!A Multi-Component Wide Distillation Fuel (Covering Gasoline, Jet Fuel and Diesel Fuel) Mechanism for Combustion and PAH Prediction !Shuojin Ren, Sage L. Kokjohn, Zhi Wang, Haoye Liu, Buyu Wang, Jianxin Wang !Submitted to Fuel ELEMENTS h c o n ar END SPECIES nc7h16 o2 n2 co2 h2o co h2 oh h2o2 ho2 h o ch3o ch2o hco ch ch2 ch3 ch4 c2h2 c2h3 c2h4 c2h5 hcco ch2co ch3co ch3cho ch2cho ch3o2 ch3oh ch2oh ch3o2h c2h6 c3h3 ic8h18 c3h4 c3h5 c3h6 nc3h7 c4h8 pc4h9 c5h10 nc3h7cho nc3h7co c7h15-2 c7h15o2-2 c7h14ooh2-4 c7h14ooh2-4o2 nc7ket24 ac8h17 ac8h17o2 ac8h16ooh-b ic8eterab ac8h16ooh-bo2 ic8ketab ic4h9 tc4h9 ic4h8 ic4h7 ic4h7o ic4h6oh ic3h7cho ic3h7co ic3h7 ic3h5cho ic3h5co ch2cch2oh tc3h6cho tc3h6o2cho tc3h6o2hco ch3coch3 ch3coch2 ch3coch2o2 c3ket21 c7h8 c6h5ch2 c6h4ch3 oc6h4ch3 hoc6h4ch3 oc6h4o c6h5oh c6h5ch2oo c6h5ch2o c6h5cho c6h5co c2h3co c2h5oh pc2h4oh sc2h4oh c2h5o c2h3oh c10h22 c10h21 c10h21oo c10h20ooh c10h20 ooc10h20ooh c10ket c12h26 c12h25 c12h25oo c12h24ooh c12h24 ooc12h24ooh c12ket c16h34 c16h33 c16h33oo c16h32ooh c16h32 ooc16h32ooh c16ket c5h11co jc8h16 chx chxrad chxro2 chxro ochxrro oc5h8cho choco chxdooh chxdo hooc5h8cho cyc6h9 cyc6h8 c6h11 c4h6ooh c2h3cho c3h6cho cychexene c4h6 tc4h7 c4h7o mch mchrad mch2o mch2oo mch2ooh mch2qj mchyo chxch2 chxch2oo chxjch2q chxdch2 c6h11cho c6h11co c3h6co c3h6coch3 mche mchje mchde mchjde c6h12cho n n2o no no2 c2h c3h2 c4h2 c4h3 c4h4 ic4h5 c5h5 c6h5o A1- A2- A1c2h- A1c2h A1c2h3 A2r5 A3- A1 A2 A3 A4 ar END REACTIONS MOLES CAL/MOLE !==============nC7H16=============== nc7h16<=>h+c7h15-2 1.300e+88 -21.01 1.395e+05 rev/ 2.263e+83 -20.31 4.083e+04 / nc7h16+h<=>c7h15-2+h2 2.600e+06 2.40 4.471e+03 rev/ 1.807e+01 3.38 9.318e+03 / nc7h16+o<=>c7h15-2+oh 9.540e+04 2.71 2.106e+03 rev/ 3.481e-01 3.67 5.541e+03 / nc7h16+oh<=>c7h15-2+h2o 1.90e+06 2.00 -5.960e+02 rev/ 3.624e+02 2.87 1.914e+04 / nc7h16+ho2<=>c7h15-2+h2o2 2.8e+03 3.37 1.372e+04 rev/ 3.487e-01 3.66 2.562e+03 / nc7h16+o2<=>c7h15-2+ho2 2.800e+13 0.00 5.015e+04 rev/ 1.000e+09 0.63 3.090e+02 / c7h15-2<=>pc4h9+c3h6 3.25e+19 -1.79 3.136e+04 rev/ 1.000e+11 0.00 8.200e+03 / c7h15o2-2<=>c7h15-2+o2 1.357e+23 -2.36 3.767e+04 rev/ 2.340e+12 0.00 0.000e+00 / c7h15o2-2<=>c7h14ooh2-4 6.00e+10 0.00 2.045e+04 c7h14ooh2-4o2<=>c7h14ooh2-4+o2 1.389e+23 -2.38 3.760e+04 rev/ 7.540e+12 0.00 0.000e+00 / c7h14ooh2-4o2<=>nc7ket24+oh 1.250e+10 0.00 1.745e+04 nc7ket24<=>nc3h7cho+ch3coch2+oh 2.500e+16 0.00 3.900e+04 rev/ 0.000e+00 0.00 0.000e+00 / c7h14ooh2-4<=>oh+ch3cho+c5h10 1.548e+12 0.59 3.009e+04 rev/ 0.000e+00 0.00 0.000e+00 / !===============iC8H18================== ic8h18=tc4h9+ic4h9 1.5E30 -3.925 8.415E4 REV/3.59E14 -7.5E-1 0.0E0/ ic8h18+h=ac8h17+h2 7.341E5 2.768 8.147E3 REV/5.1E1 3.404E0 1.048E4/ ic8h18+oh=ac8h17+h2o 7.5E6 1.8 1.431E3 ic8h18+ho2=ac8h17+h2o2 2.0E3 3.59 1.716E4 ic8h18+o2=ac8h17+ho2 6.3E13 0.0 5.076E4 REV/2.296E10 2.88E-1 -1.592E3/ ic8h18+o=ac8h17+oh 8.55E3 3.05 3.123E3 REV/3.118E-1 3.666E0 4.048E3/ ic8h18=ac8h17+h 5.748E17 -0.36 1.012E5 REV/1.0E14 0.0E0 0.0E0/ ic4h8+ic4h9=ac8h17 6.09E2 2.48 8.52E3 REV/1.0E14 -1.4E-1 2.678E4/ ac8h17o2=ac8h17+o2 3.465E20 -1.653 3.572E4 REV/4.52E12 0.0E0 0.0E0/ ac8h17o2=ac8h16ooh-b 2.5E10 0.0 2.045E4 ac8h16ooh-b=>ic8eterab+oh 2.4E11 0.0 1.425E4 ac8h16ooh-bo2=ac8h16ooh-b+o2 1.361E23 -2.357 3.728E4 REV/7.54E12 0.0E0 0.0E0/ ac8h16ooh-bo2=ic8ketab+oh 2.5E10 0.0 2.1E4 ic8eterab+oh=>ic4h8+ic3h7co+h2o 1.25E12 0.0 0.0E0 ic8eterab+ho2=>ic4h8+ic3h7co+h2o2 2.5E12 0.0 1.77E4 ic8ketab=>ic3h7cho+tc3h6cho+oh 1.0E16 0.0 3.9E4 !============C6H5CH3========================= c7h8+oh=c6h5ch2+h2o 1.77E04 2.39 -6.02E2 c7h8+ho2=c6h5ch2+h2o2 7.00E04 3.00 1.20E4 c7h8+o2=c6h5ch2+ho2 1.75E08 2.50 4.60E4 c7h8+ho2=c6h4ch3+h2o2 9.20E12 0.00 2.88E4 c7h8+oh=c6h4ch3+h2o 2.34E02 2.68 7.30E2 c7h8+o=oc6h4ch3+h 2.48E14 -0.34 4.67E3 c6h5ch2+ho2=c6h5ch2o+oh 5.50E12 0.00 0.00E0 !------------------- c7h8+h=c6h4ch3+h2 1.899E7 2.0 9.696E3 c7h8+o=c6h4ch3+oh 2.0E13 0.0 1.47E4 c7h8+ch3=c6h4ch3+ch4 1.7E0 3.7 9.5E3 c6h4ch3+h=c7h8 1.0E14 0.0 0.0E0 c7h8=A1-+ch3 2.66E16 0.0 9.78304E4 c7h8=c6h5ch2+h 1.09E15 0.0 8.74634E4 c7h8+h=A1+ch3 5.78E13 0.0 8.088E3 c6h5oh+ch3=c7h8+oh 4.0E11 0.0 7.7E3 c7h8+h=c6h5ch2+h2 6.47E0 3.98 3.384E3 c7h8+o=c6h5ch2+oh 6.0E10 0.7 7.632E3 c6h5o+c7h8=c6h5oh+c6h5ch2 1.6E12 0.0 1.51E4 c6h5ch2o+c6h5ch2=c6h5cho+c7h8 1.0E13 0.0 0.0E0 c6h5cho+c6h5ch2=c6h5co+c7h8 1.6E12 0.0 1.31E4 !--------------------------- c6h5ch2+o=c6h5cho+h 1.51E13 0.0 0.0E0 c6h5ch2+o=A1-+ch2o 2.0E14 0.0 0.0E0 c6h5ch2+ch3o2=c6h5ch2o+ch3o 5.0E12 0.0 0.0E0 c6h4ch3+h=c6h5ch2+h 1.0E13 0.0 0.0E0 c3h4+c4h3=c6h5ch2 1.0E12 0.0 0.0E0 !--------------------------------- c6h5ch2+o2=c6h5ch2oo 1.382E41 -9.44 9.02E3 c6h5ch2oo=c6h5cho+oh 4.0E76 -19.96 6.4725E4 c6h5ch2oo=c6h5o+ch2o 1.7E76 -19.96 6.4725E4 c6h5ch2oo+ho2=>c6h5ch2o+oh+o2 6.3E10 0.0 -7.2E2 c6h5ch2oo+ch3o2=>c6h5ch2o+ch3o+o2 6.3E10 0.0 -7.2E2 2c6h5ch2oo=>2c6h5ch2o+o2 6.3E10 0.0 -7.2E2 c6h5ch2o+o2=ho2+c6h5cho 6.6E10 0.0 2.2E3 c6h5ch2o=c6h5cho+h 1.0E14 0.0 2.91E4 c6h5ch2o=A1-+ch2o 1.464E20 -1.97 3.509E4 c6h5ch2o+h=c6h5cho+h2 4.0E13 0.0 0.0E0 c6h5ch2o+oh=c6h5cho+h2o 2.0E13 0.0 0.0E0 c6h5ch2o+ho2=c6h5cho+h2o2 2.0E13 0.0 0.0E0 c6h5ch2o+ch3=c6h5cho+ch4 2.0E13 0.0 0.0E0 A1-+hco=c6h5cho 5.0E12 0.0 0.0E0 c6h5cho+oh=h2o+c6h5co 3.44E9 1.18 -4.47E2 c6h5cho+h=h2+c6h5co 7.47E0 3.98 1.384E3 c6h5cho=c6h5co+h 4.0E15 0.0 8.37E4 c6h5cho+o=c6h5co+oh 6.0E12 0.0 1.8E3 c6h5cho+o2=c6h5co+ho2 7.0E11 0.0 3.95E4 c6h5cho+ho2=c6h5co+h2o2 7.0E2 3.0 1.0E4 c6h5cho+ch3=c6h5co+ch4 2.0E-6 5.6 1.5E3 c6h5cho+A1-=c6h5co+A1 2.0E1 3.51 3.743E3 c6h5co=A1-+co 1.37E21 -2.179 3.941E4 c6h5co+ho2=A1-+co2+oh 1.0E13 0.0 0.0E0 !---------------------------- c6h4ch3+o2=oc6h4ch3+o 7.27E29 -4.72 1.56E4 c6h4ch3+o=oc6h4ch3 1.0E14 0.0 0.0E0 c6h4ch3+oh=hoc6h4ch3 3.0E13 0.0 0.0E0 c6h4ch3+ho2=oc6h4ch3+oh 5.0E12 0.0 0.0E0 oc6h4ch3+h=hoc6h4ch3 2.5E14 0.0 0.0E0 hoc6h4ch3+o2=oc6h4ch3+ho2 1.0E13 0.0 3.89E4 hoc6h4ch3+h=c6h5oh+ch3 5.8E12 0.0 8.1E3 hoc6h4ch3+h=oc6h4ch3+h2 1.2E14 0.0 1.24E4 hoc6h4ch3+o=oc6h4ch3+oh 1.3E13 0.0 2.9E3 hoc6h4ch3+oh=oc6h4ch3+h2o 1.4E8 1.4 -9.6E2 hoc6h4ch3+ho2=oc6h4ch3+h2o2 1.0E12 0.0 1.0E4 hoc6h4ch3+A1-=oc6h4ch3+A1 4.9E12 0.0 4.4E3 oc6h4ch3=h+A1+co 7.6E10 0.0 4.38E4 !------------------------ c6h5oh+o2=c6h5o+ho2 3.0E10 0.0 3.7E4 c6h5oh+h=c6h5o+h2 1.2E14 0.0 1.24E4 c6h5oh+o=c6h5o+oh 1.3E13 0.0 5.0E3 c6h5oh+oh=c6h5o+h2o 3.0E6 2.0 -1.31E3 c6h5oh+ho2=c6h5o+h2o2 1.0E12 0.0 8.0E3 c6h5oh+ch3=c6h5o+ch4 1.81E11 0.0 9.01E3 c6h5oh+A1-=c6h5o+A1 4.9E12 0.0 4.4E3 c6h5o+h=c6h5oh 1.5E14 0.0 0.0E0 A1+o=c6h5oh 5.102E13 -0.34 4.674E3 A1+oh=c6h5oh+h 8.0E1 3.25 5.59E3 A1-+oh=c6h5oh 3.0E13 0.0 0.0E0 !------------------------ A1+ho2=A1-+h2o2 7.5E3 2.5 2.7619E4 A1+ch3=A1-+ch4 1.7E0 3.7 9.5E3 !---------------------------- c6h5o+o=oc6h4o+h 2.0E14 0.0 0.0E0 A1-+o2=c6h5o+o 8.21E41 -7.74 2.777E4 A1-+ho2=c6h5o+oh 3.0E13 0.0 0.0E0 c6h5o<=>c5h5+co 5.4E+10 0.0 4.391E+04 !---------------------------- A1-+o2=oc6h4o+h 3.0E13 0.0 9.0E3 oc6h4o+h=>co+c2h3co+c2h2 2.5E13 0.0 4.7E3 oc6h4o+o=>co+hcco+c2h3co 2.48E14 -0.34 4.674E3 DUP oc6h4o+o=>co+hcco+c2h3co 1.4E13 0.0 1.47E4 DUP oc6h4o+oh=>hco+c2h3co+hcco 2.0E6 2.0 4.0E3 c2h3co=c2h3+co 1.37E21 -2.179 3.941E4 REV/1.51E11 0.0E0 4.81E3/ !----------------------------------- c4h4+o=hcco+c2h3 1.0E13 0.0 0.0E0 c4h4+oh=ch2co+c2h3 3.0E13 0.0 0.0E0 !********************************** c2h3+c4h4=A1+h 1.39E16 -1.0 8.9E3 A1=A1-+h 5.5E38 -6.18 1.32E5 A1+o2=A1-+ho2 6.31E13 0.0 6.0832E4 c4h4+c2h2=A1 4.47E11 0.0 3.0E4 A1+o=A1-+oh 1.624E7 2.0 8.78196E3 A1+o=c6h5o+h 2.48E14 -0.34 4.674E3 A1+h=A1-+h2 6.0E13 0.0 1.2E4 A1+oh=A1-+h2o 2.337E4 2.68 7.3E2 !===============nc10h22================== c10h22+o2<=>c10h21+ho2 7.000e+12 0.00 27800.0 rev / 1.000e+12 0.00 0.0 / c10h22+oh<=>c10h21+h2o 5.000e+07 1.85 58.5 rev / 6.148e+08 1.95 21910.0 / c10h22+h=>c10h21+h2 1.000e+08 2.00 2500.0 c10h21+o2<=>c10h21oo 3.000e+12 0.00 0.0 rev / 2.510e+13 0.00 27400.0 / c10h21oo<=>c10h20ooh 1.510e+11 0.00 19000.0 rev / 1.000e+11 0.00 11000.0 / c10h20ooh+o2<=>ooc10h20ooh 5.560e+10 0.00 0.0 rev / 2.510e+13 0.00 27400.0 / ooc10h20ooh<=>c10ket+oh 8.910e+10 0.00 17000.0 c10ket=>ch2o+c5h11co+oh+c3h6 3.980e+15 0.00 43000.0 c10h21+o2=c10h20+ho2 3.160e+11 0.00 6000.0 rev / 3.160e+11 0.00 19500.0 / c10h20+o2=>2c3h6+c2h5+ch2o+hco 3.160e+13 0.00 10000.0 c10h21=>2c3h6+c2h5+c2h4 10.500e+12 0.00 28810.0 !===============nc12h26================== c12h26+o2<=>c12h25+ho2 12.25e+12 0.00 27800.0 rev / 1.750e+12 0.00 0.0 / c12h26+oh<=>c12h25+h2o 5.000e+07 1.85 58.5 rev / 6.148e+08 1.95 21910.0 / c12h26+h=>c12h25+h2 1.000e+08 2.00 2500.0 c12h25+o2<=>c12h25oo 3.000e+12 0.00 0.0 rev / 2.510e+13 0.00 27400.0 / c12h25oo<=>c12h24ooh 1.510e+11 0.00 19000.0 rev / 1.000e+11 0.00 11000.0 / c12h24ooh+o2<=>ooc12h24ooh 5.560e+10 0.00 0.0 rev / 2.510e+13 0.00 27400.0 / ooc12h24ooh<=>c12ket+oh 8.910e+10 0.00 17000.0 c12ket=>ch2o+c2h4+c5h11co+oh+c3h6 1.000e+16 0.00 43000.0 c12h25+o2=c12h24+ho2 3.160e+11 0.00 6000.0 rev / 3.160e+11 0.00 19500.0 / c12h24+o2=>2c3h6+c2h4+c2h5+ch2o+hco 3.160e+13 0.00 10000.0 c12h25=>2c3h6+c2h5+2c2h4 8.000e+12 0.00 28810.0 !===============nc16h34================== c16h34+o2<=>c16h33+ho2 42.000e+12 0.00 27800.0 rev / 6.000e+12 0.00 0.0 / c16h34+oh<=>c16h33+h2o 20.000e+07 1.85 58.5 rev / 24.592e+08 1.95 21910.0 / c16h34+h=>c16h33+h2 1.000e+08 2.00 2500.0 c16h33+o2<=>c16h33oo 3.000e+12 0.00 0.0 rev / 2.510e+13 0.00 27400.0 / c16h33oo<=>c16h32ooh 1.510e+11 0.00 19000.0 rev / 1.000e+11 0.00 11000.0 / c16h32ooh+o2<=>ooc16h32ooh 5.560e+10 0.00 0.0 rev / 2.510e+13 0.00 27400.0 / ooc16h32ooh<=>c16ket+oh 8.910e+10 0.00 17000.0 c16ket=>ch2o+3c2h4+c5h11co+oh+c3h6 12.000e+15 0.00 43000.0 c16h33+o2=c16h32+ho2 3.160e+11 0.00 6000.0 rev / 3.160e+11 0.00 19500.0 / c16h32+o2=>2c3h6+3c2h4+c2h5+ch2o+hco 3.160e+13 0.00 10000.0 c16h33=>2c3h6+c2h5+4c2h4 7.000e+12 0.00 28810.0 !-------------------------------------------- c5h11co+o2=>nc3h7+c2h3+co+ho2 3.160e+13 0.00 10000.0 !=============jc8h16(diisobutylene)================ jc8h16=ic4h8+ic4h8 3.96e+27 -5.02 53633. rev / 0.000E+00 0.00 0.000E+00 / jc8h16=ic4h9+ic4h7 1.13e+91 -21.99 109815. rev / 0.000E+00 0.00 0.000E+00 / !===============chx(cyclohexane)================== chx+h=chxrad+h2 34.45E+02 2.5 4124.0 chx+oh=chxrad+h2o 2.16E+05 2.5 -1133.0 chx+ho2=chxrad+h2o2 2.80E+05 2.5 14147.4 chx+o2=chxrad+ho2 6.72E+13 0.0 48210.0 chx+o=chxrad+oh 5.72E+05 2.7 2106.0 chx+ch3=chxrad+ch4 3.25E+01 2.3 7287.0 chx+c2h3=chxrad+c2h4 4.80E+12 0.0 16800.0 chx+c2h5=chxrad+c2h6 6.00E+11 0.0 10400.0 chx+ch3o2=chxrad+ch3o2h 1.47E+05 2.5 14862.8 chx=chxrad+h 5.00E+12 0.0 57400.0 chx=c2h4+c2h4+c2h4 2.00E+09 0.0 57400.0 chx=c3h6+c3h6 1.40E+14 0.0 57400.0 chxrad+o2=chxro2 3.00E+12 0.0 0.0 chxrad+ho2=chxro+oh 7.00E+12 0.0 -1000.0 chxro2+o2=ochxrro+oh+oh 8.00E+12 0.0 14495.3 ochxrro=oc5h8cho 1.00E+08 0.9 5900.0 oc5h8cho=c2h4+c2h4+choco 8.24E+24 -2.7 32770.0 choco=co+hco 4.20E+12 0.0 10800.0 c3h6cho=c2h3cho+ch3 3.17E+14 -0.4 29900.0 rev /1.23E+11 0.0 7800.0/ c3h6cho=c3h6+hco 8.25E+12 -0.2 21900.0 rev /1.00E+11 0.0 6000.0/ c3h6cho=c2h4+ch2cho 7.40E+11 0.0 21970.0 rev /2.11E+11 0.0 7350.0/ chxro2+o2=chxdooh+ho2 3.57E+11 0.0 10077.0 chxdo+oh=chxdooh 3.62E+12 0.0 0.0 chxdo=c2h2+c3h6cho 8.24E+22 -2.7 32770.0 chxro2+o2=hooc5h8cho+oh 1.00E+11 0.0 10077.0 oc5h8cho+oh=hooc5h8cho 1.81E+13 0.0 0.0 oc5h8cho=c2h3cho+c2h4+hco 1.05E+17 -1.6 31560.0 c2h3cho+oh=c2h3+co+h2o 9.240E+05 1.5 -962.0 c2h3cho+h=c2h3+co+h2 1.340E+12 0.0 3300.0 c2h3cho+o=c2h3+co+oh 5.940E+11 0.0 1868.0 c2h3cho+ho2=c2h3+co+h2o2 3.010E+11 0.0 11930.0 c2h3cho+ch3=c2h3+co+ch4 2.608E+05 1.78 5911.0 c2h3cho+ch3o2=c2h3+co+ch3o2h 3.010E+11 0.0 11930.0 cychexene+h=chxrad 6.25E+11 0.5 2620.0 chxro2=cychexene+ho2 3.85E+12 0.0 29000.0 cychexene=c4h6+c2h4 4.00E+12 0.0 57400.0 cychexene+h=cyc6h9+h2 1.00E+05 2.5 -1912.0 cychexene+ch3=cyc6h9+ch4 2.00E-01 3.5 4046.1 cychexene+o=cyc6h9+oh 1.59E+11 0.7 3107.1 cychexene+oh=cyc6h9+h2o 6.34E+06 2.0 -1434.0 cychexene+ho2=cyc6h9+h2o2 1.36E+04 2.5 10113.8 cyc6h9+o2=cyc6h8+ho2 2.10E+09 0.0 0.0 cyc6h9+ho2=chxdo+oh 7.00E+11 0.0 -1000.0 cyc6h8+h=cyc6h9 1.25E+12 0.5 1500.0 cyc6h8=A1+h2 4.00E+12 0.0 57400.0 chxro2+ch3o2=chxro+ch3o+o2 1.40E+16 -1.6 1860.0 chxro2+chxro2=chxro+chxro+o2 1.40E+16 -1.6 1860.0 chxro=c2h4+c3h6cho 2.680E+17 -1.58 30410.0 rev /2.500E+11 0.00 7.800E+03 / c6h11=chxrad 1.00E+08 0.9 5900.0 c2h4+tc4h7=c6h11 1.32E+04 2.5 6130.0 c4h6+c2h5=c6h11 1.32E+04 2.5 6130.0 chxro2=c4h6ooh+c2h4 4.79E+16 -1.2 34640.0 c4h6ooh=c2h4+c2h2+ho2 1.000E+11 0.0 37000.0 !-------------------------------------------- tc4h7=c2h4+c2h3 5.000E+10 0.00 37000.0 rev / 2.500E+10 0.00 7.000E+03 / tc4h7+o2=c3h4+ch2o+oh 7.290E+29 -5.71 21450.0 rev / 0.000E+00 0.00 0.000E+00 / tc4h7+ho2=c4h7o+oh 7.000E+12 0.00 -1000.0 rev / 1.008E+11 0.26 1.689E+04 / tc4h7+ch3o2=ch3o+c4h7o 7.000E+12 0.00 -1000.0 rev / 2.131E+15 -0.75 1.681E+04 / c4h7o=ch3cho+c2h3 7.940E+14 0.00 19000.0 rev / 1.000E+10 0.00 2.000E+04 / c4h7o=c3h5+ch2o 1.013E+18 -1.45 30840.0 rev / 1.000E+11 0.00 1.260E+04 / !============mch(methylcyclohexane)=============== mch+h=mchrad+h2 2.60E+04 2.4 4471.0 mch+ch3=mchrad+ch4 1.51E+01 3.5 5481.0 mch+o2=mchrad+ho2 1.00E+15 0.0 49640.0 mch+ho2=mchrad+h2o2 7.35E+05 2.6 13910.0 mch+oh=mchrad+h2o 3.74E+05 1.6 -35.0 mch+ch3o=mchrad+ch3oh 5.80E+12 0.0 4571.0 mch+o=mchrad+oh 5.51E+03 2.5 2830.0 ch3o2+mch=ch3o2h+mchrad 9.65E+04 2.6 14910.0 mchrad+o2=mche+ho2 9.00E+11 0.0 7530.0 mchrad+o2=mch2oo 3.00E+12 0.0 0.0 mchrad+ho2=mch2o+oh 7.00E+12 0.0 -1000.0 mch2oo+mch=mch2ooh+mchrad 1.70E+06 2.6 14910.0 mch2oo+ho2=mch2ooh+o2 1.75E+10 0.0 -1711.0 mch2o+oh=mch2ooh 5.00E+13 0.0 0.0 mch2oo=mch2qj 1.10E+10 0.0 24700.0 mch2qj=mchyo+oh 6.75E+13 0.0 13400.0 mche+ho2=mch2qj 1.60E+10 0.0 6000.0 c6h12cho=mch2o 2.16E+07 0.9 10100.0 c2h4+c3h6coch3=c6h12cho 1.32E+04 2.5 6130.0 c3h6coch3=c2h4+ch3coch2 2.90E+16 -1.2 27000.0 rev / 1.00E+11 0.0 8600.0/ c3h6+c3h6cho=c6h12cho 8.80E+03 2.5 6130.0 mch+h=chxch2+h2 6.65E+02 2.5 6756.0 mch+ch3=chxch2+ch4 4.52E-01 3.6 7154.0 mch+o2=chxch2+ho2 3.00E+13 0.0 52290.0 mch+ho2=chxch2+h2o2 2.38E+04 2.5 16494.0 mch+oh=chxch2+h2o 1.05E+08 1.0 1586.0 mch+ch3o=chxch2+ch3oh 2.17E+11 0.0 6458.0 mch+o=chxch2+oh 9.80E+02 2.4 4750.0 ch3o2+mch=ch3o2h+chxch2 2.38E+04 2.5 17494.0 chxch2+o2=chxdch2+ho2 6.00E+12 0.0 6400.0 chxch2+o2=chxch2oo 2.00E+12 0.0 0.0 chxch2oo=chxjch2q 1.00E+11 0.0 24100.0 chxdch2+ho2=chxjch2q 1.60E+10 0.0 7700.0 chxjch2q=>cychexene+ch2o+oh 2.60E+14 0.0 33448.5 chxdch2+h=chxch2 6.25E+11 0.5 2620.0 chxjch2q=>c6h11cho+oh 2.08E+15 0.0 29450.0 c6h11cho+oh=c6h11co+h2o 2.00E+06 1.8 1300.0 rev / 1.35E+06 1.8 32850.0/ c6h11cho+h=c6h11co+h2 1.34E+13 0.0 3300.0 rev / 2.10E+12 0.0 19690.0/ c6h11cho+o=c6h11co+oh 5.94E+12 0.0 1868.0 rev / 4.08E+11 0.0 16170.0/ c6h11cho+ho2=c6h11co+h2o2 3.01E+12 0.0 11920.0 rev / 1.21E+13 -0.3 12010.0/ c6h11cho+ch3=c6h11co+ch4 2.61E+06 1.8 5911.0 rev / 1.07E+07 1.8 22780.0/ c6h11co=c3h6co+c3h5 1.83E+15 -0.7 12910.0 rev / 1.51E+11 0.0 4810.0/ c3h6co+oh=nc3h7+co2 1.73E+12 0.0 -1010.0 rev / 2.58E+14 -0.4 55480.0/ c3h6co+h=nc3h7+co 4.40E+12 0.0 1459.0 rev / 0.00E+00 0.0 0.0/ chxrad+ch3=mch 6.63E+16 -0.6 0.0 mch=c5h10+c2h4 1.25E+18 0.0 76042.0 mche+h=mchrad 8.80E+12 0.0 3260.0 cychexene+ch3=mchrad 3.78E+04 2.7 6850.0 mche+oh=mchje+h2o 4.50E+13 0.0 2217.0 mche+ho2=mchje+h2o2 2.80E+12 0.0 14900.0 mche+ch3=mchje+ch4 2.00E+11 0.0 7300.0 mche+o2=mchje+ho2 5.40E+13 0.0 38200.0 mchje+oh=mchde+h2o 2.41E+06 2.0 -1192.0 mchje+ho2=mchde+h2o2 1.32E+04 2.5 -1490.0 mchje+ch3=mchde+ch4 1.63E+06 1.9 -1113.0 mchje+o2=mchde+ho2 6.00E+13 0.0 15470.0 mchde+oh=mchjde+h2o 2.25E+13 0.0 1217.0 mchde+ho2=mchjde+h2o2 1.40E+12 0.0 13900.0 mchde+ch3=mchjde+ch4 1.00E+11 0.0 6300.0 mchde+o2=mchjde+ho2 2.70E+13 0.0 38200.0 mchjde=>c3h5+c2h2+c2h2 9.29E+16 -0.2 44703.0 !============co-oxidation========================= ic8h18+c7h15-2=nc7h16+ac8h17 1.5E11 0.0 1.45E4 c7h15-2+c7h8=nc7h16+c6h5ch2 1.400E+13 0.00 8.900E+03 ac8h17+c7h8=ic8h18+c6h5ch2 1.400E+14 0.00 7.900E+03 !--------------------------------- A1-+nc7h16=c7h15-2+A1 2e11 0.0 12500 A1-+ic8h18=ac8h17+A1 2e11 0.0 12500 chxrad+nc7h16=chx+c7h15-2 5.012e10 0.00 11200.0 chxrad+ic8h18=chx+ac8h17 5.012e10 0.00 11200.0 c6h5ch2+chx=c7h8+chxrad 5.012e10 0.00 11200.0 !--------------------------------- mchrad+nc7h16=mch+c7h15-2 5.012e10 0.00 11200.0 mchrad+ic8h18=mch+ac8h17 5.012e10 0.00 11200.0 c6h5ch2+mch=c7h8+mchrad 5.012e10 0.00 11200.0 !--------------------------------- ic8h18+c10h21=c10h22+ac8h17 5.012e10 0.00 11200.0 c6h5ch2+c10h22=c7h8+c10h21 5.012e10 0.00 11200.0 chxrad+c10h22=chx+c10h21 5.012e10 0.00 11200.0 mchrad+c10h22=mch+c10h21 5.012e10 0.00 11200.0 A1-+c10h22=c10h21+A1 2e11 0.0 12500 !--------------------------------- ic8h18+c12h25=c12h26+ac8h17 5.012e10 0.00 11200.0 c6h5ch2+c12h26=c7h8+c12h25 5.012e10 0.00 11200.0 chxrad+c12h26=chx+c12h25 5.012e10 0.00 11200.0 mchrad+c12h26=mch+c12h25 5.012e10 0.00 11200.0 A1-+c12h26=c12h25+A1 2e11 0.0 12500 !--------------------------------- ic8h18+c16h33=c16h34+ac8h17 5.012e10 0.00 11200.0 c6h5ch2+c16h34=c7h8+c16h33 5.012e10 0.00 11200.0 chxrad+c16h34=chx+c16h33 5.012e10 0.00 11200.0 mchrad+c16h34=mch+c16h33 5.012e10 0.00 11200.0 A1-+c16h34=c16h33+A1 2e11 0.0 12500 !===================================== c5h10=c2h5+c3h5 9.173E20 -1.63 7.399E4 REV/4.0E12 0.0E0 -5.96E2/ c5h10+o=pc4h9+hco 1.0E11 0.0 0.0E0 c5h10+oh=pc4h9+ch2o 1.0E12 0.0 0.0E0 pc4h9+o2=c4h8+ho2 1.6E24 -3.9 7.6E3 pc4h9=c2h5+c2h4 7.497E17 -1.41 2.958E4 REV/3.3E11 0.0E0 7.2E3/ pc4h9=c4h8+h 1.159E17 -1.17 3.816E4 REV/1.0E13 0.0E0 2.9E3/ c4h8+h=c2h4+c2h5 1.6E22 -2.39 1.118E4 c4h8+h=c3h6+ch3 3.2E22 -2.39 1.118E4 c4h8=c3h5+ch3 5.0E15 0.0 7.1E4 REV/5.0E12 0.0E0 0.0E0/ c4h8=c2h3+c2h5 1.0E19 -1.0 9.677E4 REV/9.0E12 0.0E0 0.0E0/ c4h8+oh=nc3h7+ch2o 1.0E12 0.0 0.0E0 REV/1.62E12 0.0E0 1.323E4/ c4h8+o=c3h6+ch2o 7.23E5 2.34 -1.05E3 REV/2.0E5 2.34E0 8.028E4/ nc3h7cho+o2=nc3h7co+ho2 2.0E13 0.5 4.22E4 REV/1.0E7 5.0E-1 4.0E3/ nc3h7cho+oh=nc3h7co+h2o 2.69E10 0.76 -3.4E2 REV/1.852E10 7.5E-1 3.122E4/ nc3h7cho+ho2=nc3h7co+h2o2 2.8E12 0.0 1.36E4 REV/1.0E12 0.0E0 1.0E4/ nc3h7co=nc3h7+co 5.325E15 -0.86 1.34E4 REV/1.5E11 0.0E0 4.8E3/ !==================================== nc3h7+h=c2h5+ch3 3.7E24 -2.92 1.25E4 nc3h7+oh=c3h6+h2o 2.4E13 0.0 0.0E0 nc3h7+o2=c3h6+ho2 1.71E42 -9.211 1.979E4 nc3h7=ch3+c2h4 2.284E14 -0.55 2.84E4 REV/4.1E11 0.0E0 7.204E3/ nc3h7=h+c3h6 2.667E15 -0.64 3.682E4 REV/1.0E13 0.0E0 2.5E3/ !------------------------------------- tc4h9=h+ic4h8 4.65E46 -9.83 5.508E4 REV/5.889E44 -9.42E0 1.698E4/ tc4h9+o2=ic4h8+ho2 7.0E24 -3.9 6.6E3 !-------------------------------------- ic4h9+o2=ic4h8+ho2 1.6E24 -3.9 7.6E3 ic4h9=c3h6+ch3 1.64E37 -7.4 3.867E4 REV/1.592E34 -7.11E0 1.803E4/ ic4h9=ic4h8+h 4.98E32 -6.23 4.007E4 REV/1.606E29 -5.24E0 6.265E3/ ic4h8+oh=ic4h7+h2o 5.2E6 2.0 -2.98E2 REV/4.563E8 1.39E0 3.247E4/ ic4h8+ho2=ic4h7+h2o2 1.928E4 2.6 1.391E4 REV/1.004E7 1.66E0 1.521E4/ ic4h8=ic4h7+h 3.07E55 -11.49 1.143E5 REV/3.3E52 -1.11E1 2.446E4/ ic4h8+o2=ic4h7+ho2 6.0E12 0.0 3.99E4 REV/2.209E12 -2.8E-1 3.0E1/ !---------------------------------------- tc3h6o2cho=tc3h6cho+o2 2.787E25 -4.07 2.845E4 REV/1.99E17 -2.1E0 0.0E0/ tc3h6cho+ho2=ic3h7cho+o2 3.675E12 0.0 1.31E3 REV/1.236E14 -2.4E-1 4.335E4/ tc3h6o2cho=tc3h6o2hco 1.0E11 0.0 2.575E4 REV/8.258E11 -5.2E-1 2.28E4/ tc3h6o2hco=ch3coch3+co+oh 4.244E18 -1.43 4.8E3 tc3h6cho=ic3h5cho+h 2.879E16 -0.63 4.128E4 REV/1.3E13 0.0E0 1.2E3/ !-------------------------------------------- ic3h7cho+oh=ic3h7co+h2o 2.69E10 0.76 -3.4E2 REV/1.164E10 7.5E-1 3.12E4/ ic3h7cho+oh=tc3h6cho+h2o 1.684E12 0.0 -7.81E2 REV/1.194E13 -9.0E-2 2.981E4/ ic3h7co=ic3h7+co 1.426E13 -0.04 1.095E4 REV/1.5E11 0.0E0 4.81E3/ ic3h7cho+ho2=ic3h7co+h2o2 3.0E12 0.0 1.192E4 REV/7.707E12 -3.3E-1 1.199E4/ !----------------------------------------- ic4h7+ho2=ic4h7o+oh 7.0E12 0.0 -1.0E3 REV/2.182E13 -1.7E-1 1.205E4/ ch3o2+ic4h7=ch3o+ic4h7o 7.0E12 0.0 -1.0E3 REV/2.131E15 -7.5E-1 1.681E4/ ic4h7+o2=c3h4+ch2o+oh 7.29E29 -5.71 2.145E4 ic4h7=c3h4+ch3 1.23E47 -9.74 7.426E4 REV/3.017E41 -8.7E0 2.662E4/ ic4h7+o2=ic3h5cho+oh 2.47E13 -0.45 2.302E4 REV/1.62E14 -7.6E-1 7.339E4/ ic4h7+o2=ch3coch2+ch2o 7.14E15 -1.21 2.105E4 REV/1.226E15 -1.2E0 9.019E4/ ic4h7o=ic4h6oh 1.391E11 0.0 1.56E4 REV/4.233E11 -1.6E-1 3.167E4/ ic4h7o+o2=ic3h5cho+ho2 3.0E10 0.0 1.649E3 REV/6.312E10 -1.4E-1 3.898E4/ ic4h7o=ic3h5cho+h 5.0E13 0.0 2.91E4 REV/3.071E11 5.3E-1 1.647E4/ ic4h6oh+ho2=ch2cch2oh+ch2o+oh 1.446E13 0.0 0.0E0 ch2cch2oh+o2=ch2oh+co+ch2o 4.335E12 0.0 0.0E0 !--------------------------------------------- ic3h5cho+oh=ic3h5co+h2o 2.69E10 0.76 -3.4E2 REV/4.4E10 7.8E-1 3.608E4/ ic3h5cho+ho2=ic3h5co+h2o2 1.0E12 0.0 1.192E4 REV/9.709E12 -3.1E-1 1.688E4/ ic3h5co=c3h5+co 1.278E20 -1.89 3.446E4 REV/1.51E11 0.0E0 4.809E3/ !------------------------------------------- ic3h7+o2=c3h6+ho2 3.9E48 -11.002 2.125E4 ic3h7=h+c3h6 8.569E18 -1.57 4.034E4 REV/1.3E13 0.0E0 1.56E3/ ic3h7+h=c2h5+ch3 2.0E13 0.0 0.0E0 REV/4.822E9 6.9E-1 1.209E4/ ic3h7+oh=c3h6+h2o 2.41E13 0.0 0.0E0 REV/2.985E12 5.7E-1 8.382E4/ ic3h7+o=ch3coch3+h 4.818E13 0.0 0.0E0 REV/1.293E16 -1.9E-1 7.938E4/ ic3h7+h=c3h6+h2 3.2E12 0.0 0.0E0 !----------------------------------------- ch3coch3=ch3co+ch3 5.113E30 -4.194 8.978E4 ch3coch3+oh=ch3coch2+h2o 1.25E5 2.483 4.45E2 ch3coch3+o2=ch3coch2+ho2 6.03E13 0.0 4.85E4 ch3coch3+ho2=ch3coch2+h2o2 1.7E13 0.0 2.046E4 ch2co+ch3=ch3coch2 1.76E4 2.48 6.13E3 ch3coch2+o2=ch3coch2o2 1.2E11 0.0 -1.1E3 ch2o+ch3coch2o2=hco+c3ket21 1.288E11 0.0 9.0E3 ho2+ch3coch2o2=c3ket21+o2 1.0E12 0.0 0.0E0 c3ket21=>ch2o+ch3co+oh 1.0E16 0.0 4.3E4 !****************C3H6 from UCSD_C4 mechanism c3h6+o=c2h5+hco 3.5E7 1.65 -9.7275E2 c3h6+oh=c3h5+h2o 3.1E6 2.0 -2.9828E2 c3h6+o=ch2co+ch3+h 1.2E8 1.65 3.2744E2 c3h6+h=c3h5+h2 1.7E5 2.5 2.49283E3 c3h6+h=c2h4+ch3 1.6E22 -2.39 1.118547E4 !****************C3H5************************ c3h5+h=c3h4+h2 1.8E13 0.0 0.0E0 c3h5+o2=c3h4+ho2 4.99E15 -1.4 2.242806E4 c3h5+ch3=c3h4+ch4 3.0E12 -0.32 -1.3098E2 c2h2+ch3(+M)=c3h5(+M) 6.0E8 0.0 0.0E0 LOW/2.0E9 1.0E0 0.0E0/ TROE/5.0E-1 1.0E30 0.0E0/ c3h5+oh=c3h4+h2o 6.0E12 0.0 0.0E0 c3h5+h(+M)=c3h6(+M) 2.0E14 0.0 0.0E0 ch4/2.0/ co/1.5/ co2/2.0/ c2h6/3.0/ h2o/6.0/ h2/2.0/ LOW/1.33E60 -1.2E1 5.96797E3/ TROE/2.0E-2 1.097E3 1.097E3 6.86E3/ c3h5+ho2=c3h6+o2 2.66E12 0.0 0.0E0 c3h5+ho2=oh+c2h3+ch2o 3.0E12 0.0 0.0E0 ch3+c2h3=c3h5+h 1.5E24 -2.83 1.861855E4 !*****************C3H4*************************** c3h4+o=c2h4+co 2.0E7 1.8 1.0E3 c3h4+o=hcco+ch3 7.3E12 0.0 2.25E3 c3h4+oh=c3h3+h2o 5.3E6 2.0 2.0E3 c3h4+h(+M)=c3h5(+M) 4.0E13 0.0 0.0E0 LOW/3.0E24 -2.0E0 0.0E0/ TROE/8.0E-1 1.0E30 0.0E0/ c3h4+o2=ch3+hco+co 4.0E14 0.0 4.1826E4 !*********************C3H3************************ c3h3+h(+M)=c3h4(+M) 3.0E13 0.0 0.0E0 LOW/9.0E15 1.0E0 0.0E0/ TROE/5.0E-1 1.0E30 0.0E0/ c3h3+ho2=c3h4+o2 2.5E12 0.0 0.0E0 c3h3+o2=ch2co+hco 3.0E10 0.0 2.86807E3 c3h3+hco=c3h4+co 2.5E13 0.0 0.0E0 c3h3+ho2=oh+co+c2h3 8.0E11 0.0 0.0E0 !============C2H5OH================= c2h5oh=c2h4+h2o 2.457E25 -3.469 7.209E4 c2h5oh=ch3+ch2oh 4.015E51 -10.289 1.029E5 c2h5oh=c2h5+oh 4.292E55 -11.534 1.112E5 c2h5oh+o2=pc2h4oh+ho2 2.0E13 0.0 5.28E4 c2h5oh+o2=sc2h4oh+ho2 1.5E13 0.0 5.015E4 c2h5oh+h=pc2h4oh+h2 5.31E4 2.81 7.49E3 c2h5oh+h=c2h5o+h2 9.45E2 3.14 8.701E3 c2h5oh+oh=sc2h4oh+h2o 7.17E4 2.54 -1.534E3 c2h5oh+oh=pc2h4oh+h2o 5.7E0 3.38 -2.394E3 c2h5oh+oh=c2h5o+h2o 5.81E-3 4.28 -3.56E3 c2h5oh+ho2=sc2h4oh+h2o2 3.5E-5 5.26 7.475E3 c2h5oh+ho2=pc2h4oh+h2o2 3.986E-2 4.3 1.533E4 c2h5oh+ho2=c2h5o+h2o2 6.47E-7 5.3 1.053E4 c2h5oh+ch3o2=pc2h4oh+ch3o2h 1.23E4 2.55 1.575E4 c2h5oh+ch3o2=sc2h4oh+ch3o2h 8.2E3 2.55 1.075E4 c2h5oh+ch3o2=c2h5o+ch3o2h 2.5E12 0.0 2.4E4 c2h5oh+o=pc2h4oh+oh 9.69E2 3.23 4.658E3 c2h5oh+o=c2h5o+oh 1.46E-3 4.73 1.727E3 c2h5oh+ch3=sc2h4oh+ch4 1.993E1 3.37 7.634E3 !------------------------------------------- c2h4+oh=pc2h4oh 1.1e29 -5.085 6.493e3 c2h3oh+h=pc2h4oh 3.01e8 1.577 3.67e3 sc2h4oh=pc2h4oh 9.57e45 -10.059 5.968e4 sc2h4oh=ch3cho+h 1.587e41 -8.433 4.787e4 sc2h4oh=c2h5o 9.797e42 -9.195 5.06e4 sc2h4oh+o2=ch3cho+ho2 4.231e19 -2.167 2.306e3 c2h5o+o2=ch3cho+ho2 4.28e10 0.0 1.097e3 ch3+ch2o=c2h5o 3.0e11 0.0 6.336e3 ch3cho+h=c2h5o 4.61e7 1.71 7.09e3 c2h5+ho2=c2h5o+oh 1.1e13 0.0 0.0e0 ch3o2+c2h5=ch3o+c2h5o 8.0e12 0.0 -1.0e3 !=============c2h3oh============ c2h3oh+o2=ch2cho+ho2 5.31e11 0.21 3.983e4 c2h3oh+o=ch2cho+oh 1.875e6 1.9 -8.6e2 c2h3oh+oh=ch2cho+h2o 3.33e9 1.1 5.405e2 c2h3oh+h=ch2cho+h2 1.48e3 3.077 7.22e3 c2h3oh+ho2=ch3cho+ho2 1.49e5 1.67 6.81e3 c2h3oh=ch3cho 3.043e30 -5.293 6.27e4 !=============C2H6=============== 2ch3(+M)=c2h6(+M) 2.277E15 -0.69 1.749E2 h2o/5.0/ co/2.0/ co2/3.0/ LOW/8.054E31 -3.75E0 9.816E2/ TROE/0.0E0 5.7E2 1.0E30 1.0E30/ c2h5+h(+M)=c2h6(+M) 5.21E17 -0.99 1.58E3 h2/2.0/ h2o/6.0/ co/1.5/ co2/2.0/ ch4/2.0/ LOW/1.99E41 -7.08E0 6.685E3/ TROE/8.42E-1 1.25E2 2.219E3 6.882E3/ c2h6+h=c2h5+h2 1.15E8 1.9 7.53E3 c2h6+o=c2h5+oh 3.55E6 2.4 5.83E3 c2h6+oh=c2h5+h2o 1.48E7 1.9 9.5E2 c2h6+o2=c2h5+ho2 6.03E13 0.0 5.187E4 c2h6+ch3=c2h5+ch4 5.48E-1 4.0 8.28E3 c2h6+ho2=c2h5+h2o2 3.46E1 3.61 1.692E4 c2h6+ch3o2=c2h5+ch3o2h 1.94E1 3.64 1.71E4 c2h6+ch3o=c2h5+ch3oh 2.41E11 0.0 7.09E3 !================C2H5=================== c2h4+h(+M)=c2h5(+M) 9.569E8 1.463 1.355E3 h2/2.0/ h2o/6.0/ co/1.5/ co2/2.0/ ch4/2.0/ LOW/1.419E39 -6.642E0 5.769E3/ TROE/-5.69E-1 2.99E2 -9.147E3 1.524E2/ 2c2h4=c2h5+c2h3 4.82E14 0.0 7.153E4 ch3+c2h5=ch4+c2h4 1.18E4 2.45 -2.921E3 2ch3=h+c2h5 2.109E5 2.297 1.215E4 c2h5+h=c2h4+h2 2.0E12 0.0 0.0E0 c2h5+o2=c2h4+ho2 7.561E14 -1.01 4.749E3 DUP c2h5+o2=c2h4+ho2 6.609E0 3.51 1.416E4 DUP ch2co+ch3=c2h5+co 4.769E4 2.312 9.468E3 c2h5+o=ch3cho+h 1.1E14 0.0 0.0E0 c2h5+o2=ch3cho+oh 8.265E2 2.41 5.285E3 !===============C2H4=============== c2h3+h(+M)=c2h4(+M) 6.08E12 0.27 2.8E2 h2/2.0/ h2o/6.0/ co/1.5/ co2/2.0/ ch4/2.0/ LOW/1.4E30 -3.86E0 3.32E3/ TROE/7.82E-1 2.075E2 2.663E3 6.095E3/ c2h4+h=c2h3+h2 5.07E7 1.93 1.295E4 c2h4+o=ch3+hco 7.453E6 1.88 1.83E2 c2h4+o=ch2cho+h 6.098E6 1.88 1.83E2 c2h4+oh=c2h3+h2o 2.23E4 2.745 2.216E3 c2h4+oh=ch2o+ch3 8.00e+12 0.0 960. c2h4+ch3=c2h3+ch4 6.62E0 3.7 9.5E3 c2h4+o2=c2h3+ho2 4.22E13 0.0 5.762E4 c2h4+ch3o=c2h3+ch3oh 1.2E11 0.0 6.75E3 c2h4+ch3o2=c2h3+ch3o2h 8.59E0 3.754 2.713E4 2c2h3=c2h2+c2h4 9.6E11 0.0 0.0E0 c2h4+oh=ch3cho+h 2.937E9 0.89 1.253E4 !============C2H3============== c2h2+h(+M)=c2h3(+M) 1.71E10 1.266 2.709E3 h2/2.0/ h2o/6.0/ co/1.5/ co2/2.0/ ch4/2.0/ LOW/6.346E31 -4.664E0 3.78E3/ TROE/7.88E-1 -1.02E4 1.0E-30/ c2h3+o2=ch2o+hco 1.7E29 -5.312 6.503E3 c2h3+o2=ch2cho+o 7.0E14 -0.611 5.262E3 c2h3+o2=>h+co+ch2o 5.19E15 -1.26 3.313E3 c2h3+h=c2h2+h2 9.0E13 0.0 0.0E0 c2h3+oh=c2h2+h2o 3.011E13 0.0 0.0E0 c2h2+hco=c2h3+co 1.0E7 2.0 6.0E3 !===============C2H2============= ch+hcco=co+c2h2 5.0E13 0.0 0.0E0 c2h2+o=ch2+co 7.395E8 1.28 2.472E3 c2h2+o=hcco+h 2.958E9 1.28 2.472E3 c2h2+oh=ch2co+h 1.50E5 2.132 4.048E3 c2h2+oh=ch3+co 1.00E7 1.432 4.315E3 !===============CH3OH============== ch2o+ch3o=ch3oh+hco 6.62E11 0.0 2.294E3 ch3+ch3oh=ch4+ch3o 1.44E1 3.1 6.935E3 ch2oh+ch3o=ch2o+ch3oh 2.4E13 0.0 0.0E0 ch3oh+hco=ch2oh+ch2o 9.63E3 2.9 1.311E4 2ch2oh=ch2o+ch3oh 3.0E12 0.0 0.0E0 ch3oh(+M)=ch3+oh(+M) 2.084E18 -0.615 9.254E4 LOW/1.5E43 -6.995E0 9.799E4/ TROE/-4.748E-1 3.558E4 1.116E3 9.023E3/ ch3oh(+M)=ch2oh+h(+M) 7.896E-3 5.038 8.447E4 LOW/3.39E42 -7.244E0 1.052E5/ TROE/-7.391E1 3.705E4 4.15E4 5.22E3/ ch3oh+h=ch2oh+h2 3.07E5 2.55 5.44E3 ch3oh+h=ch3o+h2 1.99E5 2.56 1.03E4 ch3oh+o=ch2oh+oh 3.88E5 2.5 3.08E3 ch3oh+oh=ch2oh+h2o 3.08E4 2.65 -8.067E2 ch3oh+oh=ch3o+h2o 1.5E2 3.03 -7.63E2 ch3oh+o2=ch2oh+ho2 2.05E13 0.0 4.49E4 ch3oh+ho2=ch2oh+h2o2 1.08E4 2.55 1.053E4 ch3oh+ch3=ch2oh+ch4 3.19E1 3.17 7.172E3 ch3o+ch3oh=ch2oh+ch3oh 3.0E11 0.0 4.074E3 2ch3o=ch3oh+ch2o 6.03E13 0.0 0.0E0 ch3oh+ch3o2=ch2oh+ch3o2h 1.81E12 0.0 1.371E4 2ch3o2=>ch2o+ch3oh+o2 3.11E14 -1.61 -1.051E3 ch3o2+oh=ch3oh+o2 6.0E13 0.0 0.0E0 !============CH2OH================ ch2o+h(+M)=ch2oh(+M) 5.4E11 0.454 3.6E3 h2/2.0/ h2o/6.0/ co/1.5/ co2/2.0/ ch4/2.0/ LOW/1.27E32 -4.82E0 6.53E3/ TROE/7.187E-1 1.03E2 1.291E3 4.16E3/ ch2oh+o2=ch2o+ho2 1.51E15 -1.0 0.0E0 DUP ch2oh+o2=ch2o+ho2 2.41E14 0.0 5.017E3 DUP ch2oh+h=ch2o+h2 6.0E12 0.0 0.0E0 ch2oh+ho2=ch2o+h2o2 1.2E13 0.0 0.0E0 ch2oh+hco=2ch2o 1.8E14 0.0 0.0E0 oh+ch2oh=h2o+ch2o 2.4E13 0.0 0.0E0 o+ch2oh=oh+ch2o 4.2E13 0.0 0.0E0 ch3+oh=ch2oh+h 1.021E14 -0.059 7.423E3 ch2co+oh=ch2oh+co 2.0E12 0.0 -1.01E3 !=================CH3CHO============== ch3cho(+M)=ch3+hco(+M) 2.45E22 -1.74 8.636E4 LOW/1.03E59 -1.13E1 9.591E4/ TROE/2.49E-3 7.181E2 6.089E0 3.78E3/ ch3cho+h=ch3co+h2 1.31E5 2.58 1.22E3 ch3cho+h=ch2cho+h2 2.72E3 3.1 5.21E3 ch3cho+o=ch3co+oh 5.94E12 0.0 1.868E3 ch3cho+oh=ch3co+h2o 3.37E12 0.0 -6.19E2 ch3cho+o2=ch3co+ho2 3.01E13 0.0 3.915E4 ch3cho+ho2=ch3co+h2o2 3.01E12 0.0 1.192E4 ch3o2+ch3cho=ch3o2h+ch3co 3.01E12 0.0 1.192E4 ch3cho+oh=ch2cho+h2o 1.72E5 2.4 8.15E2 ch2cho(+M)=ch2co+h(+M) 1.43E15 -0.15 4.56E4 LOW/6.0E29 -3.8E0 4.342E4/ TROE/9.85E-1 3.93E2 9.8E9 5.0E9/ ch2cho(+M)=ch3+co(+M) 2.93E12 0.29 4.03E4 LOW/9.52E33 -5.07E0 4.13E4/ TROE/7.13E-17 1.15E3 4.99E9 1.79E9/ ch2cho+o2=ch2co+ho2 7.05E7 1.63 2.529E4 ch2cho+o2=>ch2o+co+oh 8.953E13 -0.6 1.012E4 !==========CH3CO================== ch3co(+M)=ch3+co(+M) 1.07E12 0.63 1.69E4 LOW/5.65E18 -9.7E-1 1.46E4/ TROE/6.29E-1 8.73E9 5.52E0 7.6E7/ ch3co+h=ch2co+h2 2.0E13 0.0 0.0E0 ch3co+o=ch2co+oh 2.0E13 0.0 0.0E0 ch3co(+M)=ch2co+h(+M) 9.413E7 1.917 4.499E4 LOW/1.516E51 -1.027E1 5.539E4/ TROE/6.009E-1 8.103E9 6.677E2 5.0E9/ !==============CH2CO============= ch2+co(+M)=ch2co(+M) 8.1E11 0.0 0.0E0 h2/2.0/ h2o/6.0/ co/1.5/ co2/2.0/ ch4/2.0/ LOW/2.69E33 -5.11E0 7.095E3/ TROE/5.907E-1 2.75E2 1.226E3 5.185E3/ ch2co+h=hcco+h2 1.401E15 -0.171 8.783E3 ch2co+h=ch3+co 7.704E13 -0.171 4.183E3 ch2co+o=ch2+co2 1.75E12 0.0 1.35E3 ch2co+o=hcco+oh 1.0E13 0.0 8.0E3 ch2co+oh=hcco+h2o 1.0E13 0.0 2.0E3 ch+ch2o=h+ch2co 9.46E13 0.0 -5.15E2 !==============CH4==================== ch2o+ch3=hco+ch4 3.83E1 3.36 4.312E3 hco+ch3=ch4+co 2.65E13 0.0 0.0E0 ch3o+ch3=ch2o+ch4 1.2E13 0.0 0.0E0 ch3+h(+M)=ch4(+M) 1.27E16 -0.63 3.83E2 h2/2.0/ h2o/6.0/ co/1.5/ co2/2.0/ ch4/2.0/ LOW/2.477E33 -4.76E0 2.44E3/ TROE/7.83E-1 7.4E1 2.941E3 6.964E3/ ch4+h=ch3+h2 6.14E5 2.5 9.587E3 ch4+oh=ch3+h2o 5.83E4 2.6 2.19E3 ch4+o=ch3+oh 1.02E9 1.5 8.6E3 ch4+ho2=ch3+h2o2 1.695E1 3.74 2.101E4 ch3+ho2=ch4+o2 1.16E5 2.23 -3.022E3 ch3cho(+M)=ch4+co(+M) 2.72E21 -1.74 8.636E4 LOW/1.144E58 -1.13E1 9.591E4/ TROE/2.49E-3 7.181E2 6.089E0 3.78E3/ ch3cho+ch3=ch3co+ch4 7.08E-4 4.58 1.966E3 ch4+ch3o2=ch3+ch3o2h 9.6E-1 3.77 1.781E4 ch3co+ch3=ch2co+ch4 5.0E13 0.0 0.0E0 !=============CH3================== ch3o(+M)=ch2o+h(+M) 6.8E13 0.0 2.617E4 h2/2.0/ h2o/6.0/ co/1.5/ co2/2.0/ ch4/2.0/ LOW/1.867E25 -3.0E0 2.431E4/ TROE/9.0E-1 2.5E3 1.3E3 1.0E99/ ch3o+o2=ch2o+ho2 4.38E-19 9.5 -5.501E3 ch3o+h=ch2o+h2 2.0E13 0.0 0.0E0 ch3o+ho2=ch2o+h2o2 3.01E11 0.0 0.0E0 ch3+oh=ch2o+h2 1.984E15 -1.21 5.993E3 ch3+oh=h+ch3o 1.37E10 0.716 1.267E4 ch3+ho2=ch3o+oh 1.0E12 0.269 -6.875E2 ch3+o=ch2o+h 5.54E13 0.05 -1.36E2 ch3+o2=ch3o+o 7.546E12 0.0 2.832E4 ch3+o2=ch2o+oh 2.641E0 3.283 8.105E3 ch3+o2(+M)=ch3o2(+M) 7.812E9 0.9 0.0E0 LOW/6.85E24 -3.0E0 0.0E0/ TROE/6.0E-1 1.0E3 7.0E1 1.7E3/ ch3o2+ch2o=ch3o2h+hco 1.99E12 0.0 1.166E4 ch3o2+ch3=2ch3o 5.08E12 0.0 -1.411E3 ch3o2+ho2=ch3o2h+o2 2.47E11 0.0 -1.57E3 2ch3o2=>o2+2ch3o 1.4E16 -1.61 1.86E3 ch3o2+h=ch3o+oh 9.6E13 0.0 0.0E0 ch3o2+o=ch3o+o2 3.6E13 0.0 0.0E0 ch3o2h=ch3o+oh 6.31E14 0.0 4.23E4 h2+ch3o2=h+ch3o2h 1.5E14 0.0 2.603E4 !=============H2-O2=================== h+o2=o+oh 1.04E14 0.0 1.529E4 o+h2=h+oh 5.08E4 2.67 6.292E3 oh+h2=h+h2o 4.38E13 0.0 6.99E3 o+h2o=2oh 2.97E6 2.02 1.34E4 h2+M=2h+M 4.577E19 -1.4 1.044E5 h2/2.5/ h2o/12.0/ co/1.9/ co2/3.8/ ch4/2.0/ 2o+M=o2+M 6.165E15 -0.5 0.0E0 h2/2.5/ h2o/12.0/ co/1.9/ co2/3.8/ ch4/2.0/ o+h+M=oh+M 4.714E18 -1.0 0.0E0 h2/2.5/ h2o/12.0/ co/1.5/ co2/2.0/ ch4/2.0/ h+oh+M=h2o+M 3.5E22 -2.0 0.0E0 h2/0.73/ h2o/3.65/ ch4/2.0/ c2h6/3.0/ h+o2(+M)=ho2(+M) 4.65E12 0.44 0.0E0 h2/1.3/ h2o/10.0/ co/1.9/ co2/3.8/ ch4/2.0/ LOW/1.737E19 -1.23E0 0.0E0/ TROE/6.7E-1 1.0E-30 1.0E30 1.0E30/ ho2+h=2oh 7.079E13 0.0 2.95E2 h2+o2=h+ho2 5.176E5 2.433 5.35E4 ho2+o=oh+o2 3.25E13 0.0 0.0E0 ho2+oh=h2o+o2 2.456E13 0.0 -4.97E2 2ho2=h2o2+o2 1.3E11 0.0 -1.63E3 DUP 2ho2=h2o2+o2 3.658E14 0.0 1.2E4 DUP h2o2(+M)=2oh(+M) 2.0E12 0.9 4.875E4 h2/3.7/ o2/1.2/ h2o/0.0/ n2/1.5/ h2o2/7.7/ LOW/2.49E24 -2.3E0 4.875E4/ TROE/4.3E-1 1.0E-30 1.0E30/ h2o2+h=h2o+oh 2.41E13 0.0 3.97E3 h2o2+h=h2+ho2 2.15E10 1.0 6.0E3 h2o2+o=oh+ho2 9.55E6 2.0 3.97E3 h2o2+oh=h2o+ho2 1.74E12 0.0 3.18E2 DUP h2o2+oh=h2o+ho2 7.59E13 0.0 7.269E3 DUP !==============CO================== co+o(+M)=co2(+M) 1.362E10 0.0 2.384E3 h2/2.0/ h2o/12.0/ co/1.75/ co2/3.6/ LOW/1.173E24 -2.79E0 4.191E3/ co+o2=co2+o 1.119E12 0.0 4.77E4 co+oh=co2+h 7.015E4 2.053 -3.557E2 DUP co+oh=co2+h 5.757E12 -0.664 3.318E2 DUP co+ho2=co2+oh 1.57E5 2.18 1.794E4 !==============HCCO=============== hcco+oh=>h2+2co 1.0E14 0.0 0.0E0 hcco+o=>h+2co 8.0E13 0.0 0.0E0 hcco+o2=>oh+2co 1.91E11 -0.02 1.02E3 hcco+o2=>co2+co+h 4.78E12 -0.142 1.15E3 ch+co+M=hcco+M 7.57E22 -1.9 0.0E0 !==============HCO============= hco+M=h+co+M 5.7E11 0.66 1.487E4 h2/2.0/ h2o/12.0/ co/1.5/ co2/2.0/ ch4/2.0/ hco+o2=co+ho2 7.58E12 0.0 4.1E2 hco+h=co+h2 7.34E13 0.0 0.0E0 hco+o=co+oh 3.02E13 0.0 0.0E0 hco+o=co2+h 3.0E13 0.0 0.0E0 hco+oh=co+h2o 1.02E14 0.0 0.0E0 hco+ho2=>co2+h+oh 3.0E13 0.0 0.0E0 2hco=>h2+2co 3.0E12 0.0 0.0E0 ch2o+o2=hco+ho2 8.07E15 0.0 5.342E4 2hco=ch2o+co 1.8E13 0.0 0.0E0 hco+h(+M)=ch2o(+M) 1.09E12 0.48 -2.6E2 h2/2.0/ h2o/6.0/ co/1.5/ co2/2.0/ ch4/2.0/ LOW/1.35E24 -2.57E0 1.425E3/ TROE/7.824E-1 2.71E2 2.755E3 6.57E3/ ch2o+oh=hco+h2o 7.82E7 1.63 -1.055E3 ch2o+h=hco+h2 5.74E7 1.9 2.74E3 ch2o+o=hco+oh 6.26E9 1.15 2.26E3 ch2o+ho2=hco+h2o2 1.88E4 2.7 1.152E4 ch2+o2=hco+oh 1.06E13 0.0 1.5E3 ch2+o2=>co2+2h 2.64E12 0.0 1.5E3 ch2+o=>co+2h 5.0E13 0.0 0.0E0 ch2+h=ch+h2 1.0E18 -1.56 0.0E0 DUP ch2+oh=ch+h2o 1.13E7 2.0 3.0E3 ch+o2=hco+o 3.3E13 0.0 0.0E0 ch+o=co+h 5.7E13 0.0 0.0E0 ch+oh=hco+h 3.0E13 0.0 0.0E0 ch2+h=ch+h2 2.7E11 0.67 2.57E4 DUP ch+h2o=h+ch2o 1.713E13 0.0 -7.55E2 ch+co2=hco+co 1.7E12 0.0 6.85E2 co+h2(+M)=ch2o(+M) 4.3E7 1.5 7.96E4 h2/2.0/ h2o/6.0/ co/1.5/ co2/2.0/ ch4/2.0/ LOW/5.07E27 -3.42E0 8.435E4/ TROE/9.32E-1 1.97E2 1.54E3 1.03E4/ ch2+h(+M)=ch3(+M) 2.5E16 -0.8 0.0E0 h2/2.0/ h2o/6.0/ co/1.5/ co2/2.0/ ch4/2.0/ LOW/3.2E27 -3.14E0 1.23E3/ TROE/6.8E-1 7.8E1 1.995E3 5.59E3/ !====================NOx============== n+no<=>n2+o 3.500e+13 .000 330.00 n+o2<=>no+o 2.650e+12 .000 6400.00 n+oh<=>no+h 7.333e+13 .000 1120.00 n2o+o<=>n2+o2 1.400e+12 .000 10810.00 n2o+o<=>2no 2.900e+13 .000 23150.00 n2o+h<=>n2+oh 4.400e+14 .000 18880.00 n2o+oh<=>n2+ho2 2.000e+12 .000 21060.00 n2o(+m)<=>n2+o(+m) 1.300e+11 .000 59620.00 low / 6.200e+14 .000 56100.00/ h2/2.00/ h2o/6.00/ ch4/2.00/ co/1.50/ co2/2.00/ ho2+no<=>no2+oh 2.110e+12 .000 -480.00 no+o+m<=>no2+m 1.060e+20 -1.410 .00 h2/2.00/ h2o/6.00/ ch4/2.00/ co/1.50/ co2/2.00/ no2+o<=>no+o2 3.900e+12 .000 -240.00 no2+h<=>no+oh 1.320e+14 .000 360.00 !==================PAH building blocks======================= c2h3+o2<=>c2h2+ho2 0.1120E+15 -0.8330 0.2541E+04 ch2cho+ch3<=>c2h5+hco 0.5000E+14 0.0000 0.0000E+00 c2h3+ch2o<=>c2h4+hco 0.5420E+04 2.8100 0.5824E+04 c2h3+h2o2<=>c2h4+ho2 0.1210E+11 0.0000 -.5901E+03 h2+c2h<=>c2h2+h 0.1080E+14 0.0000 0.2165E+04 c2h2+c2h<=>c4h2+h 0.9030E+14 0.0000 0.0000E+00 c2h2+oh<=>c2h+h2o 0.6000E+14 0.0000 0.1292E+05 c2h2+M<=>c2h+h+M 0.1140E+18 0.0000 0.1068E+06 o2/0.400/ h2o/ 6.500/ co/ 0.750/ c2h+c2h3<=>2c2h2 0.1900E+14 0.0000 0.0000E+00 c2h+oh<=>ch2+co 0.1810E+14 0.0000 0.0000E+00 c2h4+c2h<=>c4h4+h 0.1200E+14 0.0000 0.0000E+00 c3h2+o<=>c2h+h+co 0.6800E+14 0.0000 0.0000E+00 c3h3+o<=>ch2o+c2h 0.1400E+15 0.0000 0.0000E+00 2c2h2<=>c4h3+h 0.2000E+10 0.0000 0.5784E+05 c2h2+c2h<=>c4h3 0.4170E+37 -7.3000 0.8723E+04 c4h3+o<=>ch2co+c2h 0.2000E+14 0.0000 0.0000E+00 c4h4+c2h<=>c4h2+c2h3 0.1000E+14 0.0000 0.0000E+00 c4h4+c2h<=>c4h3+c2h2 0.4000E+14 0.0000 0.0000E+00 2c2h3<=>ic4h5+h 0.4000E+14 0.0000 0.0000E+00 ic4h5+c2h<=>2c3h3 0.4000E+13 0.0000 0.0000E+00 c4h2+o<=>c3h2+co 0.7890E+13 0.0000 0.1348E+04 c4h2+oh<=>c3h2+hco 0.6680E+13 0.0000 -.4087E+03 c3h3+oh<=>c3h2+h2o 0.2000E+14 0.0000 0.0000E+00 c3h2+oh<=>c2h2+co+h 0.5000E+14 0.0000 0.0000E+00 c3h3+h<=>c3h2+h2 0.5000E+13 0.0000 0.0000E+00 c3h2+ch2<=>c4h3+h 0.3000E+14 0.0000 0.0000E+00 c3h3+o<=>c2h2+co+h 0.1390E+15 0.0000 0.0000E+00 c2h2+ch2<=>c3h3+h 0.1200E+14 0.0000 0.6577E+04 c3h3+oh<=>hco+c2h3 0.4000E+14 0.0000 0.0000E+00 c4h3+c2h3<=>2c3h3 0.4000E+13 0.0000 0.0000E+00 c4h4+o<=>hco+c3h3 0.3200E+09 1.4400 0.5494E+03 c3h3+ch2<=>h+c4h4 0.4000E+14 0.0000 0.0000E+00 c3h3+c2h3<=>c5h5+h 0.9600E+41 -7.8000 0.2863E+05 c3h3+c2h2<=>c5h5 0.2400E+12 0.0000 0.9995E+04 c4h3+M<=>c4h2+h+M 0.1120E+17 0.0000 0.4651E+05 o2/ 0.400/ h2o/ 6.500/ co/ 0.750/ 2c2h2<=>c4h2+h2 0.1510E+15 0.0000 0.4242E+05 c4h2+h<=>c4h3 0.1100E+31 -4.9200 0.1073E+05 c4h2+h2<=>c4h4 0.4000E+15 0.0000 0.5325E+05 c4h3+h<=>c4h2+h2 0.5000E+14 0.0000 0.0000E+00 c4h3+oh<=>c4h2+h2o 0.3000E+14 0.0000 0.0000E+00 c4h3+h2<=>c2h2+c2h3 0.5010E+11 0.0000 0.1987E+05 c4h4+M<=>c4h3+h+M 0.1100E+21 0.0000 0.9863E+05 c4h4+h<=>c4h3+h2 0.5010E+07 2.0000 0.5961E+04 c4h4+oh<=>c4h3+h2o 0.7500E+07 2.0000 0.5019E+04 c4h4+c2h3<=>c4h3+c2h4 0.5000E+12 0.0000 0.1619E+05 c4h4<=>2c2h2 0.3400E+14 0.0000 0.7664E+05 c2h3+c2h2<=>h+c4h4 0.2000E+12 0.0000 0.4968E+04 ic4h5(+M)<=>c4h4+h(+M) 0.1000E+15 0.0000 0.4968E+05 LOW/0.2000E+16 0.0000E+00 0.4173E+05/ ic4h5+o2<=>c4h4+ho2 0.1000E+13 0.0000 0.2980E+04 ic4h5+h<=>c4h4+h2 0.1000E+15 0.0000 0.0000E+00 ic4h5+oh<=>c4h4+h2o 0.2000E+08 2.0000 0.9991E+03 ic4h5<=>c2h3+c2h2 0.1000E+15 0.0000 0.4361E+05 c5h5+o<=>ic4h5+co 0.1000E+14 0.0000 0.0000E+00 c5h5+oh<=>ch2o+2c2h2 0.2000E+13 0.0000 0.0000E+00 !************************PAH mechanism************************* 2c3h3<=>A1 0.1000E+37 -7.1800 0.8413E+04 2c3h3<=>A1-+h 0.3000E+36 -7.1800 0.8413E+04 c4h3+c2h3<=>A1 0.3000E+14 0.0000 0.0000E+00 c4h3+c2h3<=>A1-+h 0.6000E+13 0.0000 0.0000E+00 c4h3+c2h2<=>A1- 0.5000E+14 0.0000 0.1480E+05 c4h4+c2h2<=>A1-+h 0.1000E+10 0.0000 0.2980E+05 ic4h5+c2h2<=>A1+h 0.1600E+16 -1.3300 0.5365E+04 ic4h5+c2h3<=>A1+h2 0.1800E-12 7.0700 -.3577E+04 ic4h5+c2h<=>A1 0.1000E+14 0.0000 0.0000E+00 ic4h5+c2h<=>A1-+h 0.6000E+13 0.0000 0.0000E+00 A1+c2h<=>A1-+c2h2 0.2000E+14 0.0000 0.0000E+00 A1-+o<=>c5h5+co 0.1000E+15 0.0000 0.0000E+00 A1-+oh<=>c6h5o+h 0.5000E+14 0.0000 0.0000E+00 ic4h5+c4h2<=>A1c2h+h 0.3160E+12 0.0000 0.1788E+04 A1c2h-+h(+M)<=>A1c2h(+M) 0.1000E+15 0.0000 0.0000E+00 LOW/0.6600E+76 -.1630E+02 0.1391E+05/ TROE/0.1000E+01 0.1000E+00 0.5849E+03 0.6113E+04/ h2/ 2.000/ h2o/ 6.000/ co/ 1.500/ c4h3+c4h2<=>A1c2h- 0.9600E+71 -17.7700 0.3112E+05 A1-+c4h2<=>A1c2h+c2h 0.2000E+14 0.0000 0.2186E+05 A1-+c2h3<=>A1c2h+h2 0.7900E+13 0.0000 0.6358E+04 A1-+c4h4<=>A1c2h+c2h3 0.3200E+12 0.0000 0.1352E+04 A1+c2h<=>A1c2h+h 0.1000E+13 0.0000 0.0000E+00 A1-+c2h<=>A1c2h 0.5240E+15 -0.5000 0.5961E+03 A1c2h+o<=>A1c2h-+oh 0.1100E+14 0.0000 0.8147E+04 A1c2h+o<=>c6h5o+c2h 0.2200E+14 0.0000 0.4491E+04 A1c2h+h<=>A1c2h-+h2 0.2700E+14 0.0000 0.9701E+04 A1c2h+h<=>A1-+c2h2 0.2000E+15 0.0000 0.9701E+04 A1c2h+oh<=>A1c2h-+h2o 0.2100E+14 0.0000 0.4570E+04 A1c2h+oh<=>A1-+ch2co 0.2180E-03 4.5000 -.9935E+03 A1c2h+c2h<=>A1c2h-+c2h2 0.2000E+14 0.0000 0.0000E+00 2c4h4<=>A1c2h3 0.1800E+21 -1.9000 0.4020E+05 ic4h5+c4h4<=>A1c2h3+h 0.3160E+12 0.0000 0.5961E+03 A1+c2h3<=>A1c2h3+h 0.7900E+12 0.0000 0.6358E+04 A1-+c2h3<=>A1c2h3 0.1060E+27 -4.0000 0.5266E+04 A1-+c2h4<=>A1c2h3+h 0.2510E+13 0.0000 0.6150E+04 A1c2h3+o<=>A1-+ch2cho 0.3000E+09 1.4500 0.8942E+03 A1c2h3+o<=>A1-+ch3+co 0.1920E+08 1.8300 0.2186E+03 ic4h5+A1=>A2+h2+h 0.5000E+12 0.0000 0.2987E+04 2c5h5<=>A2+2h 0.4300E+14 0.0000 0.9713E+04 2c5h5<=>A2+h2 0.4300E+37 -6.3000 0.4537E+05 A1-+c4h3<=>A2 0.3180E+24 -3.2000 0.4232E+04 A1-+c4h3<=>A2-+h 0.2000E-09 7.1000 0.1562E+04 A1-+c4h4<=>A2+h 0.3300E+34 -5.7000 0.2533E+05 A1c2h-+c2h2<=>A2- 0.4000E+14 0.0000 0.1013E+05 A2+o<=>ch2co+A1c2h 0.2200E+14 0.0000 0.4501E+04 A2+o<=>A2-+oh 0.2000E+14 0.0000 0.1470E+05 A2+h<=>A2-+h2 0.2500E+15 0.0000 0.1590E+05 A2+oh<=>A2-+h2o 0.2100E+14 0.0000 0.4570E+04 A2+oh=>A1c2h+ch2co+h 0.1300E+14 0.0000 0.1053E+05 A2-+h<=>A2 0.7800E+14 0.0000 0.0000E+00 A1c2h-+c4h4<=>A2r5+h 0.1600E+17 -1.3300 0.6557E+04 A2-+c2h2<=>A2r5+h 0.1900E+32 -5.2600 0.2086E+05 A2r5<=>A1c2h+c4h2 0.2000E+18 0.0000 0.1152E+06 A2r5+oh<=>A2-+ch2co 0.1000E+12 0.0000 0.9935E+04 c4h2+A2r5=>A4 0.2413E+03 2.2313 -.1131E+04 A1c2h+A1c2h-<=>A4+h 0.1100E+25 -2.9200 0.1592E+05 A2+A1-<=>A4+h+h2 0.1000E+12 0.0000 0.4968E+04 A2-+A1<=>A4+h+h2 0.1000E+13 0.0000 0.4968E+04 A2-+A1-=>A4+h2 0.4300E+38 -6.3000 0.4477E+05 A1c2h+A1-<=>A3+h 0.1100E+24 -2.9200 0.1592E+05 A1c2h-+A1<=>A3+h 0.1100E+24 -2.9200 0.1592E+05 A2-+c4h4<=>A3+h 0.3300E+34 -5.7000 0.2533E+05 A2-+c4h2<=>A3- 0.3300E+34 -5.7000 0.2533E+05 A2r5+c2h2=>A3 0.2765E+05 2.4500 0.2908E+05 A2+c4h2=>A3 0.2765E+05 2.4500 0.2908E+05 A3+o<=>A3-+oh 0.2000E+14 0.0000 0.1470E+05 A3+h<=>A3-+h2 0.2500E+15 0.0000 0.1590E+05 A3-+o2=>co+hco+A2r5 0.2000E+13 0.0000 0.7352E+04 A3-+h<=>A3 0.1000E+15 0.0000 0.0000E+00 A3-+c2h2<=>A4+h 0.6600E+25 -3.3600 0.1768E+05 A4+oh<=>A3-+ch2co 0.2000E+14 0.0000 0.4173E+05 end