C C----SXC6H13(+M) = C3H6+nC3H7(+M) 4.47E+11 0.57 28044.5 ! 07TSA !B C---- LOW / 3.70E-33 14.91 -600.0 / C---- TROE / -6.53 333.0 28.0 50000.0 / C----06.11.2015----C6H13-2 (+ M) = C3H6 + nC3H7 (+ M) (4.47E+11, 117.39, 0.57) C----06.11.2015---- LOW (3.70E-33, -2.51, 14.91) C----06.11.2015---- TROE (-6.53, 333.0, 28.0, 50000.0) C----SXC6H13+H(+M) = NC6H14(+M) 2.40E+13 0.00 0.0 ! =(iC3H7+H) C---- LOW / 1.70E+58 -12.08 11263.7 / C---- TROE / 0.649 1213.1 1213.1 13369.7 / C6H13-2 + H (+ M) = N-C6H14 (+ M) (2.40E+13, 0.0, 0.00) LOW (1.70E+58, 47.15, -12.08) TROE (0.649, 1213.1, 1213.1, 13369.7) C----SXC6H13+H = pC4H9+C2H5 1.40E+28 -3.94 15916.0 ! =(iC3H7+H) C6H13-2 + H = pC4H9 + C2H5 (1.40E+28, 66.62, -3.94) C----SXC6H13+H = C6H12+H2 3.20E+12 0.00 0.0 ! =(iC3H7+H) C6H13-2 + H = C6H12-1 + H2 (3.20E+12, 0.0, 0.00) C----SXC6H13+O = CH3CHO+pC4H9 9.60E+13 0.00 0.0 ! =(iC3H7+O) C6H13-2 + O = CH3CHO + pC4H9 (9.60E+13, 0.0, 0.00) C----SXC6H13+OH = C6H12+H2O 2.40E+13 0.00 0.0 ! =(iC3H7+OH) C6H13-2 + OH = C6H12-1 + H2O (2.40E+13, 0.0, 0.00) C----SXC6H13+O2 = C6H12+HO2 1.30E+11 0.00 0.0 ! =(iC3H7+O2) C6H13-2 + O2 = C6H12-1 + HO2 (1.30E+11, 0.0, 0.00) C----SXC6H13+HO2 = CH3CHO+pC4H9+OH 2.40E+13 0.00 0.0 ! =(iC3H7+HO2 C6H13-2 + HO2 = CH3CHO + pC4H9 + OH (2.40E+13, 0.0, 0.00) C----SXC6H13+HCO = NC6H14+CO 1.20E+14 0.00 0.0 ! =(iC3H7+HCO) C6H13-2 + HCO = N-C6H14 + CO (1.20E+11, 0.0, 0.00) C----SXC6H13+CH3 = CH4+C6H12 2.20E+14 -0.68 0.0 ! =(iC3H7+CH3) C6H13-2 + CH3 = CH4 + C6H12-1 (2.20E+14, 0.0, -0.68) C-----------------------------------------------------------------------------C C-----------------------------------------------------------------------------C C-----------------------------------------------------------------------------C C----PXC6H13(+M) = SXC6H13(+M) 1.83E+02 2.55 10960.3!BS 07TSA C---- LOW / 5.40E-26 13.087 -602.6 / C---- TROE / -25.38 215.0 28.0 5000000 / C6H13-1 (+ M) = C6H13-2 (+ M) (1.83E+02, 45.88, 2.55) LOW (5.40E-26, -2.52, 13.087) TROE (-25.38, 215.0, 28.0, 5000000) C----S2XC6H13(+M) = C2H5+C4H81(+M) 3.55E+12 0.29 28296.9 ! 07TSA !B C---- LOW / 4.50E-26 13.09 -600.5 / C---- TROE / -0.74 308.0 28.0 50000.0 / C----06.11.2015----C6H13-3 (+ M) = C2H5 + C4H81 (+ M) (3.55E+12, 118.45, 0.29) C----06.11.2015---- LOW (4.50E-26, -2.51, 13.09) C----06.11.2015---- TROE (-0.74, 308.0, 28.0, 50000.0) C----S2XC6H13(+M) = C5H10+CH3(+M) 8.13E+10 0.78 29648.0 ! 07TSA !B C---- LOW / 4.00E-39 16.782 -600.4 / C---- TROE / -7.03 314.0 28.0 50000.0 / C----06.11.2015----C6H13-3 (+ M) = C5H10-1 + CH3 (+ M) (8.13E+10, 124.11, 0.78) C----06.11.2015---- LOW (4.00E-39, -2.51, 16.782) C----06.11.2015---- TROE (-7.03, 314.0, 28.0, 50000.0) C----S2XC6H13+O2 = C6H12+HO2 1.30E+11 0.00 0.0 ! =(iC3H7+O2) C6H13-3 + O2 = C6H12-1 + HO2 (1.30E+11, 0.0, 0.00) C----PXC6H13(+M) = S2XC6H13(+M) 6.98E+00 3.20 16557.7!BS 07TSA C---- LOW / 2.00E-26 12.833 -600.7 / C---- TROE / -10.14 307.0 28.0 5000000 / C6H13-1 (+ M) = C6H13-3 (+ M) (6.98E+00, 69.31, 3.2) LOW (2.00E-26, -2.51, 12.833) TROE (-10.14, 307.0, 28.0, 5000000) C------------------------------------------------------------------------------------------------C C----! C----! Reactions of C6H12 (C6H12-1) C----! C----REACTIONS C6H12-1------------------------------------C C----C6H12 = aC3H5+nC3H7 1.07E+23 -2.03 74958.0 C6H12-1 = aC3H5 + nC3H7 (1.07E+23, 313.77, -2.03) C----C6H12 = C3H6+C3H6 7.08E+06 1.65 53752.0 C6H12-1 = C3H6 + C3H6 (7.08E+06, 225.0, 1.65) C----C6H12+H = C2H4+pC4H9 8.00E+21 -2.39 11180.0 C6H12-1 + H = C2H4 + pC4H9 (8.00E+21, 46.8, -2.39) C----C6H12+H = C3H6+nC3H7 1.60E+22 -2.39 11180.0 C6H12-1 + H = C3H6 + nC3H7 (1.60E+22, 46.8, -2.39) C----C6H12+H = PXC6H11+H2 3.23E-02 4.700 3679.00 C6H12-1 + H = C6H11-1 + H2 (3.23E-02, 15.4, 4.70) C---- C6H12+H = SXC6H11+H2 3.17E-02 4.65 1340.00 C6H12-1 + H = C6H11-2 + H2 (3.17E-02, 5.609, 4.65) C---- C6H12+H = S2XC6H11+H2 3.17E-02 4.65 1340.00 C6H12-1 + H = C6H11-3 + H2 (3.17E-02, 5.609, 4.65) C---- C6H12+H = SAXC6H11+H2 5.40E+04 2.50 -1900.0 C6H12-1 + H = C6H11-4 + H2 (5.40E+04, -7.95, 2.50) C---- C6H12+O = PXC5H11+HCO 3.30E+08 1.45 -402.0 !=(C4H81+O) C6H12-1 + O = C5H11-1 + HCO (3.30E+08, -1.68, 1.45) C---- C6H12+O = PXC6H11+OH 7.45E-01 4.17 2766.00 ! 10LV C6H12-1 + O = C6H11-1 + OH (7.45E-01, 11.58, 4.17) C---- C6H12+OH = PXC6H11+H2O 7.00E+02 2.66 527.0 !=(C3H8+OH) C6H12-1 + OH = C6H11-1 + H2O (7.00E+02, 2.21, 2.66) C---- C6H12+O2 = PXC6H11+HO2 2.00E+13 0.00 50930.0 !=(C3H8+O2) C6H12-1 + O2 = C6H11-1 + HO2 (2.00E+13, 213.20, 0.00) C---- C6H12+HO2 = PXC6H11+H2O2 1.00E+12 0.00 14340.0 !=(C4H81+HO2) C6H12-1 + HO2 = C6H11-1 + H2O2 (1.00E+12, 60.03, 0.00) C---- C6H12+CH3 = PXC6H11+CH4 2.58E-08 6.080 6223.00 ! 10LV C6H12-1 + CH3 = C6H11-1 + CH4 (2.58E-08, 26.05, 6.080) C-------------------------------------------------------------------------------------C C-------------------------------------------------------------------------------------C C-------------------------------------------------------------------------------------C C----! Reactions of PXC6H13 C----! C----! Beta-scission Reactions of hexyl radicals C---- PXC6H13(+M) = C2H4+pC4H9(+M) 1.02E+12 0.30 27273.6 ! 07TSA !B C---- LOW / 7.10E-35 15.411 -600.0 / C---- TROE / -5.91 333.0 28.0 50000.0 / C---- H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ C--------------------------------------------------------------------------------------C C----06.11.2015----C6H13-1 (+ M) = C2H4 + pC4H9 (+ M) (1.02E+12, 114.17, 0.30) C----06.11.2015---- LOW (7.10E-35, -2.51, 15.411) C----06.11.2015---- TROE (-5.91, 333.0, 28.0, 50000.0) C--------------------------------------------------------------------------------------C C---- SXC6H13(+M) = C3H6+nC3H7(+M) 4.47E+11 0.57 28044.5 ! 07TSA !B C---- LOW / 3.70E-33 14.91 -600.0 / C---- TROE / -6.53 333.0 28.0 50000.0 / C---- H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ C---------------------------------------------------------------------------------------C C----06.11.2015----C6H13-2 (+ M) = C3H6 + nC3H7 (+ M) (4.47E+11, 117.39, 0.57) C----06.11.2015---- LOW (3.70E-33, -2.51, 14.91) C----06.11.2015---- TROE (-6.53, 333.0, 28.0, 50000.0) C---------------------------------------------------------------------------------------C C---- S2XC6H13(+M) = C2H5+C4H81(+M) 3.55E+12 0.29 28296.9 ! 07TSA !B C---- LOW / 4.50E-26 13.09 -600.5 / C---- TROE / -0.74 308.0 28.0 50000.0 / C---- H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ C---------------------------------------------------------------------------------------C C----06.11.2015----C6H13-3 (+ M) = C2H5 + C4H81 (+ M) (3.55E+12, 118.45, 0.29) C----06.11.2015---- LOW (4.50E-26, -2.51, 13.09) C----06.11.2015---- TROE (-0.74, 308.0, 28.0, 50000.0) C---------------------------------------------------------------------------------------C C---- S2XC6H13(+M) = C5H10+CH3(+M) 8.13E+10 0.78 29648.0 ! 07TSA !B C---- LOW / 4.00E-39 16.782 -600.4 / C---- TROE / -7.03 314.0 28.0 50000.0 / C---- H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ C---------------------------------------------------------------------------------------C C----06.11.2015----C6H13-3 (+ M) = C5H10-1 + CH3 (+ M) (8.13E+10, 124.11, 0.78) C----06.11.2015---- LOW (4.00E-39, -2.51, 16.782) C----06.11.2015---- TROE (-7.03, 314.0, 28.0, 50000.0) C---------------------------------------------------------------------------------------C C----!PXC6H13+H = pC4H9+C2H5 3.40E+18 -1.33 5386.0 ! =(nC3H7+H) 0.1 atm C---- PXC6H13+H = pC4H9+C2H5 3.70E+24 -2.92 12505.0 ! =(nC3H7+H) 1 atm C----06.11.2015----C6H13-1 + H = pC4H9 + C2H5 (3.70E+24, 52.35, -2.92) C----!PXC6H13+H = pC4H9+C2H5 3.10E+27 -3.59 19059.0 ! =(nC3H7+H) 10 atm C---- PXC6H13+H = C6H12+H2 1.80E+12 0.00 0.0 ! =(nC3H7+H) C----06.11.2015----C6H13-1 + H = C6H12-1 + H2 (1.80E+12, 0.00, 0.0) C---- PXC6H13+O = PXC5H11+CH2O 9.60E+13 0.00 0.0 ! =(nC3H7+O) C----06.11.2015----C6H13-1 + O = C5H11-1 + CH2O (9.60E+13, 0.00, 0.0) C---- PXC6H13+OH = C6H12+H2O 2.40E+13 0.00 0.0 ! =(nC3H7+OH) C----06.11.2015----C6H13-1 + OH = C6H12-1 + H2O (2.40E+13, 0.00, 0.0) C---- PXC6H13+O2 = C6H12+HO2 9.00E+10 0.00 0.0 ! =(nC3H7+O2) C----06.11.2015----C6H13-1 + O2 = C6H12-1 + HO2 (9.00E+10, 0.00, 0.0) C---- PXC6H13+HO2 = PXC5H11+OH+CH2O 2.40E+13 0.00 0.0 ! =(nC3H7+HO2) C----06.11.2015----C6H13-1 + HO2 = C5H11-1 + OH + CH2O (2.40E+13, 0.00, 0.0) C---- PXC6H13+HCO = NC6H14+CO 9.00E+13 0.00 0.0 ! =(nC3H7+HCO) C----06.11.2015----C6H13-1 + HCO = N-C6H14 + CO (9.00E+13, 0.00, 0.0) C---- PXC6H13+CH3 = C6H12+CH4 1.10E+13 0.00 0.0 ! =(nC3H7+CH3) C----06.11.2015----C6H13-1 + CH3 = C6H12-1 + CH4 (1.10E+13, 0.00, 0.0) C---------------------------------------------------------------------------------------------C C---------------------------------------------------------------------------------------------C C---------------------------------------------------------------------------------------------C C----! Reactions of 1-hexen-X-yl radicals PXC6H11 (C6H11-1) C---------------------------------------------------------------------------------------------C C----!PXC6H11 = C6H10-13+H 1.85E+48 -10.50 51770.0 !=(C4H7) 10 atm C---- PXC6H11 = C6H10-13+H 2.48E+53 -12.30 52000.0 !=(C4H7) 1 atm C6H11-1 = C6H10-13 + H (2.48E+53, 217.67, -12.30) C---- PXC6H11+H(+M) = C6H12(+M) 3.60E+13 0.00 0.0 != nC3H7+H C---- LOW / 3.01E+48 -9.32 5833.6 / C---- TROE / 0.498 1314.0 1314.0 50000.0 / C---- H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ C6H11-1 + H (+ M) = C6H12-1 (+ M) (3.60E+13, 0.00, 0.0) LOW (3.01E+48, 24.42, -9.32) TROE (0.498, 1314.0, 1314.0, 50000.0) C---------------------------------------------------------------------------------------------C C---- PXC6H11+H = CH3+PXC5H9 2.00E+21 -2.00 11000.0 !=(C4H7+H) C6H11-1 + H = CH3 + C5H9 (2.00E+21, 46.05, -2.00) C---- PXC6H11+H = C6H10-13+H2 1.80E+12 0.00 0.0 != nC3H7+H C6H11-1 + H = C6H10-13 + H2 (1.80E+12, 0.00, 0.0) C---- PXC6H11+O2 = C6H10-13+HO2 1.00E+11 0.00 0.0 !=(C4H7+O2) C6H11-1 + O2 = C6H10-13 + HO2 (1.00E+11, 0.00, 0.0) C---- PXC6H11+HO2 = CH2O+OH+PXC5H9 2.40E+13 0.00 0.0 != nC3H7+HO2 C6H11-1 + HO2 = CH2O + OH + C5H9 (2.40E+13, 0.00, 0.0) C---- PXC6H11+HCO = C6H12+CO 6.00E+13 0.00 0.0 != nC3H7+HCO C6H11-1 + HCO = C6H12-1 + CO (6.00E+13, 0.00, 0.0) C---- PXC6H11+CH3 = C6H10-13+CH4 1.10E+13 0.00 0.0 != nC3H7+CH3 C6H11-1 + CH3 = C6H10-13 + CH4 (1.10E+13, 0.00, 0.0) C---------------------------------------------------------------------------------------------C C---------------------------------------------------------------------------------------------C C---------------------------------------------------------------------------------------------C C----! C----! Reactions of NC5H12 C----! C---- pC4H9+CH3 = NC5H12 1.93E+14 -0.32 0.0 ! =(CH3+C2H5) pC4H9 + CH3 = NC5H12 (1.93E+14, 0.0, -0.32) C---- nC3H7+C2H5 = NC5H12 1.88E+14 -0.50 0.0 ! =(C2H5+C2H5) nC3H7 + C2H5 = NC5H12 (1.88E+14, 0.0, -0.50) C---- NC5H12+OH = PXC5H11+H2O 2.73E+07 1.81 868.3 ! 09SI/MI NC5H12 + OH = C5H11-1 + H2O (2.73E+07, 3.63, 1.81) C---- NC5H12+OH = SXC5H11+H2O 1.41E+10 0.94 504.7 ! 09SI/MI NC5H12 + OH = C5H11-2 + H2O (1.41E+10, 2.11, 0.94) C---- NC5H12+OH = S2XC5H11+H2O 5.72E+06 1.81 -1015.4 ! 09SI/MI NC5H12 + OH = C5H11-3 + H2O (5.72E+06, -4.25, 1.81) C---- NC5H12+O2 = PXC5H11+HO2 4.00E+13 0.00 50930.0 ! =(C3H8+O2) NC5H12 + O2 = C5H11-1 + HO2 (4.00E+13, 213.19, 0.00) C---- NC5H12+O2 = SXC5H11+HO2 8.00E+13 0.00 47590.0 ! =(C3H8+O2)*2 NC5H12 + O2 = C5H11-2 + HO2 (8.00E+13, 199.21, 0.00) C---- NC5H12+O2 = S2XC5H11+HO2 4.00E+13 0.00 47590.0 ! =(C3H8+O2) EDames NC5H12 + O2 = C5H11-3 + HO2 (4.00E+13, 199.21, 0.00) C---- NC5H12+HO2 = PXC5H11+H2O2 6.11E+04 2.65 17496.0 ! = C3H8+HO2) HW2010 EVAL. NC5H12 + HO2 = C5H11-1 + H2O2 (6.11E+04, 73.24, 2.65) C---- NC5H12+HO2 = SXC5H11+H2O2 1.42E+04 2.77 14913.0 ! =(C3H8+HO2)*2 NC5H12 + HO2 = C5H11-2 + H2O2 (1.42E+04, 62.43, 2.77) C---- NC5H12+HO2 = S2XC5H11+H2O2 7.13E+03 2.77 14913.0 ! =(C3H8+HO2) EDames NC5H12 + HO2 = C5H11-3 + H2O2 (7.13E+03, 62.43, 2.77) C---- NC5H12+H = PXC5H11+H2 6.45E-02 4.70 3679 !10LV NC5H12 + H = C5H11-1 + H2 (6.45E-02, 15.40, 4.70) C---- NC5H12+H = SXC5H11+H2 6.34E-02 4.65 1340 !10LV NC5H12 + H = C5H11-2 + H2 (6.34E-02, 5.61, 4.65) C---- NC5H12+H = S2XC5H11+H2 3.17E-02 4.65 1340 !10LV NC5H12 + H = C5H11-3 + H2 (3.17E-02, 5.61, 4.65) C---- NC5H12+O = PXC5H11+OH 1.49E+00 4.17 2766 !10LV NC5H12 + O = C5H11-1 + OH (1.49E+00, 11.58, 4.17) C---- NC5H12+O = SXC5H11+OH 3.65E+01 3.75 825 !10LV NC5H12 + O = C5H11-2 + OH (3.65E+01, 3.45, 3.75) C---- NC5H12+O = S2XC5H11+OH 1.82E+01 3.75 825 !10LV NC5H12 + O = C5H11-3 + OH (1.82E+01, 3.45, 3.75) C---- NC5H12+CH3 = PXC5H11+CH4 5.16E-08 6.08 6223 !10LV NC5H12 + CH3 = C5H11-1 + CH4 (5.16E-08, 26.05, 6.08) C---- NC5H12+CH3 = SXC5H11+CH4 2.82E-07 5.89 4768 !10LV NC5H12 + CH3 = C5H11-2 + CH4 (2.82E-07, 19.96, 5.89) C---- NC5H12+CH3 = S2XC5H11+CH4 1.41E-07 5.89 4768 !10LV NC5H12 + CH3 = C5H11-3 + CH4 (1.41E-07, 19.96, 5.89) C---------------------------------------------------------------------------------------------C C---------------------------------------------------------------------------------------------C C---------------------------------------------------------------------------------------------C C----! Reactions of SXC5H11 (C5H11-2) C----! C3H6+C2H5 = SXC5H11 3.00E+11 0.00 7300.0 ! =(C2H4+C2H5)*2 !BS C----! C---- SXC5H11+H(+M) = NC5H12(+M) 2.40E+13 0.00 0.0 ! =(iC3H7+H) C---- LOW / 1.70E+58 -12.08 11263.7 / C---- TROE / 0.649 1213.1 1213.1 13369.7 / C---- H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ C------------------------------------------------------------------------------------------C C5H11-2 + H (+ M) = NC5H12 (+ M) (2.40E+13, 0.00, 0.0) LOW (1.70E+58, 47.15, -12.08) TROE (0.649, 1213.1, 1213.1, 13369.7) C------------------------------------------------------------------------------------------C C----!SXC5H11+H = nC3H7+C2H5 5.90E+23 -2.81 10009.0 ! =(iC3H7+H) C---- SXC5H11+H = nC3H7+C2H5 1.40E+28 -3.94 15916.0 ! =(iC3H7+H) C5H11-2 + H = nC3H7 + C2H5 (1.40E+28, 66.62, -3.94) C----!SXC5H11+H = nC3H7+C2H5 4.00E+24 -2.83 17542.0 ! =(iC3H7+H) C---- SXC5H11+H = C5H10+H2 3.20E+12 0.00 0.0 ! =(iC3H7+H) C5H11-2 + H = C5H10-1 + H2 (3.20E+12, 0.00, 0.0) C---- SXC5H11+O = CH3CHO+nC3H7 9.60E+13 0.00 0.0 ! =(iC3H7+O) C5H11-2 + O = CH3CHO + nC3H7 (9.60E+13, 0.00, 0.0) C---- SXC5H11+OH = C5H10+H2O 2.40E+13 0.00 0.0 ! =(iC3H7+OH) C5H11-2 + OH = C5H10-1 + H2O (2.40E+13, 0.00, 0.0) C---- SXC5H11+O2 = C5H10+HO2 1.30E+11 0.00 0.0 ! =(iC3H7+O2) C5H11-2 + O2 = C5H10-1 + HO2 (1.30E+11, 0.00, 0.0) C---- SXC5H11+HO2 = CH3CHO+nC3H7+OH 2.40E+13 0.00 0.0 ! =(iC3H7+HO2) C5H11-2 + HO2 = CH3CHO + nC3H7 + OH (2.40E+13, 0.00, 0.0) C---- SXC5H11+HCO = NC5H12+CO 1.20E+14 0.00 0.0 ! =(iC3H7+HCO) C5H11-2 + HCO = NC5H12 + CO (1.20E+14, 0.00, 0.0) C---- SXC5H11+CH3 = CH4+C5H10 2.20E+14 -0.68 0.0 ! =(iC3H7+CH3) C5H11-2 + CH3 = CH4 + C5H10-1 (2.20E+14, 0.00, -0.68) C----! C-------------------------------------------------------------------------------------------C C---- PXC5H11+H(+M) = NC5H12(+M) 3.60E+13 0.00 0.0 ! =(nC3H7+H) C---- LOW / 3.01E+48 -9.32 5833.6 / C---- TROE / 0.498 1314.0 1314.0 50000.0 / C---- H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ C--------------------------------------------------------------------------------------------C C5H11-1 + H (+ M) = NC5H12 (+ M) (3.60E+13, 0.00, 0.0) LOW (3.01E+48, 24.42, -9.32) TROE (0.498, 1314.0, 1314.0, 50000.0) C--------------------------------------------------------------------------------------------C C----!PXC5H11+H = nC3H7+C2H5 3.40E+18 -1.33 5386.0 ! =(nC3H7+H) 0.1 atm C---- PXC5H11+H = nC3H7+C2H5 3.70E+24 -2.92 12505.0 ! =(nC3H7+H) 1 atm C5H11-1 + H = nC3H7 + C2H5 (3.70E+24, 52.35, -2.92) C----!PXC5H11+H = nC3H7+C2H5 3.10E+27 -3.59 19059.0 ! =(nC3H7+H) 10 atm C---- PXC5H11+H = C5H10+H2 1.80E+12 0.00 0.0 ! =(nC3H7+H) C5H11-1 + H = C5H10-1 + H2 (1.80E+12, 0.00, 0.0) C---- PXC5H11+O = pC4H9+CH2O 9.60E+13 0.00 0.0 ! =(nC3H7+O) C5H11-1 + O = pC4H9 + CH2O (9.60E+13, 0.00, 0.0) C---- PXC5H11+OH = C5H10+H2O 2.40E+13 0.00 0.0 ! =(nC3H7+OH) C5H11-1 + OH = C5H10-1 + H2O (2.40E+13, 0.00, 0.0) C---- PXC5H11+O2 = C5H10+HO2 9.00E+10 0.00 0.0 ! =(nC3H7+O2) C5H11-1 + O2 = C5H10-1 + HO2 (9.00E+10, 0.00, 0.0) C---- PXC5H11+HCO = NC5H12+CO 9.00E+13 0.00 0.0 ! =(nC3H7+HCO) C5H11-1 + HCO = NC5H12 + CO (9.00E+13, 0.00, 0.0) C---- PXC5H11+CH3 = C5H10+CH4 1.10E+13 0.00 0.0 ! =(nC3H7+CH3) C5H11-1 + CH3 = C5H10-1 + CH4 (1.10E+13, 0.00, 0.0) C---------------------------------------------------------------------------------------------C C---------------------------------------------------------------------------------------------C C---------------------------------------------------------------------------------------------C C----! C----! Beta-scission Reactions of pentyl radicals C----! C---- PXC5H11(+M) = C2H4+nC3H7(+M) 1.00E+13 0.00 28366.4! 98TSA !BS C---- LOW / 7.10E-35 15.411 -600.0 / C---- TROE / -5.91 333.0 28.0 50000.0 / C---- H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ C----------------------------------------------------------------------------------------------C C5H11-1 (+ M) = C2H4 + nC3H7 (+ M) (1.00E+13, 118.74, 0.00) LOW (7.10E-35, -2.51, 15.411) TROE (-5.91, 333.0, 28.0, 50000.0) C----------------------------------------------------------------------------------------------C C----! C---- SXC5H11(+M) = C3H6+C2H5(+M) 8.00E+12 0.00 27392.8! 98TSA !BS C---- LOW / 3.70E-33 14.91 -600.0 / C---- TROE / -6.53 333.0 28.0 50000.0 / C---- H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ C----------------------------------------------------------------------------------------------C C5H11-2 (+ M) = C3H6 + C2H5 (+ M) (8.00E+12, 114.67, 0.00) LOW (3.70E-33, -2.51, 14.91) TROE (-6.53, 333.0, 28.0, 50000.0) C-----------------------------------------------------------------------------------------------C C----! C-----------------------------------------------------------------------------------------------C C---- S2XC5H11(+M) = C4H81+CH3(+M) 1.80E+13 0.00 29348.0! 98TSA !BS C---- LOW / 4.00E-39 16.782 -600.4 / C---- TROE / -7.03 314.0 28.0 50000.0 / C---- H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ C-----------------------------------------------------------------------------------------------C C5H11-3 (+ M) = C4H81 + CH3 (+ M) (1.80E+13, 122.85, 0.00) LOW (4.00E-39, -2.51, 16.782) TROE (-7.03, 314.0, 28.0, 50000.0) C-----------------------------------------------------------------------------------------------C C----! C----! Reactions of C5H10 (C5H10-1) C----! C---- C5H10 = C2H5+aC3H5 7.24E+22 -1.94 75470.0 ! 08/TSAwip !BS C5H10-1 = C2H5 + aC3H5 (7.24E+22, 315.92, -1.94) C---- C5H10 = C3H6+C2H4 1.62E+06 1.81 53454.0 ! 08/TSAwip !BS C5H10-1 = C3H6 + C2H4 (1.62E+06, 223.76, 1.81) C---- C5H10+H = C2H4+nC3H7 8.00E+21 -2.39 11180.0 ! =(C3H6+H) C5H10-1 + H = C2H4 + nC3H7 (8.00E+21, 46.80, -2.39) C---- C5H10+H = C3H6+C2H5 1.60E+22 -2.39 11180.0 ! Estimated C5H10-1 + H = C3H6 + C2H5 (1.60E+22, 46.80, -2.39) C---- C5H10+H = SAXC5H9+H2 5.40E+04 2.50 -1900.0 ! 05/TO-BU !BS C5H10-1 + H = C5H9-3 + H2 (5.40E+04, -7.95, 2.50) C---- C5H10+H = PXC5H9+H2 3.23E-02 4.700 3679.00 ! 10LV C5H10-1 + H = C5H9-1 + H2 (3.23E-02, 15.4, 4.700) C---- C5H10+H = SXC5H9+H2 3.17E-02 4.65 1340.00 ! 10LV C5H10-1 + H = C5H9-2 + H2 (3.17E-02, 5.61, 4.65) C---- C5H10+O = pC4H9+HCO 3.30E+08 1.45 -402.0 !=(C4H81+O) C5H10-1 + O = pC4H9 + HCO (3.30E+08, -1.68, 1.45) C---- C5H10+O = PXC5H9+OH 7.45E-01 4.17 2766.00 ! 10LV C5H10-1 + O = C5H9-1 + OH (7.45E-01, 11.58, 4.17) C---- C5H10+OH = PXC5H9+H2O 7.00E+02 2.66 527.0 !=(C3H8+OH) C5H10-1 + OH = C5H9-1 + H2O (7.00E+02, 2.21, 2.66) C---- C5H10+O2 = PXC5H9+HO2 2.00E+13 0.00 50930.0 !=(C3H8+O2) C5H10-1 + O2 = C5H9-1 + HO2 (2.00E+13, 213.19, 0.00) C---- C5H10+HO2 = PXC5H9+H2O2 1.00E+12 0.00 14340.0 !=(C4H81+HO2) C5H10-1 + HO2 = C5H9-1 + H2O2 (1.00E+12, 60.03, 0.00) C---- C5H10+CH3 = PXC5H9+CH4 2.58E-08 6.08 6223.00 ! 10LV C5H10-1 + CH3 = C5H9-1 + CH4 (2.58E-08, 26.05, 6.08) C-----------------------------------------------------------------------------------------------C C-----------------------------------------------------------------------------------------------C C-----------------------------------------------------------------------------------------------C C----! Reactions of 1-penten-X-yl radicals C----! C----PXC5H9 = C5H8-13+H 2.48E+53 -12.30 52000.0 ! =(C4H7)1 atm C5H9-1 = C5H8-13 + H (2.48E+53, 217.7, -12.30) C----PXC5H9+H(+M) = C5H10-1 (+M) 3.60E+13 0.00 0.0 ! =nC3H7+H C---- LOW / 3.01E+48 -9.32 5833.6 / C---- TROE / 0.498 1314.0 1314.0 50000.0 / C---- H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ C5H9-1 + H (+ M) = C5H10-1 (+ M) (3.60E+13, 0.00, 0.0) LOW (3.01E+48, 24.42, -9.32) TROE (0.498, 1314.0, 1314.0, 50000.0) C----PXC5H9+H = CH3+C4H7 2.00E+21 -2.00 11000.0 !Estimated C5H9-1 + H = CH3 + C4H7 (2.00E+21, 46.046, -2.00) C----PXC5H9+HO2 = CH2O+OH+C4H7 2.40E+13 0.00 0.0 != nC3H7+HO2 C5H9-1 + HO2 = CH2O + OH + C4H7 (2.40E+13, 0.0, 0.00) C----PXC5H9+HCO = C5H10+CO 6.00E+13 0.00 0.0 != nC3H7+HCO C5H9-1 + HCO = C5H10-1 + CO (6.00E+13, 0.0, 0.00) C----PXC5H9 = C2H4+aC3H5 1.04E+12 -0.37 25124.00 ! 08/TSAwip !BS C5H9-1 = C2H4 + aC3H5 (1.04E+12, 105.16, -0.37) C----cC5H9 = PXC5H9 2.15E+12 -0.30 33721.00 ! 08/TSAwip !BS cC5H9 = C5H9-1 (2.15E+12, 141.16, -0.30) C----cC5H9 = cC5H8+H 6.53E+11 -0.55 33140.00 ! 08/TSAwip !BS cC5H9 = cC5H8 + H (6.53E+11, 138.72, -0.55) C----SXC5H9 = C5H8-13+H 3.50E+08 -1.35 32487.00 ! 08/TSAwip !BS C5H9-2 = C5H8-13 + H (3.50E+08, 136.0, -1.35) C----SXC5H9 = C3H6+C2H3 7.41E+11 0.56 37213.00 ! 06/TSA !BS C5H9-2 = C3H6 + C2H3 (7.41E+11, 155.77, 0.56) C----SXC5H9 = C5H8-14+H 5.69E-09 -1.17 37097.00 ! 08/TSAwip !BS C5H9-2 = C5H8-14 + H (5.69E-09, 155.29, -1.17) C----SXC5H9 = PXCH2-3-1C4H7 5.52E+08 -1.42 14609.00 ! 08/TSAwip !BS C----PXCH2-3-1C4H7 = C4H6+CH3 4.60E+11 0.41 31254.00 ! 08/TSAwip !BS C----SAXC5H9 = CH3+C4H6 5.70E+12 -0.10 35891.00 ! 08/TSAwip !BS C5H9-3 = CH3 + C4H6 (5.70E+12, 150.24, -0.10) C-------------------------------------------------------------------------------------------------C C---------------------------N-heptane reactions from Hai Wang-------------------------------------C C-------------------------------------------------------------------------------------------------C C-------------------------------------------------------------------------------------------------C C-------------------------------------------------------------------------------------------------C C-------------------------------------------------------------------------------------------------C C-------------------------------------------------------------------------------------------------C C-------------------------------------------------------------------------------------------------C C-------------------------------------------------------------------------------------------------C C-------------------------------------------------------------------------------------------------C C-------------------------------------------------------------------------------------------------C C-------------------------------------------------------------------------------------------------C C-------------------------------------------------------------------------------------------------C C-------------------------------------------------------------------------------------------------C C-------------------------------------------------------------------------------------------------C C-------------------------------------------------------------------------------------------------C C-------------------------------------------------------------------------------------------------C C-------------------------------------------------------------------------------------------------C C-------------------------------------------------------------------------------------------------C C-------------------------------------------------------------------------------------------------C C-------------------------------------------------------------------------------------------------C C-------------------------------------------------------------------------------------------------C C----duplicated----PXC7H15 + HCO = N-C7H16 + CO (9.00E+13, 0.00, 0.0) C----duplicated----SXC7H15 + HCO = N-C7H16 + CO (1.20E+14, 0.00, 0.0) C-------------------------------------------------------------------------------------------------C C----! Reactions of NC7H16 => N-C7H16 C----! C----PXC6H13 + CH3 = N-C7H16 (1.93E+14, 0.0, -0.32) C6H13-1 + CH3 = N-C7H16 (1.93E+14, 0.0, -0.32) C----PXC5H11 + C2H5 = N-C7H16 (1.88E+14, 0.0, -0.50) C5H11-1 + C2H5 = N-C7H16 (1.88E+14, 0.0, -0.50) pC4H9 + nC3H7 = N-C7H16 (1.88E+14, 0.0, -0.50) N-C7H16 + OH = PXC7H15 + H2O (2.73E+07, 3.63, 1.81) N-C7H16 + OH = SXC7H15 + H2O (1.41E+10, 2.11, 0.94) N-C7H16 + OH = S2XC7H15 + H2O (1.14E+07, -4.25, 1.81) N-C7H16 + OH = S3XC7H15 + H2O (5.62E+11, 3.54, 0.32) N-C7H16 + O2 = PXC7H15 + HO2 (4.00E+13, 213.19, 0.00) N-C7H16 + O2 = SXC7H15 + HO2 (8.00E+13, 199.21, 0.00) N-C7H16 + O2 = S2XC7H15 + HO2 (8.00E+13, 199.21, 0.00) N-C7H16 + O2 = S3XC7H15 + HO2 (4.00E+13, 199.21, 0.00) N-C7H16 + HO2 = PXC7H15 + H2O2 (6.11E+04, 73.24, 2.65) N-C7H16 + HO2 = SXC7H15 + H2O2 (1.42E+04, 62.43, 2.77) N-C7H16 + HO2 = S2XC7H15 + H2O2 (1.42E+04, 62.43, 2.77) N-C7H16 + HO2 = S3XC7H15 + H2O2 (7.13E+03, 62.43, 2.77) N-C7H16 + H = PXC7H15 + H2 (6.45E-02, 15.40, 4.70) N-C7H16 + H = SXC7H15 + H2 (6.34E-02, 5.61, 4.65) N-C7H16 + H = S2XC7H15 + H2 (6.34E-02, 5.61, 4.65) N-C7H16 + H = S3XC7H15 + H2 (3.17E-02, 5.61, 4.65) N-C7H16 + O = PXC7H15 + OH (1.49E+00, 11.58, 4.17) N-C7H16 + O = SXC7H15 + OH (3.65E+01, 3.45, 3.75) N-C7H16 + O = S2XC7H15 + OH (3.65E+01, 3.45, 3.75) N-C7H16 + O = S3XC7H15 + OH (1.82E+01, 3.45, 3.75) N-C7H16 + CH3 = PXC7H15 + CH4 (5.16E-08, 26.05, 6.08) N-C7H16 + CH3 = SXC7H15 + CH4 (2.82E-07, 19.96, 5.89) N-C7H16 + CH3 = S2XC7H15 + CH4 (2.82E-07, 19.96, 5.89) N-C7H16 + CH3 = S3XC7H15 + CH4 (1.41E-07, 19.96, 5.89) C-------------------------------------------------------------------------------------------------C C----! C----! Reactions of PXC7H13 C----! PXC7H13 + H (+ M) = C7H14 (+ M) (3.60E+13, 0.00, 0.0) LOW (3.01E+48, 24.31, -9.32) TROE (0.498, 1314.0, 1314.0, 50000.0) C----PXC7H13 + H = CH3 + PXC6H11 (2.00E+21, 46.05, -2.00) PXC7H13 + H = CH3 + C6H11-1 (2.00E+21, 46.05, -2.00) C----PXC7H13 + HO2 = CH2O + OH + PXC6H11 (2.40E+13, 0.00, 0.00) PXC7H13 + HO2 = CH2O + OH + C6H11-1 (2.40E+13, 0.00, 0.00) PXC7H13 + HCO = C7H14 + CO (6.00E+13, 0.00, 0.00) C----C2H4 + PXC5H9 = PXC7H13 (3.00E+11, 30.56, 0.00) C2H4 + C5H9-1 = PXC7H13 (3.00E+11, 30.56, 0.00) C-------------------------------------------------------------------------------------------------C C----! C----! Reactions of C7H14 C----! C7H14 = pC4H9 + aC3H5 (1.07E+23, 313.77, -2.03) C7H14 = C4H81 + C3H6 (7.08E+06, 225.01, 1.65) C----C7H14 + H = C2H4 + PXC5H11 (8.00E+21, 46.80, -2.39) C7H14 + H = C2H4 + C5H11-1 (8.00E+21, 46.80, -2.39) C7H14 + H = C3H6 + pC4H9 (1.60E+22, 46.80, -2.39) C7H14 + H = PXC7H13 + H2 (3.23E-02, 15.40, 4.70) C----C7H14 + O = PXC6H13 + HCO (3.30E+08, -1.68, 1.45) C7H14 + O = C6H13-1 + HCO (3.30E+08, -1.68, 1.45) C7H14 + O = PXC7H13 + OH (7.45E-01, 11.58, 4.17) C7H14 + OH = PXC7H13 + H2O (7.00E+02, 2.21, 2.66) C7H14 + O2 = PXC7H13 + HO2 (2.00E+13, 213.20, 0.00) C7H14 + HO2 = PXC7H13 + H2O2 (1.00E+12, 60.03, 0.00) C7H14 + CH3 = PXC7H13 + CH4 (2.58E-08, 26.05, 6.08) C-------------------------------------------------------------------------------------------------C C----! C----! Reactions of PXC7H15 C----! C----! C2H4+PXC5H11 = PXC7H15 3.00E+11 0.00 7300.0 ! =(C2H4+C2H5)*2!B C----! C----! Beta-scission Reactions of heptyl radicals C----! C----PXC7H15 (+ M) = C2H4 + PXC5H11 (+ M) (7.94E+11, 113.91, 0.33) PXC7H15 (+ M) = C2H4 + C5H11-1 (+ M) (7.94E+11, 113.91, 0.33) LOW (2.80E-44, -2.51, 18.729) TROE (-14.66, 219.0, 28.0, 50000.0) C----! SXC7H15 (+ M) = pC4H9 + C3H6 (+ M) (5.01E+11, 117.60, 0.56) LOW (8.90E-39, -2.51, 16.934) TROE (-25.27, 223.0, 28.0, 50000.0) C----! S2XC7H15 (+ M) = nC3H7 + C4H81 (+ M) (2.95E+12, 118.28, 0.31) LOW (2.00E-38, -2.51, 16.814) TROE (-20.96, 221.0, 28.0, 50000.0) C----! C----S2XC7H15 (+ M) = C6H12 + CH3 (+ M) (1.10E+11, 123.08, 0.75) S2XC7H15 (+ M) = C6H12-1 + CH3 (+ M) (1.10E+11, 123.08, 0.75) LOW (1.06E-42, -2.51, 18.004) TROE (-20.94, 217.0, 28.0, 50000.0) C----! C----S3XC7H15 (+ M) = C2H5 + C5H10 (+ M) (5.89E+12, 118.28, 0.31) S3XC7H15 (+ M) = C2H5 + C5H10-1 (+ M) (5.89E+12, 118.28, 0.31) LOW (2.10E-38, -2.51, 16.897) TROE (-27.54, 224.0, 28.0, 50000.0) C----! C----! PXC7H15 + H (+ M) = N-C7H16 (+ M) (3.60E+13, 0.00, 0.0) LOW (3.01E+48, 24.31, -9.32) TROE (0.498, 1314.0, 1314.0, 50000.0) C----!PXC7H15+H = PXC5H11+C2H5 3.40E+18 -1.33 5386.0 ! =(nC3H7+H) 0.1 atm C----!PXC7H15 + H = PXC5H11 + C2H5 (3.70E+24, 52.35, -2.92) 12505.0 ! =(nC3H7+H) 1 atm C----!PXC7H15+H = PXC5H11+C2H5 3.10E+27 -3.59 19059.0 ! =(nC3H7+H) 10 atm C----PXC7H15 + H = PXC5H11 + C2H5 (3.70E+24, 52.35, -2.92) PXC7H15 + H = C5H11-1 + C2H5 (3.70E+24, 52.35, -2.92) PXC7H15 + H = C7H14 + H2 (1.80E+12, 0.00, 0.0) C----PXC7H15 + O = PXC6H13 + CH2O (9.60E+13, 0.00, 0.0) PXC7H15 + O = C6H13-1 + CH2O (9.60E+13, 0.00, 0.0) PXC7H15 + OH = C7H14 + H2O (2.40E+13, 0.00, 0.0) PXC7H15 + O2 = C7H14 + HO2 (9.00E+10, 0.00, 0.0) C----PXC7H15 + HO2 = PXC6H13 + OH + CH2O (2.40E+13, 0.00, 0.0) PXC7H15 + HO2 = C6H13-1 + OH + CH2O (2.40E+13, 0.00, 0.0) C----PXC7H15 + HCO = NC7H16 + CO (9.00E+13, 0.00, 0.0) PXC7H15 + HCO = N-C7H16 + CO (9.00E+13, 0.00, 0.0) PXC7H15 + CH3 = C7H14 + CH4 (1.10E+13, 0.00, 0.0) C----! C----! Reactions of SXC7H15 C----! C----SXC7H15 + H = PXC5H11 + C2H5 (1.40E+28, 66.62, -3.94) SXC7H15 + H = C5H11-1 + C2H5 (1.40E+28, 66.62, -3.94) SXC7H15 + H = C7H14 + H2 (3.20E+12, 0.00, 0.0) C----SXC7H15 + O = CH3CHO + PXC5H11 (9.60E+13, 0.00, 0.0) SXC7H15 + O = CH3CHO + C5H11-1 (9.60E+13, 0.00, 0.0) SXC7H15 + OH = C7H14 + H2O (2.40E+13, 0.00, 0.0) SXC7H15 + O2 = C7H14 + HO2 (1.30E+11, 0.00, 0.0) C----SXC7H15 + HO2 = CH3CHO + PXC5H11 + OH (2.40E+13, 0.00, 0.0) SXC7H15 + HO2 = CH3CHO + C5H11-1 + OH (2.40E+13, 0.00, 0.0) C----SXC7H15 + HCO = NC7H16 + CO (1.20E+14, 0.00, 0.0) SXC7H15 + HCO = N-C7H16 + CO (1.20E+14, 0.00, 0.0) SXC7H15 + CH3 = CH4 + C7H14 (2.20E+14, 0.00, -0.68) C----! C----! LOW / 2.31E+28 -4.27 1831.0 / C----! TROE / 0.565 60000.0 534.2 3007.2 / C----! H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ C----! S2XC7H15 + O2 = C7H14 + HO2 (1.30E+11, 0.00, 0.0) C-------------------------------------------------------------------------------------------------C C----! Reactions of S3XC7H15 C----! C2H5+C5H10 = S3XC7H15 3.00E+11 0.00 7300.0 ! =(C2H4+C2H5)*2 !B C----! S3XC7H15 + O2 = C7H14 + HO2 (1.30E+11, 0.00, 0.0) C----! C-------------------------------------------------------------------------------------------------C C----! Reactions of PXC8H15 PXC8H15 + H (+ M) = C8H16 (+ M) (3.60E+13, 0.00, 0.0) LOW (3.01E+48, 24.31, -9.32) TROE (0.498, 1314.0, 1314.0, 50000.0) PXC8H15 + H = CH3 + PXC7H13 (2.00E+21, 46.05, -2.00) PXC8H15 + HO2 = CH2O + OH + PXC7H13 (2.40E+13, 0.00, 0.0) PXC8H15 + HCO = C8H16 + CO (6.00E+13, 0.00, 0.0) C----C2H4 + PXC6H11 = PXC8H15 (3.00E+11, 30.56, 0.0) C2H4 + C6H11-1 = PXC8H15 (3.00E+11, 30.56, 0.0) C-------------------------------------------------------------------------------------------------C C----! Reactions of C8H16 C----! C8H16+H(+M) = PXC8H17(+M) 1.33E+13 0.00 3260.7 ! =(C3H6+H) !B C----! LOW / 6.26E+38 -6.66 7000.0 / C----! TROE / 1.000 1000.0 1310.0 48097.0 / C----! H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ C----! C8H16+H(+M) = SXC8H17(+M) 1.33E+13 0.00 1559.8 ! =(C3H6+H) !B C----! LOW / 8.70E+42 -7.50 4721.8 / C----! TROE / 1.000 1000.0 645.4 6844.3 / C----! H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ C----! C----C8H16 = PXC5H11 + aC3H5 (1.07E+23, 313.77, -2.03) C8H16 = C5H11-1 + aC3H5 (1.07E+23, 313.77, -2.03) C----C8H16 = C5H10 + C3H6 (7.08E+06, 225.01, 1.65) C8H16 = C5H10-1 + C3H6 (7.08E+06, 225.01, 1.65) C----C8H16 + H = C2H4 + PXC6H13 (8.00E+21, 46.80, -2.39) C8H16 + H = C2H4 + C6H13-1 (8.00E+21, 46.80, -2.39) C----C8H16 + H = C3H6 + PXC5H11 (1.60E+22, 46.80, -2.39) C8H16 + H = C3H6 + C5H11-1 (1.60E+22, 46.80, -2.39) C8H16 + H = PXC8H15 + H2 (3.23E-02, 15.40, 4.70) C8H16 + O = PXC7H15 + HCO (3.30E+08, -1.68, 1.45) C8H16 + O = PXC8H15 + OH (7.45E-01, 11.58, 4.17) C8H16 + OH = PXC8H15 + H2O (7.00E+02, 2.21, 2.66) C8H16 + O2 = PXC8H15 + HO2 (2.00E+13, 213.20, 0.00) C8H16 + HO2 = PXC8H15 + H2O2 (1.00E+12, 60.03, 0.00) C8H16 + CH3 = PXC8H15 + CH4 (2.58E-08, 26.05, 6.08) C-------------------------------------------------------------------------------------------------C C----! Reactions of PXC8H17 C----! Beta-scission Reactions of octyl radicals C-------------------------------------------------------------------------------------------------C C----PXC8H17 (+ M) = C2H4 + PXC6H13 (+ M) (9.12E+11, 114.02, 0.31) PXC8H17 (+ M) = C2H4 + C6H13-1 (+ M) (9.12E+11, 114.02, 0.31) LOW (1.80E-57, -2.51, 23.463) TROE (-2.46, 206.0, 28.0, 50000.0) C----SXC8H17 (+ M) = PXC5H11 + C3H6 (+ M) (6.03E+10, 116.45, 0.84) SXC8H17 (+ M) = C5H11-1 + C3H6 (+ M) (6.03E+10, 116.45, 0.84) LOW (1.00E-43, -2.51, 18.591) TROE (-43.32, 200.0, 28.0, 50000.0) S2XC8H17 (+ M) = pC4H9 + C4H81 (+ M) (2.04E+13, 119.27, 0.04) LOW (3.00E-43, -2.51, 18.430) TROE (-34.47, 208.0, 28.0, 50000.0) S2XC8H17 (+ M) = C7H14 + CH3 (+ M) (9.55E+09, 123.02, 1.08) LOW (5.30E-46, -2.51, 19.133) TROE (-34.36, 210.0, 28.0, 50000.0) C----S3XC8H17 (+ M) = nC3H7 + C5H10 (+ M) (5.50E+11, 117.56, 0.55) S3XC8H17 (+ M) = nC3H7 + C5H10-1 (+ M) (5.50E+11, 117.56, 0.55) LOW (3.10E-43, -2.51, 18.418) TROE (-32.13, 207.0, 28.0, 50000.0) C----S3XC8H17 (+ M) = C6H12 + C2H5 (+ M) (6.76E+09, 113.12, 1.11) S3XC8H17 (+ M) = C6H12-1 + C2H5 (+ M) (6.76E+09, 113.12, 1.11) LOW (8.20E-43, -2.51, 18.276) TROE (-30.04, 210.0, 28.0, 50000.0) C-------------------------------------------------------------------------------------------------C PXC8H17 + H (+ M) = NC8H18 (+ M) (3.60E+13, 0.00, 0.0) LOW (3.01E+48, 24.31, -9.32) TROE (0.498, 1314.0, 1314.0, 50000.0) C----!PXC8H17+H = PXC6H13+C2H5 3.40E+18 -1.33 5386.0 ! =(nC3H7+H) 0.1 atm C----PXC8H17 + H = PXC6H13 + C2H5 (3.70E+24, 52.35, -2.92) PXC8H17 + H = C6H13-1 + C2H5 (3.70E+24, 52.35, -2.92) C----!PXC8H17+H = PXC6H13+C2H5 3.10E+27 -3.59 19059.0 ! =(nC3H7+H) 10 atm PXC8H17 + H = C8H16 + H2 (1.80E+12, 0.00, 0.0) PXC8H17 + O = PXC7H15 + CH2O (9.60E+13, 0.00, 0.0) PXC8H17 + OH = C8H16 + H2O (2.40E+13, 0.00, 0.0) PXC8H17 + O2 = C8H16 + HO2 (9.00E+10, 0.00, 0.0) PXC8H17 + HO2 = PXC7H15 + OH + CH2O (2.40E+13, 0.00, 0.0) PXC8H17 + HCO = NC8H18 + CO (9.00E+13, 0.00, 0.0) PXC8H17 + CH3 = C8H16 + CH4 (1.10E+13, 0.00, 0.0) C-------------------------------------------------------------------------------------------------C C----! Reactions of SXC8H17 C----! C----! PXC5H11+C3H6 = SXC8H17 3.00E+11 0.00 7300.0 ! =(C2H4+C2H5)*2!BS C----! SXC8H17 + H (+ M) = NC8H18 (+ M) (2.40E+13, 0.00, 0.0) LOW (1.70E+58, 46.95, -12.08) TROE (0.649, 1213.1, 1213.1, 13369.7) C----SXC8H17 + H = PXC6H13 + C2H5 (1.40E+28, 66.62, -3.94) SXC8H17 + H = C6H13-1 + C2H5 (1.40E+28, 66.62, -3.94) SXC8H17 + H = C8H16 + H2 (3.20E+12, 0.00, 0.0) C----SXC8H17 + O = CH3CHO + PXC6H13 (9.60E+13, 0.00, 0.0) SXC8H17 + O = CH3CHO + C6H13-1 (9.60E+13, 0.00, 0.0) SXC8H17 + OH = C8H16 + H2O (2.40E+13, 0.00, 0.0) SXC8H17 + O2 = C8H16 + HO2 (1.30E+11, 0.00, 0.0) C----SXC8H17 + HO2 = CH3CHO + PXC6H13 + OH (2.40E+13, 0.00, 0.0) SXC8H17 + HO2 = CH3CHO + C6H13-1 + OH (2.40E+13, 0.00, 0.0) SXC8H17 + HCO = NC8H18 + CO (1.20E+14, 0.00, 0.0) SXC8H17 + CH3 = CH4 + C8H16 (2.20E+14, -0.68, 0.0) S2XC8H17 + O2 = C8H16 + HO2 (1.30E+11, 0.00, 0.0) S3XC8H17 + O2 = C8H16 + HO2 (1.30E+11, 0.00, 0.0) C-------------------------------------------------------------------------------------------------C C----! Reactions of NC8H18 C----! PXC7H15 + CH3 = NC8H18 (1.93E+14, 0.0, -0.32) C----PXC6H13 + C2H5 = NC8H18 (1.88E+14, 0.0, -0.50) C6H13-1 + C2H5 = NC8H18 (1.88E+14, 0.0, -0.50) C----PXC5H11 + nC3H7 = NC8H18 (1.88E+14, 0.0, -0.50) C5H11-1 + nC3H7 = NC8H18 (1.88E+14, 0.0, -0.50) pC4H9 + pC4H9 = NC8H18 (1.88E+14, 0.0, -0.50) NC8H18 + OH = PXC8H17 + H2O (2.73E+07, 3.63, 1.81) NC8H18 + OH = SXC8H17 + H2O (1.41E+10, 2.11, 0.94) NC8H18 + OH = S2XC8H17 + H2O (1.14E+07, -4.25, 1.81) NC8H18 + OH = S3XC8H17 + H2O (1.12E+12, 3.54, 0.32) NC8H18 + O2 = PXC8H17 + HO2 (4.00E+13, 213.20, 0.00) NC8H18 + O2 = SXC8H17 + HO2 (8.00E+13, 199.21, 0.00) NC8H18 + O2 = S2XC8H17 + HO2 (8.00E+13, 199.21, 0.00) NC8H18 + O2 = S3XC8H17 + HO2 (8.00E+13, 199.21, 0.00) NC8H18 + HO2 = PXC8H17 + H2O2 (6.11E+04, 73.24, 2.65) NC8H18 + HO2 = SXC8H17 + H2O2 (1.42E+04, 62.43, 2.77) NC8H18 + HO2 = S2XC8H17 + H2O2 (1.42E+04, 62.43, 2.77) NC8H18 + HO2 = S3XC8H17 + H2O2 (1.42E+04, 62.43, 2.77) NC8H18 + H = PXC8H17 + H2 (6.45E-02, 15.40, 4.70) NC8H18 + H = SXC8H17 + H2 (6.34E-02, 5.61, 4.65) NC8H18 + H = S2XC8H17 + H2 (6.34E-02, 5.61, 4.65) NC8H18 + H = S3XC8H17 + H2 (6.34E-02, 5.61, 4.65) NC8H18 + O = PXC8H17 + OH (1.49E+00, 11.58, 4.17) NC8H18 + O = SXC8H17 + OH (3.65E+01, 3.45, 3.75) NC8H18 + O = S2XC8H17 + OH (3.65E+01, 3.45, 3.75) NC8H18 + O = S3XC8H17 + OH (3.65E+01, 3.45, 3.75) NC8H18 + CH3 = PXC8H17 + CH4 (5.16E-08, 26.05, 6.08) NC8H18 + CH3 = SXC8H17 + CH4 (2.82E-07, 19.96, 5.89) NC8H18 + CH3 = S2XC8H17 + CH4 (2.82E-07, 19.96, 5.89) NC8H18 + CH3 = S3XC8H17 + CH4 (2.82E-07, 19.96, 5.89) C-------------------------------------------------------------------------------------------------C C----! Reactions of PXC9H17 C----! PXC9H17 + H (+ M) = C9H18 (+ M) (3.60E+13, 0.00, 0.0) LOW (3.01E+48, 24.31, -9.32) TROE (0.498, 1314.0, 1314.0, 50000.0) PXC9H17 + H = CH3 + PXC8H15 (2.00E+21, 46.05, -2.00) PXC9H17 + HO2 = CH2O + OH + PXC8H15 (2.40E+13, 0.00, 0.0) PXC9H17 + HCO = C9H18 + CO (6.00E+13, 0.00, 0.0) C2H4 + PXC7H13 = PXC9H17 (3.00E+11, 30.56, 0.00) C-------------------------------------------------------------------------------------------------C C----! Reactions of C9H18 C----! C----C9H18 = PXC6H13 + aC3H5 (1.07E+23, 313.77, -2.03) C9H18 = C6H13-1 + aC3H5 (1.07E+23, 313.77, -2.03) C----C9H18 = C6H12 + C3H6 (7.08E+06, 225.00, 1.65) C9H18 = C6H12-1 + C3H6 (7.08E+06, 225.00, 1.65) C9H18 + H = C2H4 + PXC7H15 (8.00E+21, 46.80, -2.39) C----C9H18 + H = C3H6 + PXC6H13 (1.60E+22, 46.80, -2.39) C9H18 + H = C3H6 + C6H13-1 (1.60E+22, 46.80, -2.39) C9H18 + H = PXC9H17 + H2 (3.23E-02, 15.40, 4.700) C9H18 + O = PXC8H17 + HCO (3.30E+08, -1.68, 1.45) C9H18 + O = PXC9H17 + OH (7.45E-01, 11.58, 4.17) C9H18 + OH = PXC9H17 + H2O (7.00E+02, 2.21, 2.66) C9H18 + O2 = PXC9H17 + HO2 (2.00E+13, 213.19, 0.00) C9H18 + HO2 = PXC9H17 + H2O2 (1.00E+12, 60.03, 0.00) C9H18 + CH3 = PXC9H17 + CH4 (2.58E-08, 26.05, 6.08) C-------------------------------------------------------------------------------------------------C C----! Reactions of PXC9H19 C----! C----! C2H4+PXC7H15 = PXC9H19 3.00E+11 0.00 7300.0 ! =(C2H4+C2H5)*2 !BS C----! C----! Beta-scission Reactions of nonyl radicals C----! PXC9H19 (+ M) = C2H4 + PXC7H15 (+ M) (9.12E+11, 114.02, 0.31) LOW (1.80E-57, -2.51, 23.463) TROE (-2.46, 206.0, 28.0, 50000.0) C----SXC9H19 (+ M) = C3H6 + PXC6H13 (+ M) (6.03E+10, 116.45, 0.84) SXC9H19 (+ M) = C3H6 + C6H13-1 (+ M) (6.03E+10, 116.45, 0.84) LOW (1.00E-43, -2.51, 18.591) TROE (-43.32, 200.0, 28.0, 50000.0) C----S2XC9H19 (+ M) = PXC5H11 + C4H81 (+ M) (2.04E+13, 119.27, 0.04) S2XC9H19 (+ M) = C5H11-1 + C4H81 (+ M) (2.04E+13, 119.27, 0.04) LOW (3.00E-43, -2.51, 18.430) TROE (-34.47, 208.0, 28.0, 50000.0) S2XC9H19 (+ M) = C8H16 + CH3 (+ M) (9.55E+09, 123.02, 1.08) LOW (5.30E-46, -2.51, 19.133) TROE (-34.36, 210.0, 28.0, 50000.0) C----S3XC9H19 (+ M) = pC4H9 + C5H10 (+ M) (5.50E+11, 117.56, 0.55) S3XC9H19 (+ M) = pC4H9 + C5H10-1 (+ M) (5.50E+11, 117.56, 0.55) LOW (3.10E-43, -2.51, 18.418) TROE (-32.13, 207.0, 28.0, 50000.0) S3XC9H19 (+ M) = C7H14 + C2H5 (+ M) (6.76E+09, 113.12, 1.11) LOW (8.20E-43, -2.51, 18.276) TROE (-30.04, 210.0, 28.0, 50000.0) C----S4XC9H19 (+ M) = nC3H7 + C6H12 (+ M) (1.10E+12, 117.56, 0.55) S4XC9H19 (+ M) = nC3H7 + C6H12-1 (+ M) (1.10E+12, 117.56, 0.55) LOW (6.20E-43, -2.51, 18.418) TROE (-32.13, 207.0, 28.0, 50000.0) PXC9H19 + H (+ M) = NC9H20 (+ M) (3.60E+13, 0.00, 0.0) LOW (3.01E+48, 24.31, -9.32) TROE (0.498, 1314.0, 1314.0, 50000.0) C----!PXC9H19+H = PXC7H15+C2H5 3.40E+18 -1.33 5386.0 ! =(nC3H7+H) 0.1 atm PXC9H19 + H = PXC7H15 + C2H5 (3.70E+24, 52.35, -2.92) C----!PXC9H19+H = PXC7H15+C2H5 3.10E+27 -3.59 19059.0 ! =(nC3H7+H) 10 atm PXC9H19 + H = C9H18 + H2 (1.80E+12, 0.00, 0.0) PXC9H19 + O = PXC8H17 + CH2O (9.60E+13, 0.00, 0.0) PXC9H19 + OH = C9H18 + H2O (2.40E+13, 0.00, 0.0) PXC9H19 + O2 = C9H18 + HO2 (9.00E+10, 0.00, 0.0) PXC9H19 + HO2 = PXC8H17 + OH + CH2O (2.40E+13, 0.00, 0.0) PXC9H19 + HCO = NC9H20 + CO (9.00E+13, 0.00, 0.0) PXC9H19 + CH3 = C9H18 + CH4 (1.10E+13, 0.00, 0.0) C-------------------------------------------------------------------------------------------------C C----! Reactions of SXC9H19 C----! C----! C3H6+PXC6H13 = SXC9H19 3.00E+11 0.00 7300.0 ! =(C2H4+C2H5)*2 !BS C----! SXC9H19 + H (+ M) = NC9H20 (+ M) (2.40E+13, 0.00, 0.0) LOW (1.70E+58, 46.95, -12.08) TROE (0.649, 1213.1, 1213.1, 13369.7) SXC9H19 + H = PXC7H15 + C2H5 (1.40E+28, 66.62, -3.94) SXC9H19 + H = C9H18 + H2 (3.20E+12, 0.00, 0.0) SXC9H19 + O = CH3CHO + PXC7H15 (9.60E+13, 0.00, 0.0) SXC9H19 + OH = C9H18 + H2O (2.40E+13, 0.00, 0.0) SXC9H19 + O2 = C9H18 + HO2 (1.30E+11, 0.00, 0.0) SXC9H19 + HO2 = CH3CHO + PXC7H15 + OH (2.40E+13, 0.00, 0.0) SXC9H19 + HCO = NC9H20 + CO (1.20E+14, 0.00, 0.0) SXC9H19 + CH3 = CH4 + C9H18 (2.20E+14, 0.00, -0.68) S2XC9H19 + O2 = C9H18 + HO2 (1.30E+11, 0.00, 0.0) S3XC9H19 + O2 = C9H18 + HO2 (1.30E+11, 0.00, 0.0) S4XC9H19 + O2 = C9H18 + HO2 (1.30E+11, 0.00, 0.0) C-------------------------------------------------------------------------------------------------C C----! C----! Reactions of NC9H20 C----! PXC8H17 + CH3 = NC9H20 (1.93E+14, 0.00, -0.32) PXC7H15 + C2H5 = NC9H20 (1.88E+14, 0.00, -0.50) C----PXC6H13 + nC3H7 = NC9H20 (1.88E+14, 0.00, -0.50) C6H13-1 + nC3H7 = NC9H20 (1.88E+14, 0.00, -0.50) C----PXC5H11 + pC4H9 = NC9H20 (1.88E+14, 0.00, -0.50) C5H11-1 + pC4H9 = NC9H20 (1.88E+14, 0.00, -0.50) NC9H20 + OH = PXC9H19 + H2O (2.73E+07, 3.63, 1.81) NC9H20 + OH = SXC9H19 + H2O (1.41E+10, 2.11, 0.94) NC9H20 + OH = S2XC9H19 + H2O (1.14E+07, -4.25, 1.81) NC9H20 + OH = S3XC9H19 + H2O (1.12E+12, 3.54, 0.32) NC9H20 + OH = S4XC9H19 + H2O (5.62E+11, 3.54, 0.32) NC9H20 + O2 = PXC9H19 + HO2 (4.00E+13, 213.20, 0.00) NC9H20 + O2 = SXC9H19 + HO2 (8.00E+13, 199.21, 0.00) NC9H20 + O2 = S2XC9H19 + HO2 (8.00E+13, 199.21, 0.00) NC9H20 + O2 = S3XC9H19 + HO2 (8.00E+13, 199.21, 0.00) NC9H20 + O2 = S4XC9H19 + HO2 (4.00E+13, 199.21, 0.00) NC9H20 + HO2 = PXC9H19 + H2O2 (6.11E+04, 73.24, 2.65) NC9H20 + HO2 = SXC9H19 + H2O2 (1.42E+04, 62.43, 2.77) NC9H20 + HO2 = S2XC9H19 + H2O2 (1.42E+04, 62.43, 2.77) NC9H20 + HO2 = S3XC9H19 + H2O2 (1.42E+04, 62.43, 2.77) NC9H20 + HO2 = S4XC9H19 + H2O2 (7.13E+03, 62.43, 2.77) NC9H20 + H = PXC9H19 + H2 (6.45E-02, 15.40, 4.70) NC9H20 + H = SXC9H19 + H2 (6.34E-02, 5.61, 4.65) NC9H20 + H = S2XC9H19 + H2 (6.34E-02, 5.61, 4.65) NC9H20 + H = S3XC9H19 + H2 (6.34E-02, 5.61, 4.65) NC9H20 + H = S4XC9H19 + H2 (3.17E-02, 5.61, 4.65) NC9H20 + O = PXC9H19 + OH (1.49E+00, 11.58, 4.17) NC9H20 + O = SXC9H19 + OH (3.65E+01, 3.45, 3.75) NC9H20 + O = S2XC9H19 + OH (3.65E+01, 3.45, 3.75) NC9H20 + O = S3XC9H19 + OH (3.65E+01, 3.45, 3.75) NC9H20 + O = S4XC9H19 + OH (1.82E+01, 3.45, 3.75) NC9H20 + CH3 = PXC9H19 + CH4 (5.16E-08, 26.05, 6.08) NC9H20 + CH3 = SXC9H19 + CH4 (2.82E-07, 19.96, 5.89) NC9H20 + CH3 = S2XC9H19 + CH4 (2.82E-07, 19.96, 5.89) NC9H20 + CH3 = S3XC9H19 + CH4 (2.82E-07, 19.96, 5.89) NC9H20 + CH3 = S4XC9H19 + CH4 (1.41E-07, 19.96, 5.89) C-------------------------------------------------------------------------------------------------C C----! C----! Reactions of PXC10H19 C----! PXC10H19 + H (+ M) = C10H20 (+ M) (3.60E+13, 0.00, 0.0) LOW (3.01E+48, 24.31, -9.32) TROE (0.498, 1314.0, 1314.0, 50000.0) PXC10H19 + H = CH3 + PXC9H17 (2.00E+21, 46.05, -2.00) PXC10H19 + HO2 = CH2O + OH + PXC9H17 (2.40E+13, 0.00, 0.0) PXC10H19 + HCO = C10H20 + CO (6.00E+13, 0.00, 0.0) C2H4 + PXC8H15 = PXC10H19 (3.00E+11, 30.56, 0.00) C-------------------------------------------------------------------------------------------------C C----! C----! Reactions of C10H20 C----! C10H20 = PXC7H15 + aC3H5 (1.07E+23, 313.77, -2.03) C10H20 = C7H14 + C3H6 (7.08E+06, 225.01, 1.65) C10H20 + H = C2H4 + PXC8H17 (8.00E+21, 46.80, -2.39) C10H20 + H = C3H6 + PXC7H15 (1.60E+22, 46.80, -2.39) C10H20 + H = PXC10H19 + H2 (3.23E-02, 15.40, 4.70) C10H20 + O = PXC9H19 + HCO (3.30E+08, -1.68, 1.45) C10H20 + O = PXC10H19 + OH (7.45E-01, 11.58, 4.17) C10H20 + OH = PXC10H19 + H2O (7.00E+02, 2.21, 2.66) C10H20 + O2 = PXC10H19 + HO2 (2.00E+13, 213.19, 0.00) C10H20 + HO2 = PXC10H19 + H2O2 (1.00E+12, 60.03, 0.00) C10H20 + CH3 = PXC10H19 + CH4 (2.58E-08, 26.05, 6.08) C-------------------------------------------------------------------------------------------------C C----! C----! Reactions of PXC10H21 C----! C----! Beta-scission Reactions of decyl radicals C----! PXC10H21 (+ M) = C2H4 + PXC8H17 (+ M) (9.12E+11, 114.02, 0.31) LOW (1.80E-57, -2.51, 23.463) TROE (-2.46, 206.0, 28.0, 50000.0) C----! SXC10H21 (+ M) = C3H6 + PXC7H15 (+ M) (6.03E+10, 116.45, 0.84) LOW (1.00E-43, -2.51, 18.591) TROE (-43.32, 200.0, 28.0, 50000.0) C----! C----S2XC10H21 (+ M) = PXC6H13 + C4H81 (+ M) (2.04E+13, 119.27, 0.04) S2XC10H21 (+ M) = C6H13-1 + C4H81 (+ M) (2.04E+13, 119.27, 0.04) LOW (3.00E-43, -2.51, 18.430) TROE (-34.47, 208.0, 28.0, 50000.0) C----! S2XC10H21 (+ M) = C9H18 + CH3 (+ M) (9.55E+09, 123.02, 1.08) LOW (5.30E-46, -2.51, 19.133) TROE (-34.36, 210.0, 28.0, 50000.0) C----! C----S3XC10H21 (+ M) = PXC5H11 + C5H10 (+ M) (5.50E+11, 117.56, 0.55) S3XC10H21 (+ M) = C5H11-1 + C5H10-1 (+ M) (5.50E+11, 117.56, 0.55) LOW (3.10E-43, -2.51, 18.418) TROE (-32.13, 207.0, 28.0, 50000.0) C----! S3XC10H21 (+ M) = C8H16 + C2H5 (+ M) (6.76E+09, 113.12, 1.11) LOW (8.20E-43, -2.51, 18.276) TROE (-30.04, 210.0, 28.0, 50000.0) C----! C----S4XC10H21 (+ M) = pC4H9 + C6H12 (+ M) (5.50E+11, 117.56, 0.55) S4XC10H21 (+ M) = pC4H9 + C6H12-1 (+ M) (5.50E+11, 117.56, 0.55) LOW (3.10E-43, -2.51, 18.418) TROE (-32.13, 207.0, 28.0, 50000.0) C----! S4XC10H21 (+ M) = C7H14 + nC3H7 (+ M) (5.50E+11, 117.56, 0.55) LOW (3.10E-43, -2.51, 18.418) TROE (-32.13, 207.0, 28.0, 50000.0) C----! C----! C----! PXC10H21 + H (+ M) = NC10H22 (+ M) (3.60E+13, 0.00, 0.0) LOW (3.01E+48, 24.31, -9.32) TROE (0.498, 1314.0, 1314.0, 50000.0) C----!PXC10H21+H = PXC8H17+C2H5 3.40E+18, 22.55, -1.33 5386.0 ! =(nC3H7+H) 0.1 atm C----!PXC10H21 + H = PXC8H17 + C2H5 (3.70E+24, 52.35, -2.92) 12505.0 ! =(nC3H7+H) 1 atm C----!PXC10H21+H = PXC8H17+C2H5 3.10E+27 -3.59 19059.0 ! =(nC3H7+H) 10 atm PXC10H21 + H = PXC8H17 + C2H5 (3.70E+24, 52.35, -2.92) PXC10H21 + H = C10H20 + H2 (1.80E+12, 0.00, 0.0) PXC10H21 + O = PXC9H19 + CH2O (9.60E+13, 0.00, 0.0) PXC10H21 + OH = C10H20 + H2O (2.40E+13, 0.00, 0.0) PXC10H21 + O2 = C10H20 + HO2 (9.00E+10, 0.00, 0.0) PXC10H21 + HO2 = PXC9H19 + OH + CH2O (2.40E+13, 0.00, 0.0) PXC10H21 + HCO = NC10H22 + CO (9.00E+13, 0.00, 0.0) PXC10H21 + CH3 = C10H20 + CH4 (1.10E+13, 0.00, 0.0) C-------------------------------------------------------------------------------------------------C C----! C----! C----! Reactions of SXC10H21 C----! SXC10H21 + H (+ M) = NC10H22 (+ M) (2.40E+13, 0.00, 0.0) LOW (1.70E+58, 46.95, -12.08) TROE (0.649, 1213.1, 1213.1, 13369.7) SXC10H21 + H = PXC8H17 + C2H5 (1.40E+28, 66.62, -3.94) SXC10H21 + H = C10H20 + H2 (3.20E+12, 0.00, 0.0) SXC10H21 + O = CH3CHO + PXC8H17 (9.60E+13, 0.00, 0.0) SXC10H21 + OH = C10H20 + H2O (2.40E+13, 0.00, 0.0) SXC10H21 + O2 = C10H20 + HO2 (1.30E+11, 0.00, 0.0) SXC10H21 + HO2 = CH3CHO + PXC8H17 + OH (2.40E+13, 0.00, 0.0) SXC10H21 + HCO = NC10H22 + CO (1.20E+14, 0.00, 0.0) SXC10H21 + CH3 = CH4 + C10H20 (2.20E+14, 0.00, -0.68) C-------------------------------------------------------------------------------------------------C C----! C----! Reactions of S2XC10H21 C----! S2XC10H21 + O2 = C10H20 + HO2 (1.30E+11, 0.00, 0.0) S3XC10H21 + O2 = C10H20 + HO2 (1.30E+11, 0.00, 0.0) S4XC10H21 + O2 = C10H20 + HO2 (1.30E+11, 0.00, 0.0) C-------------------------------------------------------------------------------------------------C C----! C----! Reactions of NC10H22 C----! PXC9H19 + CH3 = NC10H22 (1.93E+14, 0.00, -0.32) PXC8H17 + C2H5 = NC10H22 (1.88E+14, 0.00, -0.50) PXC7H15 + nC3H7 = NC10H22 (1.88E+14, 0.00, -0.50) C----PXC6H13 + pC4H9 = NC10H22 (1.88E+14, 0.00, -0.50) C6H13-1 + pC4H9 = NC10H22 (1.88E+14, 0.00, -0.50) C----PXC5H11 + PXC5H11 = NC10H22 (1.88E+14, 0.00, -0.50) C5H11-1 + C5H11-1 = NC10H22 (1.88E+14, 0.00, -0.50) NC10H22 + OH = PXC10H21 + H2O (2.73E+07, 3.63, 1.81) NC10H22 + OH = SXC10H21 + H2O (1.41E+10, 2.11, 0.94) NC10H22 + OH = S2XC10H21 + H2O (1.14E+07, -4.25, 1.81) NC10H22 + OH = S3XC10H21 + H2O (1.12E+12, 3.54, 0.32) NC10H22 + OH = S4XC10H21 + H2O (1.12E+12, 3.54, 0.32) NC10H22 + O2 = PXC10H21 + HO2 (4.00E+13, 213.19, 0.00) NC10H22 + O2 = SXC10H21 + HO2 (8.00E+13, 199.21, 0.00) NC10H22 + O2 = S2XC10H21 + HO2 (8.00E+13, 199.21, 0.00) NC10H22 + O2 = S3XC10H21 + HO2 (8.00E+13, 199.21, 0.00) NC10H22 + O2 = S4XC10H21 + HO2 (8.00E+13, 199.21, 0.00) NC10H22 + HO2 = PXC10H21 + H2O2 (6.11E+04, 73.24, 2.65) NC10H22 + HO2 = SXC10H21 + H2O2 (1.42E+04, 62.43, 2.77) NC10H22 + HO2 = S2XC10H21 + H2O2 (1.42E+04, 62.43, 2.77) NC10H22 + HO2 = S3XC10H21 + H2O2 (1.42E+04, 62.43, 2.77) NC10H22 + HO2 = S4XC10H21 + H2O2 (1.42E+04, 62.43, 2.77) NC10H22 + H = PXC10H21 + H2 (6.45E-02, 15.40, 4.70) NC10H22 + H = SXC10H21 + H2 (6.34E-02, 5.61, 4.65) NC10H22 + H = S2XC10H21 + H2 (6.34E-02, 5.61, 4.65) NC10H22 + H = S3XC10H21 + H2 (6.34E-02, 5.61, 4.65) NC10H22 + H = S4XC10H21 + H2 (6.34E-02, 5.61, 4.65) NC10H22 + O = PXC10H21 + OH (1.49E+00, 11.58, 4.17) NC10H22 + O = SXC10H21 + OH (3.65E+01, 3.45, 3.75) NC10H22 + O = S2XC10H21 + OH (3.65E+01, 3.45, 3.75) NC10H22 + O = S3XC10H21 + OH (3.65E+01, 3.45, 3.75) NC10H22 + O = S4XC10H21 + OH (3.65E+01, 3.45, 3.75) NC10H22 + CH3 = PXC10H21 + CH4 (5.16E-08, 26.05, 6.08) NC10H22 + CH3 = SXC10H21 + CH4 (2.82E-07, 19.96, 5.89) NC10H22 + CH3 = S2XC10H21 + CH4 (2.82E-07, 19.96, 5.89) NC10H22 + CH3 = S3XC10H21 + CH4 (2.82E-07, 19.96, 5.89) NC10H22 + CH3 = S4XC10H21 + CH4 (2.82E-07, 19.96, 5.89) C-------------------------------------------------------------------------------------------------C C----! Reactions of PXC11H21 C----! PXC11H21 + H (+ M) = C11H22 (+ M) (3.60E+13, 0.00, 0.0) LOW (3.01E+48, 24.31, -9.32) TROE (0.498, 1314.0, 1314.0, 50000.0) PXC11H21 + H = CH3 + PXC10H19 (2.00E+21, 46.05, -2.00) PXC11H21 + HO2 = CH2O + OH + PXC10H19 (2.40E+13, 0.00, 0.0) PXC11H21 + HCO = C11H22 + CO (6.00E+13, 0.00, 0.0) C2H4 + PXC9H17 = PXC11H21 (3.00E+11, 30.56, 0.00) C-------------------------------------------------------------------------------------------------C C----! C----! Reactions of C11H22 C----! C11H22 = PXC8H17 + aC3H5 (1.07E+23, 313.77, -2.03) C11H22 = C8H16 + C3H6 (7.08E+06, 225.01, 1.65) C11H22 + H = C2H4 + PXC9H19 (8.00E+21, 46.80, -2.39) C11H22 + H = C3H6 + PXC8H17 (1.60E+22, 46.80, -2.39) C11H22 + H = PXC11H21 + H2 (3.23E-02, 15.40, 4.70) C11H22 + O = PXC10H21 + HCO (3.30E+08, -1.68, 1.45) C11H22 + O = PXC11H21 + OH (7.45E-01, 11.58, 4.17) C11H22 + OH = PXC11H21 + H2O (7.00E+02, 2.21, 2.66) C11H22 + O2 = PXC11H21 + HO2 (2.00E+13, 213.20, 0.00) C11H22 + HO2 = PXC11H21 + H2O2 (1.00E+12, 60.03, 0.00) C11H22 + CH3 = PXC11H21 + CH4 (2.58E-08, 26.05, 6.08) C-------------------------------------------------------------------------------------------------C C----! C----! Reactions of PXC11H23 C----! C----! Beta-scission Reactions of undecyl radicals C----! PXC11H23 (+ M) = C2H4 + PXC9H19 (+ M) (9.12E+11, 114.02, 0.31) LOW (1.80E-57, -2.51, 23.463) TROE (-2.46, 206.0, 28.0, 50000.0) C----! SXC11H23 (+ M) = PXC8H17 + C3H6 (+ M) (6.03E+10, 116.45, 0.84) LOW (1.00E-43, -2.51, 18.591) TROE (-43.32, 200.0, 28.0, 50000.0) C----! S2XC11H23 (+ M) = PXC7H15 + C4H81 (+ M) (2.04E+13, 119.27, 0.04) LOW (3.00E-43, -2.51, 18.430) TROE (-34.47, 208.0, 28.0, 50000.0) C----! S2XC11H23 (+ M) = C10H20 + CH3 (+ M) (9.55E+09, 123.02, 1.08) LOW (5.30E-46, -2.51, 19.133) TROE (-34.36, 210.0, 28.0, 50000.0) C----! C----S3XC11H23 (+ M) = PXC6H13 + C5H10 (+ M) (5.50E+11, 117.56, 0.55) S3XC11H23 (+ M) = C6H13-1 + C5H10-1 (+ M) (5.50E+11, 117.56, 0.55) LOW (3.10E-43, -2.51, 18.418) TROE (-32.13, 207.0, 28.0, 50000.0) C----! S3XC11H23 (+ M) = C9H18 + C2H5 (+ M) (6.76E+09, 113.12, 1.11) LOW (8.20E-43, -2.51, 18.276) TROE (-30.04, 210.0, 28.0, 50000.0) C----! C----S4XC11H23 (+ M) = PXC5H11 + C6H12 (+ M) (5.50E+11, 117.56, 0.55) S4XC11H23 (+ M) = C5H11-1 + C6H12-1 (+ M) (5.50E+11, 117.56, 0.55) LOW (3.10E-43, -2.51, 18.418) TROE (-32.13, 207.0, 28.0, 50000.0) C----! S4XC11H23 (+ M) = C8H16 + nC3H7 (+ M) (5.50E+11, 117.56, 0.55) LOW (3.10E-43, -2.51, 18.418) TROE (-32.13, 207.0, 28.0, 50000.0) C----! S5XC11H23 (+ M) = pC4H9 + C7H14 (+ M) (1.10E+12, 117.56, 0.55) LOW (6.20E-43, -2.51, 18.418) TROE (-32.13, 207.0, 28.0, 50000.0) C----! C----! C----! C----! PXC11H23 + H (+ M) = NC11H24 (+ M) (3.60E+13, 0.00, 0.0) LOW (3.01E+48, 24.31, -9.32) TROE (0.498, 1314.0, 1314.0, 50000.0) C----!PXC11H23+H = PXC9H19+C2H5 3.40E+18 -1.33 5386.0 ! =(nC3H7+H) 0.1 atm C----!PXC11H23+H = PXC9H19+C2H5 3.70E+24 -2.92 12505.0 ! =(nC3H7+H) 1 atm C----!PXC11H23+H = PXC9H19+C2H5 3.10E+27 -3.59 19059.0 ! =(nC3H7+H) 10 atm PXC11H23 + H = PXC9H19 + C2H5 (3.70E+24, 52.35, -2.92) PXC11H23 + H = C11H22 + H2 (1.80E+12, 0.00, 0.0) PXC11H23 + O = PXC10H21 + CH2O (9.60E+13, 0.00, 0.0) PXC11H23 + OH = C11H22 + H2O (2.40E+13, 0.00, 0.0) PXC11H23 + O2 = C11H22 + HO2 (9.00E+10, 0.00, 0.0) PXC11H23 + HO2 = PXC10H21 + OH + CH2O (2.40E+13, 0.00, 0.0) PXC11H23 + HCO = NC11H24 + CO (9.00E+13, 0.00, 0.0) PXC11H23 + CH3 = C11H22 + CH4 (1.10E+13, 0.00, 0.0) C-------------------------------------------------------------------------------------------------C C----! C----! Reactions of SXC11H23 C----! SXC11H23 + H (+ M) = NC11H24 (+ M) (2.40E+13, 0.00, 0.0) LOW (1.70E+58, 46.95, -12.08) TROE (0.649, 1213.1, 1213.1, 13369.7) SXC11H23 + H = PXC9H19 + C2H5 (1.40E+28, 66.62, -3.94) SXC11H23 + H = C11H22 + H2 (3.20E+12, 0.00, 0.0) SXC11H23 + O = CH3CHO + PXC9H19 (9.60E+13, 0.00, 0.0) SXC11H23 + OH = C11H22 + H2O (2.40E+13, 0.00, 0.0) SXC11H23 + O2 = C11H22 + HO2 (1.30E+11, 0.00, 0.0) SXC11H23 + HO2 = CH3CHO + PXC9H19 + OH (2.40E+13, 0.00, 0.0) SXC11H23 + HCO = NC11H24 + CO (1.20E+14, 0.00, 0.0) SXC11H23 + CH3 = CH4 + C11H22 (2.20E+14, 0.00, -0.68) S2XC11H23 + O2 = C11H22 + HO2 (1.30E+11, 0.00, 0.0) S3XC11H23 + O2 = C11H22 + HO2 (1.30E+11, 0.00, 0.0) S4XC11H23 + O2 = C11H22 + HO2 (1.30E+11, 0.00, 0.0) S5XC11H23 + O2 = C11H22 + HO2 (1.30E+11, 0.00, 0.0) C-------------------------------------------------------------------------------------------------C C----! C----! Reactions of NC11H24 C----! PXC10H21 + CH3 = NC11H24 (1.93E+14, 0.00, -0.32) PXC9H19 + C2H5 = NC11H24 (1.88E+14, 0.00, -0.50) PXC8H17 + nC3H7 = NC11H24 (1.88E+14, 0.00, -0.50) PXC7H15 + pC4H9 = NC11H24 (1.88E+14, 0.00, -0.50) C----PXC6H13 + PXC5H11 = NC11H24 (1.88E+14, 0.00, -0.50) C6H13-1 + C5H11-1 = NC11H24 (1.88E+14, 0.00, -0.50) NC11H24 + OH = PXC11H23 + H2O (2.73E+07, 3.63, 1.81) NC11H24 + OH = SXC11H23 + H2O (1.41E+10, 2.11, 0.94) NC11H24 + OH = S2XC11H23 + H2O (1.14E+07, -4.25, 1.81) NC11H24 + OH = S3XC11H23 + H2O (1.12E+12, 3.54, 0.32) NC11H24 + OH = S4XC11H23 + H2O (1.12E+12, 3.54, 0.32) NC11H24 + OH = S5XC11H23 + H2O (5.62E+11, 3.54, 0.32) NC11H24 + O2 = PXC11H23 + HO2 (4.00E+13, 213.20, 0.00) NC11H24 + O2 = SXC11H23 + HO2 (8.00E+13, 199.21, 0.00) NC11H24 + O2 = S2XC11H23 + HO2 (8.00E+13, 199.21, 0.00) NC11H24 + O2 = S3XC11H23 + HO2 (8.00E+13, 199.21, 0.00) NC11H24 + O2 = S4XC11H23 + HO2 (8.00E+13, 199.21, 0.00) NC11H24 + O2 = S5XC11H23 + HO2 (4.00E+13, 199.21, 0.00) NC11H24 + HO2 = PXC11H23 + H2O2 (6.11E+04, 73.24, 2.65) NC11H24 + HO2 = SXC11H23 + H2O2 (1.42E+04, 62.43, 2.77) NC11H24 + HO2 = S2XC11H23 + H2O2 (1.42E+04, 62.43, 2.77) NC11H24 + HO2 = S3XC11H23 + H2O2 (1.42E+04, 62.43, 2.77) NC11H24 + HO2 = S4XC11H23 + H2O2 (1.42E+04, 62.43, 2.77) NC11H24 + HO2 = S5XC11H23 + H2O2 (7.13E+03, 62.43, 2.77) NC11H24 + H = PXC11H23 + H2 (6.45E-02, 15.40, 4.70) NC11H24 + H = SXC11H23 + H2 (6.34E-02, 5.61, 4.65) NC11H24 + H = S2XC11H23 + H2 (6.34E-02, 5.61, 4.65) NC11H24 + H = S3XC11H23 + H2 (6.34E-02, 5.61, 4.65) NC11H24 + H = S4XC11H23 + H2 (6.34E-02, 5.61, 4.65) NC11H24 + H = S5XC11H23 + H2 (3.17E-02, 5.61, 4.65) NC11H24 + O = PXC11H23 + OH (1.49E+00, 11.58, 4.17) NC11H24 + O = SXC11H23 + OH (3.65E+01, 3.45, 3.75) NC11H24 + O = S2XC11H23 + OH (3.65E+01, 3.45, 3.75) NC11H24 + O = S3XC11H23 + OH (3.65E+01, 3.45, 3.75) NC11H24 + O = S4XC11H23 + OH (3.65E+01, 3.45, 3.75) NC11H24 + O = S5XC11H23 + OH (1.82E+01, 3.45, 3.75) NC11H24 + CH3 = PXC11H23 + CH4 (5.16E-08, 26.05, 6.08) NC11H24 + CH3 = SXC11H23 + CH4 (2.82E-07, 19.96, 5.89) NC11H24 + CH3 = S2XC11H23 + CH4 (2.82E-07, 19.96, 5.89) NC11H24 + CH3 = S3XC11H23 + CH4 (2.82E-07, 19.96, 5.89) NC11H24 + CH3 = S4XC11H23 + CH4 (2.82E-07, 19.96, 5.89) NC11H24 + CH3 = S5XC11H23 + CH4 (1.41E-07, 19.96, 5.89) C-------------------------------------------------------------------------------------------------C C----! C----! Reactions of PXC12H23 C----! PXC12H23 + H (+ M) = C12H24 (+ M) (3.60E+13, 0.00, 0.0) LOW (3.01E+48, 24.31, -9.32) TROE (0.498, 1314.0, 1314.0, 50000.0) PXC12H23 + H = CH3 + PXC11H21 (2.00E+21, 46.05, -2.00) PXC12H23 + HO2 = CH2O + OH + PXC11H21 (2.40E+13, 0.00, 0.0) PXC12H23 + HCO = C12H24 + CO (6.00E+13, 0.00, 0.0) C2H4 + PXC10H19 = PXC12H23 (3.00E+11, 30.56, 0.00) C-------------------------------------------------------------------------------------------------C C----! C----! Reactions of C12H24 C----! C12H24 = PXC9H19 + aC3H5 (1.07E+23, 313.77, -2.03) C12H24 = C9H18 + C3H6 (7.08E+06, 225.01, 1.65) C12H24 + H = C2H4 + PXC10H21 (8.00E+21, 46.80, -2.39) C12H24 + H = C3H6 + PXC9H19 (1.60E+22, 46.80, -2.39) C12H24 + H = PXC12H23 + H2 (3.23E-02, 15.40, 4.70) C12H24 + O = PXC11H23 + HCO (3.30E+08, -1.68, 1.45) C12H24 + O = PXC12H23 + OH (7.45E-01, 11.58, 4.17) C12H24 + OH = PXC12H23 + H2O (7.00E+02, 2.21, 2.66) C12H24 + O2 = PXC12H23 + HO2 (2.00E+13, 213.20, 0.00) C12H24 + HO2 = PXC12H23 + H2O2 (1.00E+12, 60.03, 0.00) C12H24 + CH3 = PXC12H23 + CH4 (2.58E-08, 26.05, 6.08) C-------------------------------------------------------------------------------------------------C C----! C----! Reactions of PXC12H25 C----! C----! Beta-scission Reactions of dodecyl radicals C----! PXC12H25 (+ M) = C2H4 + PXC10H21 (+ M) (9.12E+11, 114.02, 0.31) LOW (1.80E-57, -2.51, 23.463) TROE (-2.46, 206.0, 28.0, 50000.0) C----! SXC12H25 (+ M) = C3H6 + PXC9H19 (+ M) (6.03E+10, 116.45, 0.84) LOW (1.00E-43, -2.51, 18.591) TROE (-43.32, 200.0, 28.0, 50000.0) C----! S2XC12H25 (+ M) = C4H81 + PXC8H17 (+ M) (2.04E+13, 119.27, 0.04) LOW (3.00E-43, -2.51, 18.430) TROE (-34.47, 208.0, 28.0, 50000.0) C----! S2XC12H25 (+ M) = C11H22 + CH3 (+ M) (9.55E+09, 123.02, 1.08) LOW (5.30E-46, -2.51, 19.133) TROE (-34.36, 210.0, 28.0, 50000.0) C----! C----S3XC12H25 (+ M) = C5H10 + PXC7H15 (+ M) (5.50E+11, 117.56, 0.55) S3XC12H25 (+ M) = C5H10-1 + PXC7H15 (+ M) (5.50E+11, 117.56, 0.55) LOW (3.10E-43, -2.51, 18.418) TROE (-32.13, 207.0, 28.0, 50000.0) C----! S3XC12H25 (+ M) = C10H20 + C2H5 (+ M) (6.76E+09, 113.12, 1.11) LOW (8.20E-43, -2.51, 18.276) TROE (-30.04, 210.0, 28.0, 50000.0) C----! C----! C----S4XC12H25 (+ M) = C6H12 + PXC6H13 (+ M) (5.50E+11, 117.56, 0.55) S4XC12H25 (+ M) = C6H12-1 + C6H13-1 (+ M) (5.50E+11, 117.56, 0.55) LOW (3.10E-43, -2.51, 18.418) TROE (-32.13, 207.0, 28.0, 50000.0) C----! S4XC12H25 (+ M) = C9H18 + nC3H7 (+ M) (5.50E+11, 117.56, 0.55) LOW (3.10E-43, -2.51, 18.418) TROE (-32.13, 207.0, 28.0, 50000.0) C----! C----S5XC12H25 (+ M) = C7H14 + PXC5H11 (+ M) (5.50E+11, 117.56, 0.55) S5XC12H25 (+ M) = C7H14 + C5H11-1 (+ M) (5.50E+11, 117.56, 0.55) LOW (3.10E-43, -2.51, 18.418) TROE (-32.13, 207.0, 28.0, 50000.0) C----! S5XC12H25 (+ M) = C8H16 + pC4H9 (+ M) (5.50E+11, 117.56, 0.55) LOW (3.10E-43, -2.51, 18.418) TROE (-32.13, 207.0, 28.0, 50000.0) C----! C----! C----! C----! C----! PXC12H25 + H (+ M) = NC12H26 (+ M) (3.60E+13, 0.00, 0.0) LOW (3.01E+48, 24.31, -9.32) TROE (0.498, 1314.0, 1314.0, 50000.0) C----! C----! Reactions of SXC12H25 C----! SXC12H25 + H = PXC10H21 + C2H5 (1.40E+28, 66.62, -3.94) SXC12H25 + H = C12H24 + H2 (3.20E+12, 0.00, 0.0) SXC12H25 + O = CH3CHO + PXC10H21 (9.60E+13, 0.00, 0.0) SXC12H25 + OH = C12H24 + H2O (2.40E+13, 0.00, 0.0) SXC12H25 + O2 = C12H24 + HO2 (1.30E+11, 0.00, 0.0) SXC12H25 + HO2 = CH3CHO + PXC10H21 + OH (2.40E+13, 0.00, 0.0) SXC12H25 + HCO = NC12H26 + CO (1.20E+14, 0.00, 0.0) SXC12H25 + CH3 = CH4 + C12H24 (2.20E+14, 0.00, -0.68) C----! S2XC12H25 + O2 = C12H24 + HO2 (1.30E+11, 0.00, 0.0) S3XC12H25 + O2 = C12H24 + HO2 (1.30E+11, 0.00, 0.0) S4XC12H25 + O2 = C12H24 + HO2 (1.30E+11, 0.00, 0.0) S5XC12H25 + O2 = C12H24 + HO2 (1.30E+11, 0.00, 0.0) C-------------------------------------------------------------------------------------------------C C----!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! C----!Primary -> Secondary H_1,4 shift: ! C----!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! C----! PXC12H25 (+ M) = S3XC12H25 (+ M) (5.13E+00, 70.52, 3.23) LOW (5.10E-44, -2.51, 18.749) TROE (-20.15, 205.0, 28.0, 5000000) C----! PXC11H23 (+ M) = S3XC11H23 (+ M) (5.13E+00, 70.52, 3.23) LOW (5.10E-44, -2.51, 18.749) TROE (-20.15, 205.0, 28.0, 5000000) C----! PXC10H21 (+ M) = S3XC10H21 (+ M) (5.13E+00, 70.52, 3.23) LOW (5.10E-44, -2.51, 18.749) TROE (-20.15, 205.0, 28.0, 5000000) C----! PXC9H19 (+ M) = S3XC9H19 (+ M) (5.13E+00, 70.52, 3.23) LOW (5.10E-44, -2.51, 18.749) TROE (-20.15, 205.0, 28.0, 5000000) C----duplicate PXC8H17 (+ M) = S3XC8H17 (+ M) (5.13E+00, 70.52, 3.23) LOW (5.10E-44, -2.51, 18.749) TROE (-20.15, 205.0, 28.0, 5000000) C----duplicate PXC7H15 (+ M) = S3XC7H15 (+ M) (1.17E+02, 72.20, 2.85) LOW (1.90E-31, -2.50, 14.521) TROE (-8.10, 259.0, 28.0, 5000000) C----! C----PXC6H13 (+ M) = S2XC6H13 (+ M) (6.98E+00, 69.31, 3.20) C----duplicated----C6H13-1 (+ M) = C6H13-3 (+ M) (6.98E+00, 69.31, 3.20) C----duplicated---- LOW (2.00E-26, -2.50, 12.833) C----duplicated---- TROE (-10.14, 307.0, 28.0, 5000000) C----! C----PXC5H11 (+ M) = SXC5H11 (+ M) (1.00E+12, 93.99, 0.00) C5H11-1 (+ M) = C5H11-2 (+ M) (1.00E+12, 93.99, 0.00) LOW (2.00E-26, -2.50, 12.833) TROE (-10.14, 307.0, 28.0, 5000000) C----! C----! C----!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! C----!Primary -> Secondary H_1,5 shift: ! C----!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! C----! PXC12H25 (+ M) = S4XC12H25 (+ M) (2.29E+01, 45.02, 2.82) LOW (9.90E-38, -2.51, 17.215) TROE (-16.33, 200.0, 28.0, 5000000) C----! PXC11H23 (+ M) = S4XC11H23 (+ M) (2.29E+01, 45.02, 2.82) LOW (9.90E-38, -2.51, 17.215) TROE (-16.33, 200.0, 28.0, 5000000) C----! C----duplicate----PXC10H21 (+ M) = S4XC10H21 (+ M) (2.29E+01, 45.02, 2.82) C----duplicate LOW (9.90E-38, -2.51, 17.215) C----duplicate TROE (-16.33, 200.0, 28.0, 5000000) C-----duplicate PXC9H19 (+ M) = S4XC9H19 (+ M) (2.29E+01, 45.02, 2.82) LOW (9.90E-38, -2.51, 17.215) TROE (-16.33, 200.0, 28.0, 5000000) C----! C----duplicate----PXC8H17 (+ M) = S3XC8H17 (+ M) (2.29E+01, 45.02, 2.82) C----duplicate LOW (9.90E-38, -2.51, 17.215) C----duplicate TROE (-16.33, 200.0, 28.0, 5000000) C----duplicate C----duplicate----PXC7H15 (+ M) = S2XC7H15 (+ M) (6.76E+02, 43.56, 2.39) C----duplicate LOW (5.40E-26, -2.51, 13.202) C----duplicate TROE (-25.39, 215.0, 28.0, 5000000) C----! C----PXC6H13 (+ M) = SXC6H13 (+ M) (1.83E+02, 45.88, 2.55) C6H13-1 (+ M) = C6H13-2 (+ M) (1.83E+02, 45.88, 2.55) LOW (5.40E-26, -2.51, 13.087) TROE (-25.38, 215.0, 28.0, 5000000) C----! C----! C----!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! C----C----!Primary -> Secondary H_1,6 shift ! C----!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! C----! PXC12H25 (+ M) = S5XC12H25 (+ M) (2.95E+00, 46.11, 3.08) LOW (3.90E-34, -2.51, 15.855) TROE (-15.24, 216.0, 28.0, 5000000) C----! PXC11H23 (+ M) = S5XC11H23 (+ M) (2.95E+00, 46.11, 3.08) LOW (3.90E-34, -2.51, 15.855) TROE (-15.24, 216.0, 28.0, 5000000) C----! PXC10H21 (+ M) = S4XC10H21 (+ M) (2.95E+00, 46.11, 3.08) LOW (3.90E-34, -2.51, 15.855) TROE (-15.24, 216.0, 28.0, 5000000) C----duplicate C----duplicate----PXC9H19 (+ M) = S3XC9H19 (+ M) (2.95E+00, 46.11, 3.08) C----duplicate LOW (3.90E-34, -2.51, 15.855) C----duplicate TROE (-15.24, 216.0, 28.0, 5000000) C----duplicate PXC8H17 (+ M) = S2XC8H17 (+ M) (2.95E+00, 46.11, 3.08) LOW (3.90E-34, -2.51, 15.855) TROE (-15.24, 216.0, 28.0, 5000000) C----! PXC7H15 (+ M) = SXC7H15 (+ M) (2.45E+02, 52.33, 2.51) LOW (3.30E-30, -2.51, 14.309) TROE (-27.19, 220.0, 28.0, 5000000) C----! C----! C----!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! C----!Secondary -> Secondary H_1,4 shift ! C----!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! C----! S3XC12H25 (+ M) = S5XC12H25 (+ M) (1.41E+00, 67.58, 3.32) LOW (5.20E-30, -2.51, 14.079) TROE (-21.93, 219.0, 28.0, 5000000) C----! S2XC12H25 (+ M) = S5XC12H25 (+ M) (1.41E+00, 67.58, 3.32) LOW (5.20E-30, -2.51, 14.079) TROE (-21.93, 219.0, 28.0, 5000000) C----duplicate SXC12H25 (+ M) = S4XC12H25 (+ M) (1.41E+00, 67.58, 3.32) LOW (5.20E-30, -2.51, 14.079) TROE (-21.93, 219.0, 28.0, 5000000) C----! S3XC11H23 (+ M) = S4XC11H23 (+ M) (1.41E+00, 67.58, 3.32) LOW (5.20E-30, -2.51, 14.079) TROE (-21.93, 219.0, 28.0, 5000000) C----! S2XC11H23 (+ M) = S5XC11H23 (+ M) (1.41E+00, 67.58, 3.32) LOW (5.20E-30, -2.51, 14.079) TROE (-21.93, 219.0, 28.0, 5000000) C----! SXC11H23 (+ M) = S4XC11H23 (+ M) (1.41E+00, 67.58, 3.32) LOW (5.20E-30, -2.51, 14.079) TROE (-21.93, 219.0, 28.0, 5000000) C----duplicate S4XC10H21 (+ M) = S2XC10H21 (+ M) (1.41E+00, 67.58, 3.32) LOW (5.20E-30, -2.51, 14.079) TROE (-21.93, 219.0, 28.0, 5000000) C----! C----duplicate----S4XC10H21 (+ M) = SXC10H21 (+ M) (1.41E+00, 67.58, 3.32) C----duplicate LOW (5.20E-30, -2.51, 14.079) C----duplicate TROE (-21.93, 219.0, 28.0, 5000000) C----duplicate SXC9H19 (+ M) = S4XC9H19 (+ M) (1.41E+00, 67.58, 3.32) LOW (5.20E-30, -2.51, 14.079) TROE (-21.93, 219.0, 28.0, 5000000) C----! S3XC9H19 (+ M) = S2XC9H19 (+ M) (1.41E+00, 67.58, 3.32) LOW (5.20E-30, -2.51, 14.079) TROE (-21.93, 219.0, 28.0, 5000000) C----! SXC8H17 (+ M) = S3XC8H17 (+ M) (1.41E+00, 67.58, 3.32) LOW (5.20E-30, -2.51, 14.079) TROE (-21.93, 219.0, 28.0, 5000000) C----! SXC7H15 (+ M) = S2XC7H15 (+ M) (2.45E+01, 75.80, 3.09) LOW (1.30E-32, -2.51, 14.834) TROE (-28.41, 219.0, 28.0, 5000000) C----! C----! C----!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! C----!Secondary -> Secondary H_1,5 shift ! C----!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! C----! C----duplicate----SXC12H25 (+ M) = S5XC12H25 (+ M) (1.86E+00, 55.25, 3.27) C----duplicate LOW (3.00E-27, -2.51, 13.481) C----duplicate TROE (-19.70, 215.0, 28.0, 5000000) C----duplicate C----duplicate----S2XC12H25 (+ M) = S5XC12H25 (+ M) (1.86E+00, 55.25, 3.27) C----duplicate LOW (3.00E-27, -2.51, 13.481) C----duplicate TROE (-19.70, 215.0, 28.0, 5000000) C----duplicate S3XC12H25 (+ M) = S4XC12H25 (+ M) (1.86E+00, 55.25, 3.27) LOW (3.00E-27, -2.51, 13.481) TROE (-19.70, 215.0, 28.0, 5000000) C----! SXC11H23 (+ M) = S5XC11H23 (+ M) (1.86E+00, 55.25, 3.27) LOW (3.00E-27, -2.51, 13.481) TROE (-19.70, 215.0, 28.0, 5000000) C----! S2XC11H23 (+ M) = S4XC11H23 (+ M) (1.86E+00, 55.25, 3.27) LOW (3.00E-27, -2.51, 13.481) TROE (-19.70, 215.0, 28.0, 5000000) C----! S2XC10H21 (+ M) = S3XC10H21 (+ M) (1.86E+00, 55.25, 3.27) LOW (3.00E-27, -2.51, 13.481) TROE (-19.70, 215.0, 28.0, 5000000) C----! SXC10H21 (+ M) = S4XC10H21 (+ M) (1.86E+00, 55.25, 3.27) LOW (3.00E-27, -2.51, 13.481) TROE (-19.70, 215.0, 28.0, 5000000) C----duplicate C----duplicate----SXC9H19 (+ M) = S2XC9H19 (+ M) (1.86E+00, 55.25, 3.27) C----duplicate LOW (3.00E-27, -2.51, 13.481) C----duplicate TROE (-19.70, 215.0, 28.0, 5000000) C----duplicate SXC8H17 (+ M) = S2XC8H17 (+ M) (1.86E+00, 55.25, 3.27) LOW (3.00E-27, -2.51, 13.481) TROE (-19.70, 215.0, 28.0, 5000000) C----! C----!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! C----!Secondary -> Secondary H_1,6 shift ! C----!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! C----! S2XC12H25 (+ M) = S4XC12H25 (+ M) (2.95E+00, 53.86, 3.08) LOW (3.90E-34, 5.18, 15.855) TROE (-15.24, 216.0, 28.0, 5000000) C----! SXC12H25 (+ M) = S5XC12H25 (+ M) (2.95E+00, 53.86, 3.08) LOW (3.90E-34, 5.18, 15.855) TROE (-15.24, 216.0, 28.0, 5000000) C----duplicate S2XC11H23 (+ M) = S3XC11H23 (+ M) (2.95E+00, 53.86, 3.08) LOW (3.90E-34, 5.18, 15.855) TROE (-15.24, 216.0, 28.0, 5000000) C----! C----duplicate----SXC11H23 (+ M) = S4XC11H23 (+ M) (2.95E+00, 53.86, 3.08) C----duplicate LOW (3.90E-34, 5.18, 15.855) C----duplicate TROE (-15.24, 216.0, 28.0, 5000000) C----duplicate SXC10H21 (+ M) = S3XC10H21 (+ M) (2.95E+00, 53.86, 3.08) LOW (3.90E-34, 5.18, 15.855) TROE (-15.24, 216.0, 28.0, 5000000) C----! SXC9H19 (+ M) = S2XC9H19 (+ M) (2.95E+00, 53.86, 3.08) LOW (3.90E-34, 5.18, 15.855) TROE (-15.24, 216.0, 28.0, 5000000) C----duplicate C--------------------------------------------------------------------------------------C C----! C----! C----! Reactions of NC12H26 C----! PXC11H23 + CH3 = NC12H26 (1.93E+14, 0.00, -0.32) PXC10H21 + C2H5 = NC12H26 (1.88E+14, 0.00, -0.50) PXC9H19 + nC3H7 = NC12H26 (1.88E+14, 0.00, -0.50) PXC8H17 + pC4H9 = NC12H26 (1.88E+14, 0.00, -0.50) C----PXC7H15 + PXC5H11 = NC12H26 (1.88E+14, 0.00, -0.50) PXC7H15 + C5H11-1 = NC12H26 (1.88E+14, 0.00, -0.50) C----PXC6H13 + PXC6H13 = NC12H26 (1.88E+14, 0.00, -0.50) C6H13-1 + C6H13-1 = NC12H26 (1.88E+14, 0.00, -0.50) NC12H26 + OH = PXC12H25 + H2O (2.73E+07, 3.63, 1.81) NC12H26 + OH = SXC12H25 + H2O (1.41E+10, 2.11, 0.94) NC12H26 + OH = S2XC12H25 + H2O (1.14E+07, -4.25, 1.81) NC12H26 + OH = S3XC12H25 + H2O (1.12E+12, 3.54, 0.32) NC12H26 + OH = S4XC12H25 + H2O (1.12E+12, 3.54, 0.32) NC12H26 + OH = S5XC12H25 + H2O (1.12E+12, 3.54, 0.32) NC12H26 + O2 = PXC12H25 + HO2 (4.00E+13, 213.20, 0.00) NC12H26 + O2 = SXC12H25 + HO2 (8.00E+13, 199.21, 0.00) NC12H26 + O2 = S2XC12H25 + HO2 (8.00E+13, 199.21, 0.00) NC12H26 + O2 = S3XC12H25 + HO2 (8.00E+13, 199.21, 0.00) NC12H26 + O2 = S4XC12H25 + HO2 (8.00E+13, 199.21, 0.00) NC12H26 + O2 = S5XC12H25 + HO2 (8.00E+13, 199.21, 0.00) NC12H26 + HO2 = PXC12H25 + H2O2 (6.11E+04, 73.24, 2.65) NC12H26 + HO2 = SXC12H25 + H2O2 (1.42E+04, 62.43, 2.77) NC12H26 + HO2 = S2XC12H25 + H2O2 (1.42E+04, 62.43, 2.77) NC12H26 + HO2 = S3XC12H25 + H2O2 (1.42E+04, 62.43, 2.77) NC12H26 + HO2 = S4XC12H25 + H2O2 (1.42E+04, 62.43, 2.77) NC12H26 + HO2 = S5XC12H25 + H2O2 (1.42E+04, 62.43, 2.77) NC12H26 + H = PXC12H25 + H2 (6.45E-02, 15.40, 4.70) NC12H26 + H = SXC12H25 + H2 (6.34E-02, 5.61, 4.65) NC12H26 + H = S2XC12H25 + H2 (6.34E-02, 5.61, 4.65) NC12H26 + H = S3XC12H25 + H2 (6.34E-02, 5.61, 4.65) NC12H26 + H = S4XC12H25 + H2 (6.34E-02, 5.61, 4.65) NC12H26 + H = S5XC12H25 + H2 (6.34E-02, 5.61, 4.65) NC12H26 + O = PXC12H25 + OH (1.49E+00, 11.58, 4.17) NC12H26 + O = SXC12H25 + OH (3.65E+01, 3.45, 3.75) NC12H26 + O = S2XC12H25 + OH (3.65E+01, 3.45, 3.75) NC12H26 + O = S3XC12H25 + OH (3.65E+01, 3.45, 3.75) NC12H26 + O = S4XC12H25 + OH (3.65E+01, 3.45, 3.75) NC12H26 + O = S5XC12H25 + OH (3.65E+01, 3.45, 3.75) NC12H26 + CH3 = PXC12H25 + CH4 (5.16E-08, 26.05, 6.08) NC12H26 + CH3 = SXC12H25 + CH4 (2.82E-07, 19.96, 5.89) NC12H26 + CH3 = S2XC12H25 + CH4 (2.82E-07, 19.96, 5.89) NC12H26 + CH3 = S3XC12H25 + CH4 (2.82E-07, 19.96, 5.89) NC12H26 + CH3 = S4XC12H25 + CH4 (2.82E-07, 19.96, 5.89) NC12H26 + CH3 = S5XC12H25 + CH4 (2.82E-07, 19.96, 5.89) C----------------------------------------------------------------------------------------------C C----! C----! C----! Low T of C12 (Global) C----! C----09.03.2016----PXC12H25 + O2 = PC12H25O2 (3.00E+48, 41.86, -11.66) 10000.0 ! 10HW Fit C----09.03.2016----SXC12H25 + O2 = PC12H25O2 (3.00E+48, 41.86, -11.66) 10000.0 ! 10HW Fit C----09.03.2016----S2XC12H25 + O2 = PC12H25O2 (3.00E+48, 41.86, -11.66) 10000.0 ! 10HW Fit C----09.03.2016----S3XC12H25 + O2 = PC12H25O2 (3.00E+48, 41.86, -11.66) 10000.0 ! 10HW Fit C----09.03.2016----S4XC12H25 + O2 = PC12H25O2 (3.00E+48, 41.86, -11.66) 10000.0 ! 10HW Fit C----09.03.2016----S5XC12H25 + O2 = PC12H25O2 (3.00E+48, 41.86, -11.66) 10000.0 ! 10HW Fit C----! C----09.03.2016----PC12H25O2 => P12OOHX2 (2.00E+12, 71.23, 0.00) 17017.2 C----09.03.2016----P12OOHX2 => PC12H25O2 (1.00E+11, 52.33, 0.00) 12500.0 C----09.03.2016----P12OOHX2 = C12H24 + HO2 (8.50E+12, 107.05, 0.00) 25573.6 C----09.03.2016----P12OOHX2 + O2 => OC12OOH + OH (4.00E+11, 0.00, 0.00) 0. C----09.03.2016----OC12OOH => CH2O + 4C2H4 + C2H5 + OH + CO (7.00E+14, 176.08, 0.00) 42065.0 C----! C----! C----! C----! C----! END OF USC MECH II C----! C-----------------------------------------------------------------------------C C-----2014----CH + O = CHO+ + E- (9.030E+10, 0.00, 0.0) C----2019----CH + O = HCO+ + E- (2.530E+11, 7.06, 0.0) C----2019----HCO+ + H2O = H3O+ + CO (9.030E+15, 0.00, 0.0) C----2019----H3O+ + E- = H2O + H (4.577E+22, 0.00, -1.6) C-----------------------------------------------------------------------------C NACL + M = NA + CL + M (5.00E+14, 334.9, 0.0) NA + M = NA+ + E- + M (1.87E+15, 494.0, 0.5) NACL + M = NA+ + CL- + M (4.94E+22, 561.0, -2.00) H3O+ + NA = NA+ + H2O + H (6.62E+15, 0.0, 0.0) C---------------------IONIZATION----------------------------------------------C C-----------------------------------------------------------------------------C C-----------------------------------------------------------------------------C C-----------------------------------------------------------------------------C C-----------------------------------------------------------------------------C C-----------------------------------------------------------------------------C C-----------------------------------------------------------------------------C C-----------------------------------------------------------------------------C C-----2014----CH + O = CHO+ + E- (9.030E+10, 0.00, 0.0) C----2019----CH + O = CHO+ + E- (2.530E+11, 7.06, 0.0) C-----------------------------------------------------------------------------C CH + O = HCO+ + E- (2.512E+11, 7.12, 0.0) C-----------------------------------------------------------------------------C C----2019----CHO+ + H2O = H3O+ + CO (9.030E+15, 0.00, 0.0) C-----------------------------------------------------------------------------C HCO+ + H2O = H3O+ + CO (2.598E+16, 0.000, -0.500) C-----------------------------------------------------------------------------C C----2019----H3O+ + E- = H2O + H (4.577E+22, 0.00, -1.6) C-----------------------------------------------------------------------------C H3O+ + E- = H2O + H (2.291E+18, 0.000, -0.500) C-----------------------------------------------------------------------------C H3O+ + E- = OH + H + H (7.949E+21, 0.000, -1.370) C-----------------------------------------------------------------------------C H3O+ + E- = H2 + OH (1.253E+19, 0.000, -0.500) C-----------------------------------------------------------------------------C H3O+ + E- = O + H2 + H (6.000E+17, 0.000, -0.300) C-----------------------------------------------------------------------------C HCO+ + E- = CO + H (7.400E+18, 0.000, -0.680) C-----------------------------------------------------------------------------C HCO+ + C2H5OH = H3O+ + CO + C2H4 (6.000E+14, 0.000, 0.000) C-----------------------------------------------------------------------------C H3O+ + C = HCO+ + H2 (6.022E+12, 0.000, 0.000) C-----------------------------------------------------------------------------C HCO+ + CH2CO = C2H3O+ + CO (1.878E+16, 0.000, -0.048) C-----------------------------------------------------------------------------C HCO+ + CH3 = C2H3O+ + H (7.763E+14, 0.000, -0.006) C-----------------------------------------------------------------------------C C2H3O+ + E- = CH2CO + H (3.129E+18, 0.000, -0.500) C-----------------------------------------------------------------------------C H3O+ + CH2CO = C2H3O+ + H2O (1.200E+15, 0.000, 0.000) C-----------------------------------------------------------------------------C C2H3O+ + E- = CO + CH3 (3.129E+18, 0.000, -0.500) C-----------------------------------------------------------------------------C C2H3O+ + O = HCO+ + CH2O (2.000E+14, 0.000, 0.000) C-----------------------------------------------------------------------------C HCO+ + CH3OH = CH5O+ + CO (2.816E+16, 0.000, -0.500) C-----------------------------------------------------------------------------C H3O+ + CH3OH = CH5O+ + H2O (2.607E+16, 0.000, -0.500) C-----------------------------------------------------------------------------C CH5O+ + E- = CH3OH + H (4.653E+17, 0.000, -0.590) C-----------------------------------------------------------------------------C CH5O+ + CH2CO = C2H3O+ + CH3OH (1.486E+15, -0.347, -0.077) C-----------------------------------------------------------------------------C C-----------------------------------------------------------------------------C CH + C2H2 = C3H3+ + E- (1.00E+10, 41.86, 0.000) C-----------------------------------------------------------------------------C C-------------CHV + C2H2 = C3H3+ + E- (2.00E+11, 0.000, 0.000) CHV + C2H2 <=> C3H3+ + E- (2.00E+11, 0.000, 0.000 ) C-----------------------------------------------------------------------------C O + C3H3+ = HCO+ + C2H2 (1.20E+15, 0.000, 0.000) C-----------------------------------------------------------------------------C CH2 + HCO+ = CO + CH3+ (5.18E+15, 0.000, 0.000) C-----------------------------------------------------------------------------C CH3+ + HCO = HCO+ + CH3 (4.59E+16, 0.000, -0.500) C-----------------------------------------------------------------------------C CH3+ + CH2O = HCO+ + CH4 (1.67E+17, 0.000, -0.500) C-----------------------------------------------------------------------------C CH3+ + O = HCO+ + H2 (2.41E+15, 0.000, 0.000) C-----------------------------------------------------------------------------C CH2 + H3O+ = H2O + CH3+ (5.66E+15, 0.000, 0.000) C-----------------------------------------------------------------------------C H3O+ + C3H2 = C3H3+ + H2O (3.13E+17, 0.000, -0.500) C-----------------------------------------------------------------------------C CH3+ + C2H3 = C3H3+ + H2 + H (1.04E+16, 0.000, -0.500) C-----------------------------------------------------------------------------C C3H3+ + E- => C3H2 + H (7.30E+19, 0.000, -0.500) C-----------------------------------------------------------------------------C CH3+ + C2H2 = C3H3+ + H2 (2.17E+15, 0.000, 0.000) C-----------------------------------------------------------------------------C C-----------C3H3+ + H2O => C2H3O+ + CH2 (7.24E+14, 0.000, 0.000) C3H3+ + H2O = C2H3O+ + CH2 (7.24E+14, 0.000, 0.000) C-----------------------------------------------------------------------------C H3O+ + C2H2 = C2H3O+ + H2 (8.39E+15, 0.000, 0.000) C-----------------------------------------------------------------------------C C2H3O+ + CH = C3H3+ + OH (3.98E+14, 0.000, -0.01) C-----------------------------------------------------------------------------C C2H3O+ + C2H2 = C3H3+ + CO + H2 (6.45E+14, 0.000, 0.000) C-----------------------------------------------------------------------------C CH5O+ + C2H2 = C3H3+ + H2O + H2 (6.92E+14, 0.000, 0.000) C-----------------------------------------------------------------------------C C----------NEGATIVE IONS Prager 2007------------------------------------------C C-----------------------------------------------------------------------------C C-----------------------------------------------------------------------------C O2- + H2 = H2O2 + E- (6.022E+14, 0.000, 0.000) C-----------------------------------------------------------------------------C O2- + H = HO2 + E- (7.226E+14, 0.000, 0.000) C-----------------------------------------------------------------------------C O2- + OH = OH- + O2 (6.022E+13, 0.000, 0.000) C-----------------------------------------------------------------------------C O2- + H = OH- + O (1.084E+15, 0.000, 0.000) C-----------------------------------------------------------------------------C OH- + O = HO2 + E- (1.204E+14, 0.000, 0.000) C-----------------------------------------------------------------------------C OH- + H = H2O + E- (1.084E+15, 0.000, 0.000) C-----------------------------------------------------------------------------C OH- + C = HCO + E- (3.001E+14, 0.000, 0.000) C-----------------------------------------------------------------------------C OH- + CH = CH2O + E- (3.001E+14, 0.000, 0.000) C-----------------------------------------------------------------------------C OH- + CH3 = CH3OH + E- (6.022E+14, 0.000, 0.000) C-----------------------------------------------------------------------------C CO3- + H = OH- + CO2 (1.020E+14, 0.000, 0.000) C-----------------------------------------------------------------------------C CO3- + O = O2- + CO2 (4.600E+13, 0.000, 0.000) C-----------------------------------------------------------------------------C CHO2- + H = CO2 + H2 + E- (1.159E+14, 0.000, 0.000) C-----------------------------------------------------------------------------C OH- + HCO = CHO2- + H (2.959E+15, -0.44, -0.140) C-----------------------------------------------------------------------------C O- + C = CO + E- (3.011E+14, 0.000, 0.000) C-----------------------------------------------------------------------------C O- + H2 = OH- + H (1.987E+13, 0.000, 0.000) C-----------------------------------------------------------------------------C O- + CH4 = OH- + CH3 (6.022E+13, 0.000, 0.000) C-----------------------------------------------------------------------------C O- + H2O = OH- + OH (8.431E+14, 0.000, 0.000) C-----------------------------------------------------------------------------C O- + CH2O = OH- + HCO (5.601E+14, 0.000, 0.000) C-----------------------------------------------------------------------------C O- + CH2O = CHO2- + H (1.307E+15, 0.000, 0.000) C-----------------------------------------------------------------------------C O- + C2H6 = C2H5 + OH- (6.130E+15, 0.000, -0.500) C-----------------------------------------------------------------------------C O- + H = OH + E- (3.011E+14, 0.000, 0.000) C-----------------------------------------------------------------------------C O- + H2 = H2O + E- (4.215E+14, 0.000, 0.000) C-----------------------------------------------------------------------------C O- + CH = HCO + E- (3.011E+14, 0.000, 0.000) C-----------------------------------------------------------------------------C O- + CH2 = CH2O + E- (3.011E+14, 0.000, 0.000) C-----------------------------------------------------------------------------C O- + CO = CO2 + E- (3.914E+14, 0.000, 0.000) C-----------------------------------------------------------------------------C O- + O = O2 + E- (8.431E+13, 0.000, 0.000) C-----------------------------------------------------------------------------C O- + C2H2 = CH2CO + E- (7.226E+14, 0.000, 0.000) C-----------------------------------------------------------------------------C O- + H2O = H2O2 + E- (3.613E+11, 0.000, 0.000) C-----------------------------------------------------------------------------C O2- + O = O- + O2 (1.987E+14, 0.000, 0.000) C-----------------------------------------------------------------------------C O2- + C2H3O+ = O2 + CH2CHO (2.090E+18, 0.000, -0.500) C-----------------------------------------------------------------------------C O2- + C2H3O+ = O2 + CH2CO + H (1.000E+18, 0.000, 0.000) C-----------------------------------------------------------------------------C O2- + CH5O+ = O2 + CH3 + H2O (1.000E+18, 0.000, 0.000) C-----------------------------------------------------------------------------C O- + C2H3O+ = O + CH2CHO (2.090E+18, 0.000, -0.500) C-----------------------------------------------------------------------------C O- + C2H3O+ = O + CH2CO + H (1.000E+18, 0.000, 0.000) C-----------------------------------------------------------------------------C O- + C2H3O+ = O + CH3CO (1.000E+18, 0.000, 0.000) C-----------------------------------------------------------------------------C O- + CH5O+ = O + CH3 + H2O (1.000E+18, 0.000, 0.000) C-----------------------------------------------------------------------------C CHO3- + C2H3O+ = CH2CHO + CO2 + OH (2.000E+18, 0.000, 0.000) C-----------------------------------------------------------------------------C CHO3- + CH5O+ = CH3OH + H2O + CO2 (2.000E+18, 0.000, 0.000) C-----------------------------------------------------------------------------C O2 + E- + O = O2- + O (3.627E+16, 0.000, 0.000) C-----------------------------------------------------------------------------C O2 + E- + O2 = O2- + O2 (1.523E+21, 4.99, -1.000) C-----------------------------------------------------------------------------C O2 + E- + H2O = O2- + H2O (5.077E+18, 0.000, 0.000) C-----------------------------------------------------------------------------C O2 + E- + N2 = O2- + N2 (3.590E+21, 0.58, -2.000) C-----------------------------------------------------------------------------C E- + OH + M = OH- + M (1.088E+17, 0.000, 0.000) C----H2/1.0/ H2O/6.5/ O2/0.4/ N2/0.4/ CO/0.75/ CO2/1.5/ CH4/3.0/ C-----------------------------------------------------------------------------C OH- + CO2 + O2 = CHO3- + O2 (2.760E+20, 0.000, 0.000) C-----------------------------------------------------------------------------C OH- + CO2 + H2O = CHO3- + H2O (1.104E+21, 0.000, 0.000) C-----------------------------------------------------------------------------C E- + O + O2 = O- + O2 (3.627E+16, 0.000, 0.000) C-----------------------------------------------------------------------------C E- + O + O = O- + O (3.021E+17, 0.000, 0.000) C-----------------------------------------------------------------------------C O- + CO2 + O2 = CO3- + O2 (1.123E+20, 0.000, 0.000) C-----------------------------------------------------------------------------C CO3- + OH = CO2 + HO2 + E- (3.55E+15, 0.000, -0.25) C-----------------------------------------------------------------------------C CHO3- + OH = CO3- + H2O (3.50E+15, 0.000, -0.25) C-----------------------------------------------------------------------------C C-----------------------------------------------------------------------------C C----------------------OHV---2019---------------------------------------------C C-----------------------------------------------------------------------------C C-----------------------------------------------------------------------------C H + O + M <=> OHV + M (1.5E+13, 5.975, 0.00) C----------H2 / 1.000 / H2O / 6.500 / O2 / 0.400 / N2 / 0.400 / AR / 0.350 / OHV + H2O <=> OH + H2O (5.93E+12, -3.59988, 5.0E-1) OHV + H2 <=> OH + H2 (2.95E+12, -1.8584952, 5.0E-1) OHV + N2 <=> OH + N2 (1.08E+11, -5.1987636, 5.0E-1) OHV + OH <=> OH + OH (6.01E+12, -3.1979512, 5.0E-1) OHV + H <=> OH + H (1.31E+12, -0.6990286, 5.0E-1) OHV + AR <=> OH + AR (1.69E+12, 17.308283, 0.00) OHV <=> OH (1.45E+6, 0.00, 0.00) OHV + O2 <=> OH + O2 (2.10E+12, -2.0008124, 5.0E-1) OHV + CO2 <=> OH + CO2 (2.75E+12, -4.0518544, 5.0E-1) OHV + CO <=> OH + CO (3.23E+12, -3.2942246, 5.0E-1) OHV + CH4 <=> OH + CH4 (3.36E+12, -2.657983, 5.0E-1) CH + O2 <=> CO + OHV (4.04E+13, 0.00, 0.00) C-----------------------------------------------------------------------------C C----------CHV---2019---------------------------------------------------------C C-----------------------------------------------------------------------------C CHV + AR <=> CH + AR (4.00E+11, 0.00, 5.0E-1) CHV + H2O <=> CH + H2O (5.30E+13, 0.00, 0.00) CHV + CO <=> CH + CO (2.44E+12, 0.00, 5.0E-1) CHV + CO2 <=> CH + CO2 (2.41E-1, -7.0907452, 4.3) CHV + O2 <=> CH + O2 (2.48E+6, -7.199576, 2.14) CHV + H2 <=> CH + H2 (1.47E+14, 5.6968738, 0.00) CHV + CH4 <=> CH + CH4 (1.73E+13, 0.6990286, 0.00) CHV <=> CH (1.86E+6, 0.00, 0.00) CHV + N2 <=> CH + N2 (3.03E+2, -1.5947898, 3.4) C + H + M <=> CHV + M (6.00E+14, 29.049452, 0.00) C2H + O2 <=> CO2 + CHV (2.17E+10, 0.00, 0.00) C2H + O <=> CO + CHV (6.20E+12, 0.00, 0.00) C----- END OF REACTION SYSTEM -------C C----- END OF REACTION SYSTEM -------C C-----------------------------------------------------------------------------C C-----------------------------------------------------------------------------C C-----------------------------------------------------------------------------C *GALERKIN PROJEKTION C[] 1 CH[] 1 S[] 1 *INITIAL CONCENTRATIONS (1) CH4 0.05 AR 0.95 *RHO VALUES ( 0 ) *ENTHALPY COEFFICIENTS *ACCURACY 1.0D-06 *INTEGRATION BOUNDS 0.0 0.001420 *OUTPUT POINTS 0 *PRINT PARAMETER 6 *DISTRIBUTION OUTPUT 1 80 8 *C(TIME) OUTPUT 72 0 CH4 C2H2 C2H4 aC3H4 pC3H4 C4H2 C2H6 CO CO2 H2 H2O C2H2 CO3- CH O O2 C2H2 C4H4 A1 C2H4 C4H4 nC4H5 iC4H5 C4H6 C5H2 c-C5H3 C6H C6H2 n-C6H3 C6H8 A1 A1- C5H6 C5H5 C6H5O C6H5OH C5H5O-13 C5H4OH n-A1C2H2 i-A1C2H2 A1C2H3 A1C2H A1C2H* A1C2H- A1C2H)2 A2 A2-1 A2-2 A3-1 naphthyne A3 A3C2H A3C2H2 P2 P2- A4 A4- A2 A2R5 A2C2HB A2C2HA H2O2 HO2 C2H HCCO CH C2 C3 C4 C[] 1 1 1 1 0 0 CH[] 1 1 1 1 0 0 S[] 1 1 1 1 0 0 *RFA 1 *FUEL (1) 5.000D-2 1.D0 1 2 3