4995 lines
92 KiB
Text
4995 lines
92 KiB
Text
species
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58
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|
(
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N2
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AR
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HE
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H
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O2
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OH
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O
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H2
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H2O
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HO2
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H2O2
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CO
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CO2
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HCO
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CH3
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CH4
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CH2O
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T-CH2
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S-CH2
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C2H4
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CH3O
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C2H5
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C2H6
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CH
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C2H2
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C2H4OOH
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OC2H3OOH
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C2H3
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CH2CHO
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C2H4O
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HCCO
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CH2CO
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C2H
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CH2OH
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CH3OH
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CH3CHO
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CH3CO
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C2H5OH
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CH2CH2OH
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CH3CHOH
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CH3CH2O
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C3H4
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C3H3
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C3H5
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C3H6
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C3H8
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I-C3H7
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N-C3H7
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C3H6OOH
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OC3H5OOH
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C4H10
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PC4H9
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SC4H9
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C4H8
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SC4H9O2
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C4H8OOH1-3
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NC4KET13
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CHCHO
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)
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;
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reactions
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{
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un-named-reaction-0
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{
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type reversibleArrheniusReaction;
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reaction "H + O2 = O + OH";
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A 3.52e+13;
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beta -0.7;
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Ta 8589.85;
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}
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un-named-reaction-1
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{
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type reversibleArrheniusReaction;
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reaction "H2 + O = H + OH";
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A 50.6;
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beta 2.67;
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Ta 3165.57;
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}
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un-named-reaction-2
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{
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type reversibleArrheniusReaction;
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reaction "H2 + OH = H + H2O";
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A 1.17e+06;
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beta 1.3;
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Ta 1829.34;
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}
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un-named-reaction-3
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{
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type reversibleArrheniusReaction;
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reaction "H2O + O = 2OH";
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A 700;
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beta 2.33;
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Ta 7320.98;
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}
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un-named-reaction-4
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{
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type reversiblethirdBodyArrheniusReaction;
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reaction "2H = H2";
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A 1.3e+12;
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beta -1;
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Ta 0;
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coeffs
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58
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|
(
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(N2 1)
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|
(AR 0.5)
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(HE 0.5)
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(H 1)
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(O2 1)
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(OH 1)
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(O 1)
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(H2 2.5)
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(H2O 12)
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(HO2 1)
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(H2O2 1)
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(CO 1.9)
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(CO2 3.8)
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(HCO 1)
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(CH3 1)
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(CH4 1)
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(CH2O 1)
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(T-CH2 1)
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(S-CH2 1)
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(C2H4 1)
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(CH3O 1)
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(C2H5 1)
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(C2H6 1)
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(CH 1)
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(C2H2 1)
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(C2H4OOH 1)
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(OC2H3OOH 1)
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(C2H3 1)
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(CH2CHO 1)
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(C2H4O 1)
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(HCCO 1)
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(CH2CO 1)
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(C2H 1)
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(CH2OH 1)
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(CH3OH 1)
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(CH3CHO 1)
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(CH3CO 1)
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(C2H5OH 1)
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(CH2CH2OH 1)
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(CH3CHOH 1)
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(CH3CH2O 1)
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(C3H4 1)
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(C3H3 1)
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(C3H5 1)
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(C3H6 1)
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(C3H8 1)
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(I-C3H7 1)
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(N-C3H7 1)
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(C3H6OOH 1)
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(OC3H5OOH 1)
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(C4H10 1)
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(PC4H9 1)
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(SC4H9 1)
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(C4H8 1)
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(SC4H9O2 1)
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(C4H8OOH1-3 1)
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(NC4KET13 1)
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(CHCHO 1)
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)
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;
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}
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un-named-reaction-5
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{
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type reversiblethirdBodyArrheniusReaction;
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reaction "H + OH = H2O";
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A 4e+16;
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beta -2;
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Ta 0;
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coeffs
|
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58
|
|
(
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(N2 1)
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(AR 0.38)
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(HE 0.38)
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(H 1)
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(O2 1)
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(OH 1)
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(O 1)
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(H2 2.5)
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(H2O 12)
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(HO2 1)
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(H2O2 1)
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(CO 1.9)
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(CO2 3.8)
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(HCO 1)
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(CH3 1)
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(CH4 1)
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(CH2O 1)
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(T-CH2 1)
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(S-CH2 1)
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(C2H4 1)
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(CH3O 1)
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(C2H5 1)
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(C2H6 1)
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(CH 1)
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(C2H2 1)
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(C2H4OOH 1)
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(OC2H3OOH 1)
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(C2H3 1)
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(CH2CHO 1)
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(C2H4O 1)
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(HCCO 1)
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(CH2CO 1)
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(C2H 1)
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(CH2OH 1)
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(CH3OH 1)
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(CH3CHO 1)
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(CH3CO 1)
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(C2H5OH 1)
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(CH2CH2OH 1)
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(CH3CHOH 1)
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(CH3CH2O 1)
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(C3H4 1)
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(C3H3 1)
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(C3H5 1)
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(C3H6 1)
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(C3H8 1)
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(I-C3H7 1)
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(N-C3H7 1)
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(C3H6OOH 1)
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(OC3H5OOH 1)
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(C4H10 1)
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(PC4H9 1)
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(SC4H9 1)
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(C4H8 1)
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(SC4H9O2 1)
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(C4H8OOH1-3 1)
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(NC4KET13 1)
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(CHCHO 1)
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)
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;
|
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}
|
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un-named-reaction-6
|
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{
|
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type reversiblethirdBodyArrheniusReaction;
|
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reaction "2O = O2";
|
|
A 6.17e+09;
|
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beta -0.5;
|
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Ta 0;
|
|
coeffs
|
|
58
|
|
(
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|
(N2 1)
|
|
(AR 0.2)
|
|
(HE 0.2)
|
|
(H 1)
|
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(O2 1)
|
|
(OH 1)
|
|
(O 1)
|
|
(H2 2.5)
|
|
(H2O 12)
|
|
(HO2 1)
|
|
(H2O2 1)
|
|
(CO 1.9)
|
|
(CO2 3.8)
|
|
(HCO 1)
|
|
(CH3 1)
|
|
(CH4 1)
|
|
(CH2O 1)
|
|
(T-CH2 1)
|
|
(S-CH2 1)
|
|
(C2H4 1)
|
|
(CH3O 1)
|
|
(C2H5 1)
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|
(C2H6 1)
|
|
(CH 1)
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|
(C2H2 1)
|
|
(C2H4OOH 1)
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|
(OC2H3OOH 1)
|
|
(C2H3 1)
|
|
(CH2CHO 1)
|
|
(C2H4O 1)
|
|
(HCCO 1)
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|
(CH2CO 1)
|
|
(C2H 1)
|
|
(CH2OH 1)
|
|
(CH3OH 1)
|
|
(CH3CHO 1)
|
|
(CH3CO 1)
|
|
(C2H5OH 1)
|
|
(CH2CH2OH 1)
|
|
(CH3CHOH 1)
|
|
(CH3CH2O 1)
|
|
(C3H4 1)
|
|
(C3H3 1)
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|
(C3H5 1)
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|
(C3H6 1)
|
|
(C3H8 1)
|
|
(I-C3H7 1)
|
|
(N-C3H7 1)
|
|
(C3H6OOH 1)
|
|
(OC3H5OOH 1)
|
|
(C4H10 1)
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|
(PC4H9 1)
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|
(SC4H9 1)
|
|
(C4H8 1)
|
|
(SC4H9O2 1)
|
|
(C4H8OOH1-3 1)
|
|
(NC4KET13 1)
|
|
(CHCHO 1)
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|
)
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|
;
|
|
}
|
|
un-named-reaction-7
|
|
{
|
|
type reversiblethirdBodyArrheniusReaction;
|
|
reaction "H + O = OH";
|
|
A 4.71e+12;
|
|
beta -1;
|
|
Ta 0;
|
|
coeffs
|
|
58
|
|
(
|
|
(N2 1)
|
|
(AR 0.75)
|
|
(HE 0.75)
|
|
(H 1)
|
|
(O2 1)
|
|
(OH 1)
|
|
(O 1)
|
|
(H2 2.5)
|
|
(H2O 12)
|
|
(HO2 1)
|
|
(H2O2 1)
|
|
(CO 1.9)
|
|
(CO2 3.8)
|
|
(HCO 1)
|
|
(CH3 1)
|
|
(CH4 1)
|
|
(CH2O 1)
|
|
(T-CH2 1)
|
|
(S-CH2 1)
|
|
(C2H4 1)
|
|
(CH3O 1)
|
|
(C2H5 1)
|
|
(C2H6 1)
|
|
(CH 1)
|
|
(C2H2 1)
|
|
(C2H4OOH 1)
|
|
(OC2H3OOH 1)
|
|
(C2H3 1)
|
|
(CH2CHO 1)
|
|
(C2H4O 1)
|
|
(HCCO 1)
|
|
(CH2CO 1)
|
|
(C2H 1)
|
|
(CH2OH 1)
|
|
(CH3OH 1)
|
|
(CH3CHO 1)
|
|
(CH3CO 1)
|
|
(C2H5OH 1)
|
|
(CH2CH2OH 1)
|
|
(CH3CHOH 1)
|
|
(CH3CH2O 1)
|
|
(C3H4 1)
|
|
(C3H3 1)
|
|
(C3H5 1)
|
|
(C3H6 1)
|
|
(C3H8 1)
|
|
(I-C3H7 1)
|
|
(N-C3H7 1)
|
|
(C3H6OOH 1)
|
|
(OC3H5OOH 1)
|
|
(C4H10 1)
|
|
(PC4H9 1)
|
|
(SC4H9 1)
|
|
(C4H8 1)
|
|
(SC4H9O2 1)
|
|
(C4H8OOH1-3 1)
|
|
(NC4KET13 1)
|
|
(CHCHO 1)
|
|
)
|
|
;
|
|
}
|
|
un-named-reaction-8
|
|
{
|
|
type reversibleArrheniusTroeFallOffReaction;
|
|
reaction "H + O2 = HO2";
|
|
k0
|
|
{
|
|
A 5.75e+13;
|
|
beta -1.4;
|
|
Ta 0;
|
|
}
|
|
kInf
|
|
{
|
|
A 4.65e+09;
|
|
beta 0.44;
|
|
Ta 0;
|
|
}
|
|
F
|
|
{
|
|
alpha 0.5;
|
|
Tsss 1e-30;
|
|
Ts 1e+30;
|
|
Tss 0;
|
|
}
|
|
thirdBodyEfficiencies
|
|
{
|
|
coeffs
|
|
58
|
|
(
|
|
(N2 1)
|
|
(AR 0.7)
|
|
(HE 0.7)
|
|
(H 1)
|
|
(O2 1)
|
|
(OH 1)
|
|
(O 1)
|
|
(H2 2.5)
|
|
(H2O 16)
|
|
(HO2 1)
|
|
(H2O2 1)
|
|
(CO 1.2)
|
|
(CO2 2.4)
|
|
(HCO 1)
|
|
(CH3 1)
|
|
(CH4 1)
|
|
(CH2O 1)
|
|
(T-CH2 1)
|
|
(S-CH2 1)
|
|
(C2H4 1)
|
|
(CH3O 1)
|
|
(C2H5 1)
|
|
(C2H6 1.5)
|
|
(CH 1)
|
|
(C2H2 1)
|
|
(C2H4OOH 1)
|
|
(OC2H3OOH 1)
|
|
(C2H3 1)
|
|
(CH2CHO 1)
|
|
(C2H4O 1)
|
|
(HCCO 1)
|
|
(CH2CO 1)
|
|
(C2H 1)
|
|
(CH2OH 1)
|
|
(CH3OH 1)
|
|
(CH3CHO 1)
|
|
(CH3CO 1)
|
|
(C2H5OH 1)
|
|
(CH2CH2OH 1)
|
|
(CH3CHOH 1)
|
|
(CH3CH2O 1)
|
|
(C3H4 1)
|
|
(C3H3 1)
|
|
(C3H5 1)
|
|
(C3H6 1)
|
|
(C3H8 1)
|
|
(I-C3H7 1)
|
|
(N-C3H7 1)
|
|
(C3H6OOH 1)
|
|
(OC3H5OOH 1)
|
|
(C4H10 1)
|
|
(PC4H9 1)
|
|
(SC4H9 1)
|
|
(C4H8 1)
|
|
(SC4H9O2 1)
|
|
(C4H8OOH1-3 1)
|
|
(NC4KET13 1)
|
|
(CHCHO 1)
|
|
)
|
|
;
|
|
}
|
|
}
|
|
un-named-reaction-9
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "H + HO2 = 2OH";
|
|
A 7.08e+10;
|
|
beta 0;
|
|
Ta 148.415;
|
|
}
|
|
un-named-reaction-10
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "H + HO2 = H2 + O2";
|
|
A 1.66e+10;
|
|
beta 0;
|
|
Ta 414.099;
|
|
}
|
|
un-named-reaction-11
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "H + HO2 = H2O + O";
|
|
A 3.1e+10;
|
|
beta 0;
|
|
Ta 865.96;
|
|
}
|
|
un-named-reaction-12
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "HO2 + O = O2 + OH";
|
|
A 2e+10;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-13
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "HO2 + OH = H2O + O2";
|
|
A 7e+09;
|
|
beta 0;
|
|
Ta -550.849;
|
|
}
|
|
un-named-reaction-14
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "HO2 + OH = H2O + O2";
|
|
A 4.5e+11;
|
|
beta 0;
|
|
Ta 5500.05;
|
|
}
|
|
un-named-reaction-15
|
|
{
|
|
type reversibleArrheniusTroeFallOffReaction;
|
|
reaction "2OH = H2O2";
|
|
k0
|
|
{
|
|
A 2.76e+19;
|
|
beta -3.2;
|
|
Ta 0;
|
|
}
|
|
kInf
|
|
{
|
|
A 9.55e+10;
|
|
beta -0.27;
|
|
Ta 0;
|
|
}
|
|
F
|
|
{
|
|
alpha 0.57;
|
|
Tsss 1e+30;
|
|
Ts 1e-30;
|
|
Tss 0;
|
|
}
|
|
thirdBodyEfficiencies
|
|
{
|
|
coeffs
|
|
58
|
|
(
|
|
(N2 1)
|
|
(AR 0.7)
|
|
(HE 0.4)
|
|
(H 1)
|
|
(O2 1)
|
|
(OH 1)
|
|
(O 1)
|
|
(H2 2.5)
|
|
(H2O 6)
|
|
(HO2 1)
|
|
(H2O2 6)
|
|
(CO 1.5)
|
|
(CO2 2)
|
|
(HCO 1)
|
|
(CH3 1)
|
|
(CH4 1)
|
|
(CH2O 1)
|
|
(T-CH2 1)
|
|
(S-CH2 1)
|
|
(C2H4 1)
|
|
(CH3O 1)
|
|
(C2H5 1)
|
|
(C2H6 1)
|
|
(CH 1)
|
|
(C2H2 1)
|
|
(C2H4OOH 1)
|
|
(OC2H3OOH 1)
|
|
(C2H3 1)
|
|
(CH2CHO 1)
|
|
(C2H4O 1)
|
|
(HCCO 1)
|
|
(CH2CO 1)
|
|
(C2H 1)
|
|
(CH2OH 1)
|
|
(CH3OH 1)
|
|
(CH3CHO 1)
|
|
(CH3CO 1)
|
|
(C2H5OH 1)
|
|
(CH2CH2OH 1)
|
|
(CH3CHOH 1)
|
|
(CH3CH2O 1)
|
|
(C3H4 1)
|
|
(C3H3 1)
|
|
(C3H5 1)
|
|
(C3H6 1)
|
|
(C3H8 1)
|
|
(I-C3H7 1)
|
|
(N-C3H7 1)
|
|
(C3H6OOH 1)
|
|
(OC3H5OOH 1)
|
|
(C4H10 1)
|
|
(PC4H9 1)
|
|
(SC4H9 1)
|
|
(C4H8 1)
|
|
(SC4H9O2 1)
|
|
(C4H8OOH1-3 1)
|
|
(NC4KET13 1)
|
|
(CHCHO 1)
|
|
)
|
|
;
|
|
}
|
|
}
|
|
un-named-reaction-16
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "2HO2 = H2O2 + O2";
|
|
A 1.03e+11;
|
|
beta 0;
|
|
Ta 5556.59;
|
|
}
|
|
un-named-reaction-17
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "2HO2 = H2O2 + O2";
|
|
A 1.94e+08;
|
|
beta 0;
|
|
Ta -709.006;
|
|
}
|
|
un-named-reaction-18
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "H + H2O2 = H2 + HO2";
|
|
A 2.3e+10;
|
|
beta 0;
|
|
Ta 4000.62;
|
|
}
|
|
un-named-reaction-19
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "H + H2O2 = H2O + OH";
|
|
A 1e+10;
|
|
beta 0;
|
|
Ta 1804.09;
|
|
}
|
|
un-named-reaction-20
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "H2O2 + OH = H2O + HO2";
|
|
A 1.74e+09;
|
|
beta 0;
|
|
Ta 721.632;
|
|
}
|
|
un-named-reaction-21
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "H2O2 + OH = H2O + HO2";
|
|
A 7.59e+10;
|
|
beta 0;
|
|
Ta 3659.89;
|
|
}
|
|
un-named-reaction-22
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "H2O2 + O = HO2 + OH";
|
|
A 9630;
|
|
beta 2;
|
|
Ta 2008.55;
|
|
}
|
|
un-named-reaction-23
|
|
{
|
|
type reversibleArrheniusTroeFallOffReaction;
|
|
reaction "CO + O = CO2";
|
|
k0
|
|
{
|
|
A 1.55e+18;
|
|
beta -2.79;
|
|
Ta 2108.98;
|
|
}
|
|
kInf
|
|
{
|
|
A 1.8e+08;
|
|
beta 0;
|
|
Ta 1199.72;
|
|
}
|
|
F
|
|
{
|
|
alpha 1;
|
|
Tsss 1;
|
|
Ts 1e+07;
|
|
Tss 1e+07;
|
|
}
|
|
thirdBodyEfficiencies
|
|
{
|
|
coeffs
|
|
58
|
|
(
|
|
(N2 1)
|
|
(AR 0.7)
|
|
(HE 0.7)
|
|
(H 1)
|
|
(O2 1)
|
|
(OH 1)
|
|
(O 1)
|
|
(H2 2.5)
|
|
(H2O 12)
|
|
(HO2 1)
|
|
(H2O2 1)
|
|
(CO 2)
|
|
(CO2 4)
|
|
(HCO 1)
|
|
(CH3 1)
|
|
(CH4 1)
|
|
(CH2O 1)
|
|
(T-CH2 1)
|
|
(S-CH2 1)
|
|
(C2H4 1)
|
|
(CH3O 1)
|
|
(C2H5 1)
|
|
(C2H6 1)
|
|
(CH 1)
|
|
(C2H2 1)
|
|
(C2H4OOH 1)
|
|
(OC2H3OOH 1)
|
|
(C2H3 1)
|
|
(CH2CHO 1)
|
|
(C2H4O 1)
|
|
(HCCO 1)
|
|
(CH2CO 1)
|
|
(C2H 1)
|
|
(CH2OH 1)
|
|
(CH3OH 1)
|
|
(CH3CHO 1)
|
|
(CH3CO 1)
|
|
(C2H5OH 1)
|
|
(CH2CH2OH 1)
|
|
(CH3CHOH 1)
|
|
(CH3CH2O 1)
|
|
(C3H4 1)
|
|
(C3H3 1)
|
|
(C3H5 1)
|
|
(C3H6 1)
|
|
(C3H8 1)
|
|
(I-C3H7 1)
|
|
(N-C3H7 1)
|
|
(C3H6OOH 1)
|
|
(OC3H5OOH 1)
|
|
(C4H10 1)
|
|
(PC4H9 1)
|
|
(SC4H9 1)
|
|
(C4H8 1)
|
|
(SC4H9O2 1)
|
|
(C4H8OOH1-3 1)
|
|
(NC4KET13 1)
|
|
(CHCHO 1)
|
|
)
|
|
;
|
|
}
|
|
}
|
|
un-named-reaction-24
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CO + OH = CO2 + H";
|
|
A 4400;
|
|
beta 1.5;
|
|
Ta -372.845;
|
|
}
|
|
un-named-reaction-25
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CO + HO2 = CO2 + OH";
|
|
A 2e+10;
|
|
beta 0;
|
|
Ta 11546.1;
|
|
}
|
|
un-named-reaction-26
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CO + O2 = CO2 + O";
|
|
A 1e+09;
|
|
beta 0;
|
|
Ta 24003.6;
|
|
}
|
|
un-named-reaction-27
|
|
{
|
|
type reversiblethirdBodyArrheniusReaction;
|
|
reaction "HCO = CO + H";
|
|
A 1.86e+14;
|
|
beta -1;
|
|
Ta 8554.97;
|
|
coeffs
|
|
58
|
|
(
|
|
(N2 1)
|
|
(AR 1)
|
|
(HE 1)
|
|
(H 1)
|
|
(O2 1)
|
|
(OH 1)
|
|
(O 1)
|
|
(H2 1.9)
|
|
(H2O 12)
|
|
(HO2 1)
|
|
(H2O2 1)
|
|
(CO 2.5)
|
|
(CO2 2.5)
|
|
(HCO 1)
|
|
(CH3 1)
|
|
(CH4 1)
|
|
(CH2O 1)
|
|
(T-CH2 1)
|
|
(S-CH2 1)
|
|
(C2H4 1)
|
|
(CH3O 1)
|
|
(C2H5 1)
|
|
(C2H6 1)
|
|
(CH 1)
|
|
(C2H2 1)
|
|
(C2H4OOH 1)
|
|
(OC2H3OOH 1)
|
|
(C2H3 1)
|
|
(CH2CHO 1)
|
|
(C2H4O 1)
|
|
(HCCO 1)
|
|
(CH2CO 1)
|
|
(C2H 1)
|
|
(CH2OH 1)
|
|
(CH3OH 1)
|
|
(CH3CHO 1)
|
|
(CH3CO 1)
|
|
(C2H5OH 1)
|
|
(CH2CH2OH 1)
|
|
(CH3CHOH 1)
|
|
(CH3CH2O 1)
|
|
(C3H4 1)
|
|
(C3H3 1)
|
|
(C3H5 1)
|
|
(C3H6 1)
|
|
(C3H8 1)
|
|
(I-C3H7 1)
|
|
(N-C3H7 1)
|
|
(C3H6OOH 1)
|
|
(OC3H5OOH 1)
|
|
(C4H10 1)
|
|
(PC4H9 1)
|
|
(SC4H9 1)
|
|
(C4H8 1)
|
|
(SC4H9O2 1)
|
|
(C4H8OOH1-3 1)
|
|
(NC4KET13 1)
|
|
(CHCHO 1)
|
|
)
|
|
;
|
|
}
|
|
un-named-reaction-28
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "H + HCO = CO + H2";
|
|
A 5e+10;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-29
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "HCO + O = CO + OH";
|
|
A 3e+10;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-30
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "HCO + O = CO2 + H";
|
|
A 3e+10;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-31
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "HCO + OH = CO + H2O";
|
|
A 3e+10;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-32
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "HCO + O2 = CO + HO2";
|
|
A 7.58e+09;
|
|
beta 0;
|
|
Ta 206.265;
|
|
}
|
|
un-named-reaction-33
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH3 + HCO = CH4 + CO";
|
|
A 5e+10;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-34
|
|
{
|
|
type reversibleArrheniusTroeFallOffReaction;
|
|
reaction "H + HCO = CH2O";
|
|
k0
|
|
{
|
|
A 1.35e+18;
|
|
beta -2.57;
|
|
Ta 213.843;
|
|
}
|
|
kInf
|
|
{
|
|
A 1.09e+09;
|
|
beta 0.48;
|
|
Ta -130.857;
|
|
}
|
|
F
|
|
{
|
|
alpha 0.7824;
|
|
Tsss 271;
|
|
Ts 2755;
|
|
Tss 6570;
|
|
}
|
|
thirdBodyEfficiencies
|
|
{
|
|
coeffs
|
|
58
|
|
(
|
|
(N2 1)
|
|
(AR 0.7)
|
|
(HE 1)
|
|
(H 1)
|
|
(O2 1)
|
|
(OH 1)
|
|
(O 1)
|
|
(H2 2)
|
|
(H2O 6)
|
|
(HO2 1)
|
|
(H2O2 1)
|
|
(CO 1.5)
|
|
(CO2 2)
|
|
(HCO 1)
|
|
(CH3 1)
|
|
(CH4 2)
|
|
(CH2O 1)
|
|
(T-CH2 1)
|
|
(S-CH2 1)
|
|
(C2H4 1)
|
|
(CH3O 1)
|
|
(C2H5 1)
|
|
(C2H6 3)
|
|
(CH 1)
|
|
(C2H2 1)
|
|
(C2H4OOH 1)
|
|
(OC2H3OOH 1)
|
|
(C2H3 1)
|
|
(CH2CHO 1)
|
|
(C2H4O 1)
|
|
(HCCO 1)
|
|
(CH2CO 1)
|
|
(C2H 1)
|
|
(CH2OH 1)
|
|
(CH3OH 1)
|
|
(CH3CHO 1)
|
|
(CH3CO 1)
|
|
(C2H5OH 1)
|
|
(CH2CH2OH 1)
|
|
(CH3CHOH 1)
|
|
(CH3CH2O 1)
|
|
(C3H4 1)
|
|
(C3H3 1)
|
|
(C3H5 1)
|
|
(C3H6 1)
|
|
(C3H8 1)
|
|
(I-C3H7 1)
|
|
(N-C3H7 1)
|
|
(C3H6OOH 1)
|
|
(OC3H5OOH 1)
|
|
(C4H10 1)
|
|
(PC4H9 1)
|
|
(SC4H9 1)
|
|
(C4H8 1)
|
|
(SC4H9O2 1)
|
|
(C4H8OOH1-3 1)
|
|
(NC4KET13 1)
|
|
(CHCHO 1)
|
|
)
|
|
;
|
|
}
|
|
}
|
|
un-named-reaction-35
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH2O + H = H2 + HCO";
|
|
A 57400;
|
|
beta 1.9;
|
|
Ta 1383.13;
|
|
}
|
|
un-named-reaction-36
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH2O + O = HCO + OH";
|
|
A 3.5e+10;
|
|
beta 0;
|
|
Ta 1768;
|
|
}
|
|
un-named-reaction-37
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH2O + OH = H2O + HCO";
|
|
A 3.9e+07;
|
|
beta 0.89;
|
|
Ta 204.463;
|
|
}
|
|
un-named-reaction-38
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH2O + O2 = HCO + HO2";
|
|
A 6e+10;
|
|
beta 0;
|
|
Ta 20468;
|
|
}
|
|
un-named-reaction-39
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH2O + HO2 = H2O2 + HCO";
|
|
A 41.1;
|
|
beta 2.5;
|
|
Ta 5138.04;
|
|
}
|
|
un-named-reaction-40
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH4 + H = CH3 + H2";
|
|
A 13;
|
|
beta 3;
|
|
Ta 4044.76;
|
|
}
|
|
un-named-reaction-41
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH4 + OH = CH3 + H2O";
|
|
A 16000;
|
|
beta 1.83;
|
|
Ta 1399.97;
|
|
}
|
|
un-named-reaction-42
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH4 + O = CH3 + OH";
|
|
A 1.9e+06;
|
|
beta 1.44;
|
|
Ta 4365.89;
|
|
}
|
|
un-named-reaction-43
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH4 + O2 = CH3 + HO2";
|
|
A 3.98e+10;
|
|
beta 0;
|
|
Ta 28628.4;
|
|
}
|
|
un-named-reaction-44
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH4 + HO2 = CH3 + H2O2";
|
|
A 9.03e+09;
|
|
beta 0;
|
|
Ta 12400.1;
|
|
}
|
|
un-named-reaction-45
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH3 + H = H2 + T-CH2";
|
|
A 1.8e+11;
|
|
beta 0;
|
|
Ta 7601.21;
|
|
}
|
|
un-named-reaction-46
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH3 + H = H2 + S-CH2";
|
|
A 1.55e+11;
|
|
beta 0;
|
|
Ta 6783.36;
|
|
}
|
|
un-named-reaction-47
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH3 + OH = H2O + S-CH2";
|
|
A 4e+10;
|
|
beta 0;
|
|
Ta 1259.25;
|
|
}
|
|
un-named-reaction-48
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH3 + O = CH2O + H";
|
|
A 8.43e+10;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-49
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH3 + T-CH2 = C2H4 + H";
|
|
A 4.22e+10;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-50
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH3 + HO2 = CH3O + OH";
|
|
A 5e+09;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-51
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH3 + O2 = CH2O + OH";
|
|
A 3.3e+08;
|
|
beta 0;
|
|
Ta 4499.39;
|
|
}
|
|
un-named-reaction-52
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH3 + O2 = CH3O + O";
|
|
A 1.1e+10;
|
|
beta 0;
|
|
Ta 13999.6;
|
|
}
|
|
un-named-reaction-53
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "2CH3 = C2H4 + H2";
|
|
A 1e+11;
|
|
beta 0;
|
|
Ta 16104.5;
|
|
}
|
|
un-named-reaction-54
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "2CH3 = C2H5 + H";
|
|
A 3.16e+10;
|
|
beta 0;
|
|
Ta 7396.75;
|
|
}
|
|
un-named-reaction-55
|
|
{
|
|
type reversibleArrheniusTroeFallOffReaction;
|
|
reaction "CH3 + H = CH4";
|
|
k0
|
|
{
|
|
A 1.59e+27;
|
|
beta -4.761;
|
|
Ta 1223.98;
|
|
}
|
|
kInf
|
|
{
|
|
A 1.351e+11;
|
|
beta 0.091;
|
|
Ta 44.1429;
|
|
}
|
|
F
|
|
{
|
|
alpha 0.834;
|
|
Tsss 36.8;
|
|
Ts 778;
|
|
Tss 2464.3;
|
|
}
|
|
thirdBodyEfficiencies
|
|
{
|
|
coeffs
|
|
58
|
|
(
|
|
(N2 1)
|
|
(AR 0.7)
|
|
(HE 1)
|
|
(H 1)
|
|
(O2 1)
|
|
(OH 1)
|
|
(O 1)
|
|
(H2 2)
|
|
(H2O 16)
|
|
(HO2 1)
|
|
(H2O2 1)
|
|
(CO 1.5)
|
|
(CO2 2)
|
|
(HCO 1)
|
|
(CH3 1)
|
|
(CH4 4)
|
|
(CH2O 1)
|
|
(T-CH2 1)
|
|
(S-CH2 1)
|
|
(C2H4 1)
|
|
(CH3O 1)
|
|
(C2H5 1)
|
|
(C2H6 1)
|
|
(CH 1)
|
|
(C2H2 1)
|
|
(C2H4OOH 1)
|
|
(OC2H3OOH 1)
|
|
(C2H3 1)
|
|
(CH2CHO 1)
|
|
(C2H4O 1)
|
|
(HCCO 1)
|
|
(CH2CO 1)
|
|
(C2H 1)
|
|
(CH2OH 1)
|
|
(CH3OH 1)
|
|
(CH3CHO 1)
|
|
(CH3CO 1)
|
|
(C2H5OH 1)
|
|
(CH2CH2OH 1)
|
|
(CH3CHOH 1)
|
|
(CH3CH2O 1)
|
|
(C3H4 1)
|
|
(C3H3 1)
|
|
(C3H5 1)
|
|
(C3H6 1)
|
|
(C3H8 1)
|
|
(I-C3H7 1)
|
|
(N-C3H7 1)
|
|
(C3H6OOH 1)
|
|
(OC3H5OOH 1)
|
|
(C4H10 1)
|
|
(PC4H9 1)
|
|
(SC4H9 1)
|
|
(C4H8 1)
|
|
(SC4H9O2 1)
|
|
(C4H8OOH1-3 1)
|
|
(NC4KET13 1)
|
|
(CHCHO 1)
|
|
)
|
|
;
|
|
}
|
|
}
|
|
un-named-reaction-56
|
|
{
|
|
type reversibleArrheniusTroeFallOffReaction;
|
|
reaction "2CH3 = C2H6";
|
|
k0
|
|
{
|
|
A 1.27e+35;
|
|
beta -7;
|
|
Ta 1390.35;
|
|
}
|
|
kInf
|
|
{
|
|
A 1.81e+10;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
F
|
|
{
|
|
alpha 0.62;
|
|
Tsss 73;
|
|
Ts 1200;
|
|
Tss 0;
|
|
}
|
|
thirdBodyEfficiencies
|
|
{
|
|
coeffs
|
|
58
|
|
(
|
|
(N2 1)
|
|
(AR 0.7)
|
|
(HE 1)
|
|
(H 1)
|
|
(O2 1)
|
|
(OH 1)
|
|
(O 1)
|
|
(H2 2)
|
|
(H2O 6)
|
|
(HO2 1)
|
|
(H2O2 1)
|
|
(CO 1.5)
|
|
(CO2 2)
|
|
(HCO 1)
|
|
(CH3 1)
|
|
(CH4 2)
|
|
(CH2O 1)
|
|
(T-CH2 1)
|
|
(S-CH2 1)
|
|
(C2H4 1)
|
|
(CH3O 1)
|
|
(C2H5 1)
|
|
(C2H6 3)
|
|
(CH 1)
|
|
(C2H2 1)
|
|
(C2H4OOH 1)
|
|
(OC2H3OOH 1)
|
|
(C2H3 1)
|
|
(CH2CHO 1)
|
|
(C2H4O 1)
|
|
(HCCO 1)
|
|
(CH2CO 1)
|
|
(C2H 1)
|
|
(CH2OH 1)
|
|
(CH3OH 1)
|
|
(CH3CHO 1)
|
|
(CH3CO 1)
|
|
(C2H5OH 1)
|
|
(CH2CH2OH 1)
|
|
(CH3CHOH 1)
|
|
(CH3CH2O 1)
|
|
(C3H4 1)
|
|
(C3H3 1)
|
|
(C3H5 1)
|
|
(C3H6 1)
|
|
(C3H8 1)
|
|
(I-C3H7 1)
|
|
(N-C3H7 1)
|
|
(C3H6OOH 1)
|
|
(OC3H5OOH 1)
|
|
(C4H10 1)
|
|
(PC4H9 1)
|
|
(SC4H9 1)
|
|
(C4H8 1)
|
|
(SC4H9O2 1)
|
|
(C4H8OOH1-3 1)
|
|
(NC4KET13 1)
|
|
(CHCHO 1)
|
|
)
|
|
;
|
|
}
|
|
}
|
|
un-named-reaction-57
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "OH + S-CH2 = CH2O + H";
|
|
A 3e+10;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-58
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "O2 + S-CH2 = CO + H + OH";
|
|
A 3.13e+10;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-59
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CO2 + S-CH2 = CH2O + CO";
|
|
A 3e+09;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-60
|
|
{
|
|
type reversiblethirdBodyArrheniusReaction;
|
|
reaction "S-CH2 = T-CH2";
|
|
A 6e+09;
|
|
beta 0;
|
|
Ta 0;
|
|
coeffs
|
|
58
|
|
(
|
|
(N2 1)
|
|
(AR 1)
|
|
(HE 1)
|
|
(H 1)
|
|
(O2 1)
|
|
(OH 1)
|
|
(O 1)
|
|
(H2 2.4)
|
|
(H2O 15.4)
|
|
(HO2 1)
|
|
(H2O2 1)
|
|
(CO 1.8)
|
|
(CO2 3.6)
|
|
(HCO 1)
|
|
(CH3 1)
|
|
(CH4 1)
|
|
(CH2O 1)
|
|
(T-CH2 1)
|
|
(S-CH2 1)
|
|
(C2H4 1)
|
|
(CH3O 1)
|
|
(C2H5 1)
|
|
(C2H6 1)
|
|
(CH 1)
|
|
(C2H2 1)
|
|
(C2H4OOH 1)
|
|
(OC2H3OOH 1)
|
|
(C2H3 1)
|
|
(CH2CHO 1)
|
|
(C2H4O 1)
|
|
(HCCO 1)
|
|
(CH2CO 1)
|
|
(C2H 1)
|
|
(CH2OH 1)
|
|
(CH3OH 1)
|
|
(CH3CHO 1)
|
|
(CH3CO 1)
|
|
(C2H5OH 1)
|
|
(CH2CH2OH 1)
|
|
(CH3CHOH 1)
|
|
(CH3CH2O 1)
|
|
(C3H4 1)
|
|
(C3H3 1)
|
|
(C3H5 1)
|
|
(C3H6 1)
|
|
(C3H8 1)
|
|
(I-C3H7 1)
|
|
(N-C3H7 1)
|
|
(C3H6OOH 1)
|
|
(OC3H5OOH 1)
|
|
(C4H10 1)
|
|
(PC4H9 1)
|
|
(SC4H9 1)
|
|
(C4H8 1)
|
|
(SC4H9O2 1)
|
|
(C4H8OOH1-3 1)
|
|
(NC4KET13 1)
|
|
(CHCHO 1)
|
|
)
|
|
;
|
|
}
|
|
un-named-reaction-61
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "H + T-CH2 = CH + H2";
|
|
A 6.02e+09;
|
|
beta 0;
|
|
Ta -899.636;
|
|
}
|
|
un-named-reaction-62
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "OH + T-CH2 = CH2O + H";
|
|
A 2.5e+10;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-63
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "OH + T-CH2 = CH + H2O";
|
|
A 11300;
|
|
beta 2;
|
|
Ta 1509.42;
|
|
}
|
|
un-named-reaction-64
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "O + T-CH2 = CO + 2H";
|
|
A 8e+10;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-65
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "O + T-CH2 = CO + H2";
|
|
A 4e+10;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-66
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "O2 + T-CH2 = CO2 + H2";
|
|
A 2.63e+09;
|
|
beta 0;
|
|
Ta 750.502;
|
|
}
|
|
un-named-reaction-67
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "O2 + T-CH2 = CO + H + OH";
|
|
A 6.58e+09;
|
|
beta 0;
|
|
Ta 750.502;
|
|
}
|
|
un-named-reaction-68
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "2T-CH2 = C2H2 + 2H";
|
|
A 1e+11;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-69
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C2H2 + HO2 = CHCHO + OH";
|
|
A 160000;
|
|
beta 1.36;
|
|
Ta 7759.65;
|
|
}
|
|
un-named-reaction-70
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CHCHO + O2 = CH2O + CO + O";
|
|
A 1300;
|
|
beta 2.4202;
|
|
Ta 807.164;
|
|
}
|
|
un-named-reaction-71
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH + O = CO + H";
|
|
A 4e+10;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-72
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH + O2 = HCO + O";
|
|
A 1.77e+08;
|
|
beta 0.76;
|
|
Ta -240.544;
|
|
}
|
|
un-named-reaction-73
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH + H2O = CH2O + H";
|
|
A 1.17e+12;
|
|
beta -0.75;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-74
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH + CO2 = CO + HCO";
|
|
A 0.048;
|
|
beta 3.22;
|
|
Ta -1623.68;
|
|
}
|
|
un-named-reaction-75
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH3O + H = CH2O + H2";
|
|
A 2e+10;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-76
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH3O + H = H2O + S-CH2";
|
|
A 1.6e+10;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-77
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH3O + OH = CH2O + H2O";
|
|
A 5e+09;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-78
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH3O + O = CH2O + OH";
|
|
A 1e+10;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-79
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH3O + O2 = CH2O + HO2";
|
|
A 4.28e-16;
|
|
beta 7.6;
|
|
Ta -1780.03;
|
|
}
|
|
un-named-reaction-80
|
|
{
|
|
type reversiblethirdBodyArrheniusReaction;
|
|
reaction "CH3O = CH2O + H";
|
|
A 7.78e+10;
|
|
beta 0;
|
|
Ta 6800.2;
|
|
coeffs
|
|
58
|
|
(
|
|
(N2 1)
|
|
(AR 0.7)
|
|
(HE 1)
|
|
(H 1)
|
|
(O2 1)
|
|
(OH 1)
|
|
(O 1)
|
|
(H2 2)
|
|
(H2O 6)
|
|
(HO2 1)
|
|
(H2O2 1)
|
|
(CO 1.5)
|
|
(CO2 2)
|
|
(HCO 1)
|
|
(CH3 1)
|
|
(CH4 2)
|
|
(CH2O 1)
|
|
(T-CH2 1)
|
|
(S-CH2 1)
|
|
(C2H4 1)
|
|
(CH3O 1)
|
|
(C2H5 1)
|
|
(C2H6 1)
|
|
(CH 1)
|
|
(C2H2 1)
|
|
(C2H4OOH 1)
|
|
(OC2H3OOH 1)
|
|
(C2H3 1)
|
|
(CH2CHO 1)
|
|
(C2H4O 1)
|
|
(HCCO 1)
|
|
(CH2CO 1)
|
|
(C2H 1)
|
|
(CH2OH 1)
|
|
(CH3OH 1)
|
|
(CH3CHO 1)
|
|
(CH3CO 1)
|
|
(C2H5OH 1)
|
|
(CH2CH2OH 1)
|
|
(CH3CHOH 1)
|
|
(CH3CH2O 1)
|
|
(C3H4 1)
|
|
(C3H3 1)
|
|
(C3H5 1)
|
|
(C3H6 1)
|
|
(C3H8 1)
|
|
(I-C3H7 1)
|
|
(N-C3H7 1)
|
|
(C3H6OOH 1)
|
|
(OC3H5OOH 1)
|
|
(C4H10 1)
|
|
(PC4H9 1)
|
|
(SC4H9 1)
|
|
(C4H8 1)
|
|
(SC4H9O2 1)
|
|
(C4H8OOH1-3 1)
|
|
(NC4KET13 1)
|
|
(CHCHO 1)
|
|
)
|
|
;
|
|
}
|
|
un-named-reaction-81
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C2H6 + H = C2H5 + H2";
|
|
A 0.54;
|
|
beta 3.5;
|
|
Ta 2621.94;
|
|
}
|
|
un-named-reaction-82
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C2H6 + O = C2H5 + OH";
|
|
A 0.0014;
|
|
beta 4.3;
|
|
Ta 1395.16;
|
|
}
|
|
un-named-reaction-83
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C2H6 + OH = C2H5 + H2O";
|
|
A 22000;
|
|
beta 1.9;
|
|
Ta 565.282;
|
|
}
|
|
un-named-reaction-84
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C2H6 + CH3 = C2H5 + CH4";
|
|
A 0.00055;
|
|
beta 4;
|
|
Ta 4173.45;
|
|
}
|
|
un-named-reaction-85
|
|
{
|
|
type reversibleArrheniusTroeFallOffReaction;
|
|
reaction "C2H6 = C2H5 + H";
|
|
k0
|
|
{
|
|
A 4.9e+39;
|
|
beta -6.43;
|
|
Ta 53930;
|
|
}
|
|
kInf
|
|
{
|
|
A 8.85e+20;
|
|
beta -1.23;
|
|
Ta 51440.5;
|
|
}
|
|
F
|
|
{
|
|
alpha 0.84;
|
|
Tsss 125;
|
|
Ts 2219;
|
|
Tss 6882;
|
|
}
|
|
thirdBodyEfficiencies
|
|
{
|
|
coeffs
|
|
58
|
|
(
|
|
(N2 1)
|
|
(AR 0.7)
|
|
(HE 1)
|
|
(H 1)
|
|
(O2 1)
|
|
(OH 1)
|
|
(O 1)
|
|
(H2 2)
|
|
(H2O 6)
|
|
(HO2 1)
|
|
(H2O2 1)
|
|
(CO 1.5)
|
|
(CO2 2)
|
|
(HCO 1)
|
|
(CH3 1)
|
|
(CH4 2)
|
|
(CH2O 1)
|
|
(T-CH2 1)
|
|
(S-CH2 1)
|
|
(C2H4 1)
|
|
(CH3O 1)
|
|
(C2H5 1)
|
|
(C2H6 3)
|
|
(CH 1)
|
|
(C2H2 1)
|
|
(C2H4OOH 1)
|
|
(OC2H3OOH 1)
|
|
(C2H3 1)
|
|
(CH2CHO 1)
|
|
(C2H4O 1)
|
|
(HCCO 1)
|
|
(CH2CO 1)
|
|
(C2H 1)
|
|
(CH2OH 1)
|
|
(CH3OH 1)
|
|
(CH3CHO 1)
|
|
(CH3CO 1)
|
|
(C2H5OH 1)
|
|
(CH2CH2OH 1)
|
|
(CH3CHOH 1)
|
|
(CH3CH2O 1)
|
|
(C3H4 1)
|
|
(C3H3 1)
|
|
(C3H5 1)
|
|
(C3H6 1)
|
|
(C3H8 1)
|
|
(I-C3H7 1)
|
|
(N-C3H7 1)
|
|
(C3H6OOH 1)
|
|
(OC3H5OOH 1)
|
|
(C4H10 1)
|
|
(PC4H9 1)
|
|
(SC4H9 1)
|
|
(C4H8 1)
|
|
(SC4H9O2 1)
|
|
(C4H8OOH1-3 1)
|
|
(NC4KET13 1)
|
|
(CHCHO 1)
|
|
)
|
|
;
|
|
}
|
|
}
|
|
un-named-reaction-86
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C2H6 + HO2 = C2H5 + H2O2";
|
|
A 1.32e+10;
|
|
beta 0;
|
|
Ta 10300.8;
|
|
}
|
|
un-named-reaction-87
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C2H5 + H = C2H4 + H2";
|
|
A 3e+10;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-88
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C2H5 + O = C2H4 + OH";
|
|
A 3.06e+10;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-89
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C2H5 + O = CH2O + CH3";
|
|
A 4.24e+10;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-90
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C2H5 + O2 = C2H4 + HO2";
|
|
A 7.5e+11;
|
|
beta -1;
|
|
Ta 2415.43;
|
|
}
|
|
un-named-reaction-91
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C2H5 + O2 = C2H4OOH";
|
|
A 2e+09;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-92
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C2H4OOH = C2H4 + HO2";
|
|
A 4e+34;
|
|
beta -7.2;
|
|
Ta 11574;
|
|
}
|
|
un-named-reaction-93
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C2H4OOH + O2 = OC2H3OOH + OH";
|
|
A 750;
|
|
beta 1.3;
|
|
Ta -2918.65;
|
|
}
|
|
un-named-reaction-94
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "OC2H3OOH = CH2O + HCO + OH";
|
|
A 1e+15;
|
|
beta 0;
|
|
Ta 21638.4;
|
|
}
|
|
un-named-reaction-95
|
|
{
|
|
type reversibleArrheniusTroeFallOffReaction;
|
|
reaction "C2H5 = C2H4 + H";
|
|
k0
|
|
{
|
|
A 3.99e+30;
|
|
beta -4.99;
|
|
Ta 20128.8;
|
|
}
|
|
kInf
|
|
{
|
|
A 1.11e+10;
|
|
beta 1.037;
|
|
Ta 18502.7;
|
|
}
|
|
F
|
|
{
|
|
alpha 0.168;
|
|
Tsss 1200;
|
|
Ts 1e-30;
|
|
Tss 0;
|
|
}
|
|
thirdBodyEfficiencies
|
|
{
|
|
coeffs
|
|
58
|
|
(
|
|
(N2 1)
|
|
(AR 0.7)
|
|
(HE 1)
|
|
(H 1)
|
|
(O2 1)
|
|
(OH 1)
|
|
(O 1)
|
|
(H2 2)
|
|
(H2O 6)
|
|
(HO2 1)
|
|
(H2O2 1)
|
|
(CO 1.5)
|
|
(CO2 2)
|
|
(HCO 1)
|
|
(CH3 1)
|
|
(CH4 2)
|
|
(CH2O 1)
|
|
(T-CH2 1)
|
|
(S-CH2 1)
|
|
(C2H4 1)
|
|
(CH3O 1)
|
|
(C2H5 1)
|
|
(C2H6 1)
|
|
(CH 1)
|
|
(C2H2 1)
|
|
(C2H4OOH 1)
|
|
(OC2H3OOH 1)
|
|
(C2H3 1)
|
|
(CH2CHO 1)
|
|
(C2H4O 1)
|
|
(HCCO 1)
|
|
(CH2CO 1)
|
|
(C2H 1)
|
|
(CH2OH 1)
|
|
(CH3OH 1)
|
|
(CH3CHO 1)
|
|
(CH3CO 1)
|
|
(C2H5OH 1)
|
|
(CH2CH2OH 1)
|
|
(CH3CHOH 1)
|
|
(CH3CH2O 1)
|
|
(C3H4 1)
|
|
(C3H3 1)
|
|
(C3H5 1)
|
|
(C3H6 1)
|
|
(C3H8 1)
|
|
(I-C3H7 1)
|
|
(N-C3H7 1)
|
|
(C3H6OOH 1)
|
|
(OC3H5OOH 1)
|
|
(C4H10 1)
|
|
(PC4H9 1)
|
|
(SC4H9 1)
|
|
(C4H8 1)
|
|
(SC4H9O2 1)
|
|
(C4H8OOH1-3 1)
|
|
(NC4KET13 1)
|
|
(CHCHO 1)
|
|
)
|
|
;
|
|
}
|
|
}
|
|
un-named-reaction-96
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C2H4 + H = C2H3 + H2";
|
|
A 44900;
|
|
beta 2.12;
|
|
Ta 6723.22;
|
|
}
|
|
un-named-reaction-97
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C2H4 + OH = C2H3 + H2O";
|
|
A 553;
|
|
beta 2.31;
|
|
Ta 1491.38;
|
|
}
|
|
un-named-reaction-98
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C2H4 + O = CH3 + HCO";
|
|
A 2250;
|
|
beta 2.08;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-99
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C2H4 + O = CH2CHO + H";
|
|
A 1210;
|
|
beta 2.08;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-100
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "2C2H4 = C2H3 + C2H5";
|
|
A 5.01e+11;
|
|
beta 0;
|
|
Ta 32558.3;
|
|
}
|
|
un-named-reaction-101
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C2H4 + O2 = C2H3 + HO2";
|
|
A 4.22e+10;
|
|
beta 0;
|
|
Ta 28997.1;
|
|
}
|
|
un-named-reaction-102
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C2H4 + HO2 = C2H4O + OH";
|
|
A 2.23e+09;
|
|
beta 0;
|
|
Ta 8649.99;
|
|
}
|
|
un-named-reaction-103
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C2H4O + HO2 = CH3 + CO + H2O2";
|
|
A 4e+09;
|
|
beta 0;
|
|
Ta 8558.58;
|
|
}
|
|
un-named-reaction-104
|
|
{
|
|
type reversiblethirdBodyArrheniusReaction;
|
|
reaction "C2H4 = C2H3 + H";
|
|
A 2.6e+14;
|
|
beta 0;
|
|
Ta 48595;
|
|
coeffs
|
|
58
|
|
(
|
|
(N2 1)
|
|
(AR 0.7)
|
|
(HE 1)
|
|
(H 1)
|
|
(O2 1)
|
|
(OH 1)
|
|
(O 1)
|
|
(H2 2)
|
|
(H2O 6)
|
|
(HO2 1)
|
|
(H2O2 1)
|
|
(CO 1.5)
|
|
(CO2 2)
|
|
(HCO 1)
|
|
(CH3 1)
|
|
(CH4 2)
|
|
(CH2O 1)
|
|
(T-CH2 1)
|
|
(S-CH2 1)
|
|
(C2H4 1)
|
|
(CH3O 1)
|
|
(C2H5 1)
|
|
(C2H6 1)
|
|
(CH 1)
|
|
(C2H2 1)
|
|
(C2H4OOH 1)
|
|
(OC2H3OOH 1)
|
|
(C2H3 1)
|
|
(CH2CHO 1)
|
|
(C2H4O 1)
|
|
(HCCO 1)
|
|
(CH2CO 1)
|
|
(C2H 1)
|
|
(CH2OH 1)
|
|
(CH3OH 1)
|
|
(CH3CHO 1)
|
|
(CH3CO 1)
|
|
(C2H5OH 1)
|
|
(CH2CH2OH 1)
|
|
(CH3CHOH 1)
|
|
(CH3CH2O 1)
|
|
(C3H4 1)
|
|
(C3H3 1)
|
|
(C3H5 1)
|
|
(C3H6 1)
|
|
(C3H8 1)
|
|
(I-C3H7 1)
|
|
(N-C3H7 1)
|
|
(C3H6OOH 1)
|
|
(OC3H5OOH 1)
|
|
(C4H10 1)
|
|
(PC4H9 1)
|
|
(SC4H9 1)
|
|
(C4H8 1)
|
|
(SC4H9O2 1)
|
|
(C4H8OOH1-3 1)
|
|
(NC4KET13 1)
|
|
(CHCHO 1)
|
|
)
|
|
;
|
|
}
|
|
un-named-reaction-105
|
|
{
|
|
type reversiblethirdBodyArrheniusReaction;
|
|
reaction "C2H4 = C2H2 + H2";
|
|
A 3.5e+13;
|
|
beta 0;
|
|
Ta 35996.3;
|
|
coeffs
|
|
58
|
|
(
|
|
(N2 1)
|
|
(AR 0.7)
|
|
(HE 1)
|
|
(H 1)
|
|
(O2 1)
|
|
(OH 1)
|
|
(O 1)
|
|
(H2 2)
|
|
(H2O 6)
|
|
(HO2 1)
|
|
(H2O2 1)
|
|
(CO 1.5)
|
|
(CO2 2)
|
|
(HCO 1)
|
|
(CH3 1)
|
|
(CH4 2)
|
|
(CH2O 1)
|
|
(T-CH2 1)
|
|
(S-CH2 1)
|
|
(C2H4 1)
|
|
(CH3O 1)
|
|
(C2H5 1)
|
|
(C2H6 1)
|
|
(CH 1)
|
|
(C2H2 1)
|
|
(C2H4OOH 1)
|
|
(OC2H3OOH 1)
|
|
(C2H3 1)
|
|
(CH2CHO 1)
|
|
(C2H4O 1)
|
|
(HCCO 1)
|
|
(CH2CO 1)
|
|
(C2H 1)
|
|
(CH2OH 1)
|
|
(CH3OH 1)
|
|
(CH3CHO 1)
|
|
(CH3CO 1)
|
|
(C2H5OH 1)
|
|
(CH2CH2OH 1)
|
|
(CH3CHOH 1)
|
|
(CH3CH2O 1)
|
|
(C3H4 1)
|
|
(C3H3 1)
|
|
(C3H5 1)
|
|
(C3H6 1)
|
|
(C3H8 1)
|
|
(I-C3H7 1)
|
|
(N-C3H7 1)
|
|
(C3H6OOH 1)
|
|
(OC3H5OOH 1)
|
|
(C4H10 1)
|
|
(PC4H9 1)
|
|
(SC4H9 1)
|
|
(C4H8 1)
|
|
(SC4H9O2 1)
|
|
(C4H8OOH1-3 1)
|
|
(NC4KET13 1)
|
|
(CHCHO 1)
|
|
)
|
|
;
|
|
}
|
|
un-named-reaction-106
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C2H3 + H = C2H2 + H2";
|
|
A 4e+10;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-107
|
|
{
|
|
type reversibleArrheniusTroeFallOffReaction;
|
|
reaction "C2H3 = C2H2 + H";
|
|
k0
|
|
{
|
|
A 1.51e+11;
|
|
beta 0.1;
|
|
Ta 16448.2;
|
|
}
|
|
kInf
|
|
{
|
|
A 6.38e+09;
|
|
beta 1;
|
|
Ta 18934.5;
|
|
}
|
|
F
|
|
{
|
|
alpha 0.3;
|
|
Tsss 1e+30;
|
|
Ts 1e-30;
|
|
Tss 0;
|
|
}
|
|
thirdBodyEfficiencies
|
|
{
|
|
coeffs
|
|
58
|
|
(
|
|
(N2 1)
|
|
(AR 0.7)
|
|
(HE 1)
|
|
(H 1)
|
|
(O2 1)
|
|
(OH 1)
|
|
(O 1)
|
|
(H2 2)
|
|
(H2O 6)
|
|
(HO2 1)
|
|
(H2O2 1)
|
|
(CO 1.5)
|
|
(CO2 2)
|
|
(HCO 1)
|
|
(CH3 1)
|
|
(CH4 2)
|
|
(CH2O 1)
|
|
(T-CH2 1)
|
|
(S-CH2 1)
|
|
(C2H4 1)
|
|
(CH3O 1)
|
|
(C2H5 1)
|
|
(C2H6 1)
|
|
(CH 1)
|
|
(C2H2 1)
|
|
(C2H4OOH 1)
|
|
(OC2H3OOH 1)
|
|
(C2H3 1)
|
|
(CH2CHO 1)
|
|
(C2H4O 1)
|
|
(HCCO 1)
|
|
(CH2CO 1)
|
|
(C2H 1)
|
|
(CH2OH 1)
|
|
(CH3OH 1)
|
|
(CH3CHO 1)
|
|
(CH3CO 1)
|
|
(C2H5OH 1)
|
|
(CH2CH2OH 1)
|
|
(CH3CHOH 1)
|
|
(CH3CH2O 1)
|
|
(C3H4 1)
|
|
(C3H3 1)
|
|
(C3H5 1)
|
|
(C3H6 1)
|
|
(C3H8 1)
|
|
(I-C3H7 1)
|
|
(N-C3H7 1)
|
|
(C3H6OOH 1)
|
|
(OC3H5OOH 1)
|
|
(C4H10 1)
|
|
(PC4H9 1)
|
|
(SC4H9 1)
|
|
(C4H8 1)
|
|
(SC4H9O2 1)
|
|
(C4H8OOH1-3 1)
|
|
(NC4KET13 1)
|
|
(CHCHO 1)
|
|
)
|
|
;
|
|
}
|
|
}
|
|
un-named-reaction-108
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C2H3 + O2 = CH2O + HCO";
|
|
A 1.7e+26;
|
|
beta -5.312;
|
|
Ta 3272.49;
|
|
}
|
|
un-named-reaction-109
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C2H3 + O2 = CH2CHO + O";
|
|
A 7e+11;
|
|
beta -0.611;
|
|
Ta 2648.16;
|
|
}
|
|
un-named-reaction-110
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C2H3 + O2 = C2H2 + HO2";
|
|
A 5.19e+12;
|
|
beta -1.26;
|
|
Ta 1666.98;
|
|
}
|
|
un-named-reaction-111
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C2H2 + O = H + HCCO";
|
|
A 4e+11;
|
|
beta 0;
|
|
Ta 5364.15;
|
|
}
|
|
un-named-reaction-112
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C2H2 + O = CO + T-CH2";
|
|
A 1.6e+11;
|
|
beta 0;
|
|
Ta 4979.28;
|
|
}
|
|
un-named-reaction-113
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C2H2 + O2 = CH2O + CO";
|
|
A 4.6e+12;
|
|
beta -0.54;
|
|
Ta 22611.2;
|
|
}
|
|
un-named-reaction-114
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C2H2 + OH = CH2CO + H";
|
|
A 19000;
|
|
beta 1.7;
|
|
Ta 502.736;
|
|
}
|
|
un-named-reaction-115
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C2H2 + OH = C2H + H2O";
|
|
A 33700;
|
|
beta 2;
|
|
Ta 7045.56;
|
|
}
|
|
un-named-reaction-116
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH2CO + H = CH3 + CO";
|
|
A 1.5e+06;
|
|
beta 1.43;
|
|
Ta 1353.06;
|
|
}
|
|
un-named-reaction-117
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH2CO + O = CO2 + T-CH2";
|
|
A 2e+10;
|
|
beta 0;
|
|
Ta 1154.62;
|
|
}
|
|
un-named-reaction-118
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH2CO + O = HCCO + OH";
|
|
A 1e+10;
|
|
beta 0;
|
|
Ta 1006.68;
|
|
}
|
|
un-named-reaction-119
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH2CO + CH3 = C2H5 + CO";
|
|
A 9e+07;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-120
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "H + HCCO = CO + S-CH2";
|
|
A 1.5e+11;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-121
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "HCCO + OH = CO + H + HCO";
|
|
A 2e+09;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-122
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "HCCO + O = 2CO + H";
|
|
A 9.64e+10;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-123
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "HCCO + O2 = 2CO + OH";
|
|
A 28800;
|
|
beta 1.7;
|
|
Ta 503.939;
|
|
}
|
|
un-named-reaction-124
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "HCCO + O2 = CO + CO2 + H";
|
|
A 14000;
|
|
beta 1.7;
|
|
Ta 503.939;
|
|
}
|
|
un-named-reaction-125
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C2H + OH = H + HCCO";
|
|
A 2e+10;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-126
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C2H + O = CH + CO";
|
|
A 1.02e+10;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-127
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C2H + O2 = HCCO + O";
|
|
A 6.02e+08;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-128
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C2H + O2 = CH + CO2";
|
|
A 4.5e+12;
|
|
beta 0;
|
|
Ta 12628.6;
|
|
}
|
|
un-named-reaction-129
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C2H + O2 = CO + HCO";
|
|
A 2.41e+09;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-130
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH2OH + H = CH2O + H2";
|
|
A 3e+10;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-131
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH2OH + H = CH3 + OH";
|
|
A 2.5e+14;
|
|
beta -0.93;
|
|
Ta 2579.96;
|
|
}
|
|
un-named-reaction-132
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH2OH + OH = CH2O + H2O";
|
|
A 2.4e+10;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-133
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH2OH + O2 = CH2O + HO2";
|
|
A 5e+09;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-134
|
|
{
|
|
type reversiblethirdBodyArrheniusReaction;
|
|
reaction "CH2OH = CH2O + H";
|
|
A 5e+10;
|
|
beta 0;
|
|
Ta 12640.6;
|
|
coeffs
|
|
58
|
|
(
|
|
(N2 1)
|
|
(AR 0.7)
|
|
(HE 1)
|
|
(H 1)
|
|
(O2 1)
|
|
(OH 1)
|
|
(O 1)
|
|
(H2 2)
|
|
(H2O 6)
|
|
(HO2 1)
|
|
(H2O2 1)
|
|
(CO 1.5)
|
|
(CO2 2)
|
|
(HCO 1)
|
|
(CH3 1)
|
|
(CH4 2)
|
|
(CH2O 1)
|
|
(T-CH2 1)
|
|
(S-CH2 1)
|
|
(C2H4 1)
|
|
(CH3O 1)
|
|
(C2H5 1)
|
|
(C2H6 1)
|
|
(CH 1)
|
|
(C2H2 1)
|
|
(C2H4OOH 1)
|
|
(OC2H3OOH 1)
|
|
(C2H3 1)
|
|
(CH2CHO 1)
|
|
(C2H4O 1)
|
|
(HCCO 1)
|
|
(CH2CO 1)
|
|
(C2H 1)
|
|
(CH2OH 1)
|
|
(CH3OH 1)
|
|
(CH3CHO 1)
|
|
(CH3CO 1)
|
|
(C2H5OH 1)
|
|
(CH2CH2OH 1)
|
|
(CH3CHOH 1)
|
|
(CH3CH2O 1)
|
|
(C3H4 1)
|
|
(C3H3 1)
|
|
(C3H5 1)
|
|
(C3H6 1)
|
|
(C3H8 1)
|
|
(I-C3H7 1)
|
|
(N-C3H7 1)
|
|
(C3H6OOH 1)
|
|
(OC3H5OOH 1)
|
|
(C4H10 1)
|
|
(PC4H9 1)
|
|
(SC4H9 1)
|
|
(C4H8 1)
|
|
(SC4H9O2 1)
|
|
(C4H8OOH1-3 1)
|
|
(NC4KET13 1)
|
|
(CHCHO 1)
|
|
)
|
|
;
|
|
}
|
|
un-named-reaction-135
|
|
{
|
|
type reversiblethirdBodyArrheniusReaction;
|
|
reaction "CH3O = CH2OH";
|
|
A 1e+11;
|
|
beta 0;
|
|
Ta 9621.79;
|
|
coeffs
|
|
58
|
|
(
|
|
(N2 1)
|
|
(AR 0.7)
|
|
(HE 1)
|
|
(H 1)
|
|
(O2 1)
|
|
(OH 1)
|
|
(O 1)
|
|
(H2 2)
|
|
(H2O 6)
|
|
(HO2 1)
|
|
(H2O2 1)
|
|
(CO 1.5)
|
|
(CO2 2)
|
|
(HCO 1)
|
|
(CH3 1)
|
|
(CH4 2)
|
|
(CH2O 1)
|
|
(T-CH2 1)
|
|
(S-CH2 1)
|
|
(C2H4 1)
|
|
(CH3O 1)
|
|
(C2H5 1)
|
|
(C2H6 1)
|
|
(CH 1)
|
|
(C2H2 1)
|
|
(C2H4OOH 1)
|
|
(OC2H3OOH 1)
|
|
(C2H3 1)
|
|
(CH2CHO 1)
|
|
(C2H4O 1)
|
|
(HCCO 1)
|
|
(CH2CO 1)
|
|
(C2H 1)
|
|
(CH2OH 1)
|
|
(CH3OH 1)
|
|
(CH3CHO 1)
|
|
(CH3CO 1)
|
|
(C2H5OH 1)
|
|
(CH2CH2OH 1)
|
|
(CH3CHOH 1)
|
|
(CH3CH2O 1)
|
|
(C3H4 1)
|
|
(C3H3 1)
|
|
(C3H5 1)
|
|
(C3H6 1)
|
|
(C3H8 1)
|
|
(I-C3H7 1)
|
|
(N-C3H7 1)
|
|
(C3H6OOH 1)
|
|
(OC3H5OOH 1)
|
|
(C4H10 1)
|
|
(PC4H9 1)
|
|
(SC4H9 1)
|
|
(C4H8 1)
|
|
(SC4H9O2 1)
|
|
(C4H8OOH1-3 1)
|
|
(NC4KET13 1)
|
|
(CHCHO 1)
|
|
)
|
|
;
|
|
}
|
|
un-named-reaction-136
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH2CO + OH = CH2OH + CO";
|
|
A 1.02e+10;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-137
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH3OH + OH = CH2OH + H2O";
|
|
A 1440;
|
|
beta 2;
|
|
Ta -422.156;
|
|
}
|
|
un-named-reaction-138
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH3OH + OH = CH3O + H2O";
|
|
A 4400;
|
|
beta 2;
|
|
Ta 757.718;
|
|
}
|
|
un-named-reaction-139
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH3OH + H = CH2OH + H2";
|
|
A 1.354;
|
|
beta 3.2;
|
|
Ta 1756.58;
|
|
}
|
|
un-named-reaction-140
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH3OH + H = CH3O + H2";
|
|
A 0.0683;
|
|
beta 3.4;
|
|
Ta 3643.29;
|
|
}
|
|
un-named-reaction-141
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH3OH + O = CH2OH + OH";
|
|
A 388;
|
|
beta 2.5;
|
|
Ta 1550.31;
|
|
}
|
|
un-named-reaction-142
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH3OH + HO2 = CH2OH + H2O2";
|
|
A 8e+10;
|
|
beta 0;
|
|
Ta 9754.09;
|
|
}
|
|
un-named-reaction-143
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH3OH + O2 = CH2OH + HO2";
|
|
A 2e+10;
|
|
beta 0;
|
|
Ta 22611.2;
|
|
}
|
|
un-named-reaction-144
|
|
{
|
|
type reversibleArrheniusTroeFallOffReaction;
|
|
reaction "CH3OH = CH3 + OH";
|
|
k0
|
|
{
|
|
A 2.95e+41;
|
|
beta -7.35;
|
|
Ta 48037.4;
|
|
}
|
|
kInf
|
|
{
|
|
A 1.9e+16;
|
|
beta 0;
|
|
Ta 46160.3;
|
|
}
|
|
F
|
|
{
|
|
alpha 0.414;
|
|
Tsss 280;
|
|
Ts 5500;
|
|
Tss 0;
|
|
}
|
|
thirdBodyEfficiencies
|
|
{
|
|
coeffs
|
|
58
|
|
(
|
|
(N2 1)
|
|
(AR 0.7)
|
|
(HE 1)
|
|
(H 1)
|
|
(O2 1)
|
|
(OH 1)
|
|
(O 1)
|
|
(H2 2)
|
|
(H2O 6)
|
|
(HO2 1)
|
|
(H2O2 1)
|
|
(CO 1.5)
|
|
(CO2 2)
|
|
(HCO 1)
|
|
(CH3 1)
|
|
(CH4 2)
|
|
(CH2O 1)
|
|
(T-CH2 1)
|
|
(S-CH2 1)
|
|
(C2H4 1)
|
|
(CH3O 1)
|
|
(C2H5 1)
|
|
(C2H6 1)
|
|
(CH 1)
|
|
(C2H2 1)
|
|
(C2H4OOH 1)
|
|
(OC2H3OOH 1)
|
|
(C2H3 1)
|
|
(CH2CHO 1)
|
|
(C2H4O 1)
|
|
(HCCO 1)
|
|
(CH2CO 1)
|
|
(C2H 1)
|
|
(CH2OH 1)
|
|
(CH3OH 1)
|
|
(CH3CHO 1)
|
|
(CH3CO 1)
|
|
(C2H5OH 1)
|
|
(CH2CH2OH 1)
|
|
(CH3CHOH 1)
|
|
(CH3CH2O 1)
|
|
(C3H4 1)
|
|
(C3H3 1)
|
|
(C3H5 1)
|
|
(C3H6 1)
|
|
(C3H8 1)
|
|
(I-C3H7 1)
|
|
(N-C3H7 1)
|
|
(C3H6OOH 1)
|
|
(OC3H5OOH 1)
|
|
(C4H10 1)
|
|
(PC4H9 1)
|
|
(SC4H9 1)
|
|
(C4H8 1)
|
|
(SC4H9O2 1)
|
|
(C4H8OOH1-3 1)
|
|
(NC4KET13 1)
|
|
(CHCHO 1)
|
|
)
|
|
;
|
|
}
|
|
}
|
|
un-named-reaction-145
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH2CHO = CH2CO + H";
|
|
A 1.047e+37;
|
|
beta -7.189;
|
|
Ta 22312.9;
|
|
}
|
|
un-named-reaction-146
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH2CHO + H = CH3 + HCO";
|
|
A 5e+10;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-147
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH2CHO + H = CH2CO + H2";
|
|
A 2e+10;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-148
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH2CHO + O = CH2O + HCO";
|
|
A 1e+11;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-149
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH2CHO + OH = CH2CO + H2O";
|
|
A 3e+10;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-150
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH2CHO + O2 = CH2O + CO + OH";
|
|
A 3e+07;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-151
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH2CHO + CH3 = C2H5 + CO + H";
|
|
A 4.9e+11;
|
|
beta -0.5;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-152
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH2CHO + HO2 = CH2O + HCO + OH";
|
|
A 7e+09;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-153
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH2CHO + HO2 = CH3CHO + O2";
|
|
A 3e+09;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-154
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH2CHO = CH3 + CO";
|
|
A 1.17e+43;
|
|
beta -9.8;
|
|
Ta 22041;
|
|
}
|
|
un-named-reaction-155
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH3CHO = CH3 + HCO";
|
|
A 7e+15;
|
|
beta 0;
|
|
Ta 41113.1;
|
|
}
|
|
un-named-reaction-156
|
|
{
|
|
type reversibleArrheniusTroeFallOffReaction;
|
|
reaction "CH3CO = CH3 + CO";
|
|
k0
|
|
{
|
|
A 1.2e+12;
|
|
beta 0;
|
|
Ta 6290.24;
|
|
}
|
|
kInf
|
|
{
|
|
A 3e+12;
|
|
beta 0;
|
|
Ta 8403.79;
|
|
}
|
|
F
|
|
{
|
|
alpha 1;
|
|
Tsss 1;
|
|
Ts 1e+07;
|
|
Tss 1e+07;
|
|
}
|
|
thirdBodyEfficiencies
|
|
{
|
|
coeffs
|
|
58
|
|
(
|
|
(N2 1)
|
|
(AR 0.7)
|
|
(HE 1)
|
|
(H 1)
|
|
(O2 1)
|
|
(OH 1)
|
|
(O 1)
|
|
(H2 2)
|
|
(H2O 6)
|
|
(HO2 1)
|
|
(H2O2 1)
|
|
(CO 1.5)
|
|
(CO2 2)
|
|
(HCO 1)
|
|
(CH3 1)
|
|
(CH4 2)
|
|
(CH2O 1)
|
|
(T-CH2 1)
|
|
(S-CH2 1)
|
|
(C2H4 1)
|
|
(CH3O 1)
|
|
(C2H5 1)
|
|
(C2H6 1)
|
|
(CH 1)
|
|
(C2H2 1)
|
|
(C2H4OOH 1)
|
|
(OC2H3OOH 1)
|
|
(C2H3 1)
|
|
(CH2CHO 1)
|
|
(C2H4O 1)
|
|
(HCCO 1)
|
|
(CH2CO 1)
|
|
(C2H 1)
|
|
(CH2OH 1)
|
|
(CH3OH 1)
|
|
(CH3CHO 1)
|
|
(CH3CO 1)
|
|
(C2H5OH 1)
|
|
(CH2CH2OH 1)
|
|
(CH3CHOH 1)
|
|
(CH3CH2O 1)
|
|
(C3H4 1)
|
|
(C3H3 1)
|
|
(C3H5 1)
|
|
(C3H6 1)
|
|
(C3H8 1)
|
|
(I-C3H7 1)
|
|
(N-C3H7 1)
|
|
(C3H6OOH 1)
|
|
(OC3H5OOH 1)
|
|
(C4H10 1)
|
|
(PC4H9 1)
|
|
(SC4H9 1)
|
|
(C4H8 1)
|
|
(SC4H9O2 1)
|
|
(C4H8OOH1-3 1)
|
|
(NC4KET13 1)
|
|
(CHCHO 1)
|
|
)
|
|
;
|
|
}
|
|
}
|
|
un-named-reaction-157
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH3CHO + OH = CH3CO + H2O";
|
|
A 3.37e+09;
|
|
beta 0;
|
|
Ta -311.986;
|
|
}
|
|
un-named-reaction-158
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH3CHO + OH = CH2CHO + H2O";
|
|
A 3.37e+08;
|
|
beta 0;
|
|
Ta -311.986;
|
|
}
|
|
un-named-reaction-159
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH3CHO + O = CH3CO + OH";
|
|
A 1.77e+15;
|
|
beta -1.9;
|
|
Ta 1499.55;
|
|
}
|
|
un-named-reaction-160
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH3CHO + O = CH2CHO + OH";
|
|
A 3.72e+10;
|
|
beta -0.2;
|
|
Ta 1791.46;
|
|
}
|
|
un-named-reaction-161
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH3CHO + H = CH3CO + H2";
|
|
A 4.66e+10;
|
|
beta -0.3;
|
|
Ta 1504.61;
|
|
}
|
|
un-named-reaction-162
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH3CHO + H = CH2CHO + H2";
|
|
A 1.85e+09;
|
|
beta 0.4;
|
|
Ta 2697.23;
|
|
}
|
|
un-named-reaction-163
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH3 + CH3CHO = CH3CO + CH4";
|
|
A 3.9e-10;
|
|
beta 5.8;
|
|
Ta 1107.11;
|
|
}
|
|
un-named-reaction-164
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH3 + CH3CHO = CH2CHO + CH4";
|
|
A 0.0245;
|
|
beta 3.1;
|
|
Ta 2883.41;
|
|
}
|
|
un-named-reaction-165
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH3CHO + HO2 = CH3CO + H2O2";
|
|
A 3.6e+16;
|
|
beta -2.2;
|
|
Ta 7045.07;
|
|
}
|
|
un-named-reaction-166
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH3CHO + HO2 = CH2CHO + H2O2";
|
|
A 2.32e+08;
|
|
beta 0.4;
|
|
Ta 7498.02;
|
|
}
|
|
un-named-reaction-167
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH3CHO + O2 = CH3CO + HO2";
|
|
A 1e+11;
|
|
beta 0;
|
|
Ta 21235.9;
|
|
}
|
|
un-named-reaction-168
|
|
{
|
|
type reversibleArrheniusTroeFallOffReaction;
|
|
reaction "C2H5OH = CH2OH + CH3";
|
|
k0
|
|
{
|
|
A 3e+13;
|
|
beta 0;
|
|
Ta 29186.7;
|
|
}
|
|
kInf
|
|
{
|
|
A 5e+15;
|
|
beta 0;
|
|
Ta 41264;
|
|
}
|
|
F
|
|
{
|
|
alpha 0.5;
|
|
Tsss 1e-30;
|
|
Ts 1e+30;
|
|
Tss 0;
|
|
}
|
|
thirdBodyEfficiencies
|
|
{
|
|
coeffs
|
|
58
|
|
(
|
|
(N2 1)
|
|
(AR 0.7)
|
|
(HE 1)
|
|
(H 1)
|
|
(O2 1)
|
|
(OH 1)
|
|
(O 1)
|
|
(H2 2)
|
|
(H2O 6)
|
|
(HO2 1)
|
|
(H2O2 1)
|
|
(CO 1.5)
|
|
(CO2 2)
|
|
(HCO 1)
|
|
(CH3 1)
|
|
(CH4 2)
|
|
(CH2O 1)
|
|
(T-CH2 1)
|
|
(S-CH2 1)
|
|
(C2H4 1)
|
|
(CH3O 1)
|
|
(C2H5 1)
|
|
(C2H6 1)
|
|
(CH 1)
|
|
(C2H2 1)
|
|
(C2H4OOH 1)
|
|
(OC2H3OOH 1)
|
|
(C2H3 1)
|
|
(CH2CHO 1)
|
|
(C2H4O 1)
|
|
(HCCO 1)
|
|
(CH2CO 1)
|
|
(C2H 1)
|
|
(CH2OH 1)
|
|
(CH3OH 1)
|
|
(CH3CHO 1)
|
|
(CH3CO 1)
|
|
(C2H5OH 1)
|
|
(CH2CH2OH 1)
|
|
(CH3CHOH 1)
|
|
(CH3CH2O 1)
|
|
(C3H4 1)
|
|
(C3H3 1)
|
|
(C3H5 1)
|
|
(C3H6 1)
|
|
(C3H8 1)
|
|
(I-C3H7 1)
|
|
(N-C3H7 1)
|
|
(C3H6OOH 1)
|
|
(OC3H5OOH 1)
|
|
(C4H10 1)
|
|
(PC4H9 1)
|
|
(SC4H9 1)
|
|
(C4H8 1)
|
|
(SC4H9O2 1)
|
|
(C4H8OOH1-3 1)
|
|
(NC4KET13 1)
|
|
(CHCHO 1)
|
|
)
|
|
;
|
|
}
|
|
}
|
|
un-named-reaction-169
|
|
{
|
|
type reversibleArrheniusTroeFallOffReaction;
|
|
reaction "C2H5OH = C2H4 + H2O";
|
|
k0
|
|
{
|
|
A 1e+14;
|
|
beta 0;
|
|
Ta 27173.9;
|
|
}
|
|
kInf
|
|
{
|
|
A 8e+13;
|
|
beta 0;
|
|
Ta 32709.3;
|
|
}
|
|
F
|
|
{
|
|
alpha 0.5;
|
|
Tsss 1e-30;
|
|
Ts 1e+30;
|
|
Tss 0;
|
|
}
|
|
thirdBodyEfficiencies
|
|
{
|
|
coeffs
|
|
58
|
|
(
|
|
(N2 1)
|
|
(AR 0.7)
|
|
(HE 1)
|
|
(H 1)
|
|
(O2 1)
|
|
(OH 1)
|
|
(O 1)
|
|
(H2 2)
|
|
(H2O 6)
|
|
(HO2 1)
|
|
(H2O2 1)
|
|
(CO 1.5)
|
|
(CO2 2)
|
|
(HCO 1)
|
|
(CH3 1)
|
|
(CH4 2)
|
|
(CH2O 1)
|
|
(T-CH2 1)
|
|
(S-CH2 1)
|
|
(C2H4 1)
|
|
(CH3O 1)
|
|
(C2H5 1)
|
|
(C2H6 1)
|
|
(CH 1)
|
|
(C2H2 1)
|
|
(C2H4OOH 1)
|
|
(OC2H3OOH 1)
|
|
(C2H3 1)
|
|
(CH2CHO 1)
|
|
(C2H4O 1)
|
|
(HCCO 1)
|
|
(CH2CO 1)
|
|
(C2H 1)
|
|
(CH2OH 1)
|
|
(CH3OH 1)
|
|
(CH3CHO 1)
|
|
(CH3CO 1)
|
|
(C2H5OH 1)
|
|
(CH2CH2OH 1)
|
|
(CH3CHOH 1)
|
|
(CH3CH2O 1)
|
|
(C3H4 1)
|
|
(C3H3 1)
|
|
(C3H5 1)
|
|
(C3H6 1)
|
|
(C3H8 1)
|
|
(I-C3H7 1)
|
|
(N-C3H7 1)
|
|
(C3H6OOH 1)
|
|
(OC3H5OOH 1)
|
|
(C4H10 1)
|
|
(PC4H9 1)
|
|
(SC4H9 1)
|
|
(C4H8 1)
|
|
(SC4H9O2 1)
|
|
(C4H8OOH1-3 1)
|
|
(NC4KET13 1)
|
|
(CHCHO 1)
|
|
)
|
|
;
|
|
}
|
|
}
|
|
un-named-reaction-170
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C2H5OH + OH = CH2CH2OH + H2O";
|
|
A 1.81e+08;
|
|
beta 0.4;
|
|
Ta 360.818;
|
|
}
|
|
un-named-reaction-171
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C2H5OH + OH = CH3CHOH + H2O";
|
|
A 3.09e+07;
|
|
beta 0.5;
|
|
Ta -191.233;
|
|
}
|
|
un-named-reaction-172
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C2H5OH + OH = CH3CH2O + H2O";
|
|
A 1.05e+07;
|
|
beta 0.8;
|
|
Ta 360.818;
|
|
}
|
|
un-named-reaction-173
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C2H5OH + H = CH2CH2OH + H2";
|
|
A 19000;
|
|
beta 1.8;
|
|
Ta 2566.37;
|
|
}
|
|
un-named-reaction-174
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C2H5OH + H = CH3CHOH + H2";
|
|
A 25800;
|
|
beta 1.6;
|
|
Ta 1424.15;
|
|
}
|
|
un-named-reaction-175
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C2H5OH + H = CH3CH2O + H2";
|
|
A 15000;
|
|
beta 1.6;
|
|
Ta 1529.74;
|
|
}
|
|
un-named-reaction-176
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C2H5OH + O = CH2CH2OH + OH";
|
|
A 94100;
|
|
beta 1.7;
|
|
Ta 2747.62;
|
|
}
|
|
un-named-reaction-177
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C2H5OH + O = CH3CHOH + OH";
|
|
A 18800;
|
|
beta 1.9;
|
|
Ta 915.875;
|
|
}
|
|
un-named-reaction-178
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C2H5OH + O = CH3CH2O + OH";
|
|
A 15800;
|
|
beta 2;
|
|
Ta 2239.35;
|
|
}
|
|
un-named-reaction-179
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C2H5OH + CH3 = CH2CH2OH + CH4";
|
|
A 0.219;
|
|
beta 3.2;
|
|
Ta 4840.96;
|
|
}
|
|
un-named-reaction-180
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C2H5OH + CH3 = CH3CHOH + CH4";
|
|
A 0.728;
|
|
beta 3;
|
|
Ta 4000.62;
|
|
}
|
|
un-named-reaction-181
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C2H5OH + CH3 = CH3CH2O + CH4";
|
|
A 0.145;
|
|
beta 3;
|
|
Ta 3849.68;
|
|
}
|
|
un-named-reaction-182
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C2H5OH + HO2 = CH3CHOH + H2O2";
|
|
A 8.2;
|
|
beta 2.5;
|
|
Ta 5434.75;
|
|
}
|
|
un-named-reaction-183
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C2H5OH + HO2 = CH2CH2OH + H2O2";
|
|
A 24.3;
|
|
beta 2.5;
|
|
Ta 7950.84;
|
|
}
|
|
un-named-reaction-184
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C2H5OH + HO2 = CH3CH2O + H2O2";
|
|
A 3.8e+09;
|
|
beta 0;
|
|
Ta 12077.3;
|
|
}
|
|
un-named-reaction-185
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C2H4 + OH = CH2CH2OH";
|
|
A 2.41e+08;
|
|
beta 0;
|
|
Ta -1197.67;
|
|
}
|
|
un-named-reaction-186
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C2H5 + HO2 = CH3CH2O + OH";
|
|
A 4e+10;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-187
|
|
{
|
|
type reversiblethirdBodyArrheniusReaction;
|
|
reaction "CH3CH2O = CH3CHO + H";
|
|
A 5.6e+31;
|
|
beta -5.9;
|
|
Ta 12731.4;
|
|
coeffs
|
|
58
|
|
(
|
|
(N2 1)
|
|
(AR 0.7)
|
|
(HE 1)
|
|
(H 1)
|
|
(O2 1)
|
|
(OH 1)
|
|
(O 1)
|
|
(H2 2)
|
|
(H2O 6)
|
|
(HO2 1)
|
|
(H2O2 1)
|
|
(CO 1.5)
|
|
(CO2 2)
|
|
(HCO 1)
|
|
(CH3 1)
|
|
(CH4 2)
|
|
(CH2O 1)
|
|
(T-CH2 1)
|
|
(S-CH2 1)
|
|
(C2H4 1)
|
|
(CH3O 1)
|
|
(C2H5 1)
|
|
(C2H6 1)
|
|
(CH 1)
|
|
(C2H2 1)
|
|
(C2H4OOH 1)
|
|
(OC2H3OOH 1)
|
|
(C2H3 1)
|
|
(CH2CHO 1)
|
|
(C2H4O 1)
|
|
(HCCO 1)
|
|
(CH2CO 1)
|
|
(C2H 1)
|
|
(CH2OH 1)
|
|
(CH3OH 1)
|
|
(CH3CHO 1)
|
|
(CH3CO 1)
|
|
(C2H5OH 1)
|
|
(CH2CH2OH 1)
|
|
(CH3CHOH 1)
|
|
(CH3CH2O 1)
|
|
(C3H4 1)
|
|
(C3H3 1)
|
|
(C3H5 1)
|
|
(C3H6 1)
|
|
(C3H8 1)
|
|
(I-C3H7 1)
|
|
(N-C3H7 1)
|
|
(C3H6OOH 1)
|
|
(OC3H5OOH 1)
|
|
(C4H10 1)
|
|
(PC4H9 1)
|
|
(SC4H9 1)
|
|
(C4H8 1)
|
|
(SC4H9O2 1)
|
|
(C4H8OOH1-3 1)
|
|
(NC4KET13 1)
|
|
(CHCHO 1)
|
|
)
|
|
;
|
|
}
|
|
un-named-reaction-188
|
|
{
|
|
type reversiblethirdBodyArrheniusReaction;
|
|
reaction "CH3CH2O = CH2O + CH3";
|
|
A 5.35e+34;
|
|
beta -7;
|
|
Ta 11976.6;
|
|
coeffs
|
|
58
|
|
(
|
|
(N2 1)
|
|
(AR 0.7)
|
|
(HE 1)
|
|
(H 1)
|
|
(O2 1)
|
|
(OH 1)
|
|
(O 1)
|
|
(H2 2)
|
|
(H2O 6)
|
|
(HO2 1)
|
|
(H2O2 1)
|
|
(CO 1.5)
|
|
(CO2 2)
|
|
(HCO 1)
|
|
(CH3 1)
|
|
(CH4 2)
|
|
(CH2O 1)
|
|
(T-CH2 1)
|
|
(S-CH2 1)
|
|
(C2H4 1)
|
|
(CH3O 1)
|
|
(C2H5 1)
|
|
(C2H6 1)
|
|
(CH 1)
|
|
(C2H2 1)
|
|
(C2H4OOH 1)
|
|
(OC2H3OOH 1)
|
|
(C2H3 1)
|
|
(CH2CHO 1)
|
|
(C2H4O 1)
|
|
(HCCO 1)
|
|
(CH2CO 1)
|
|
(C2H 1)
|
|
(CH2OH 1)
|
|
(CH3OH 1)
|
|
(CH3CHO 1)
|
|
(CH3CO 1)
|
|
(C2H5OH 1)
|
|
(CH2CH2OH 1)
|
|
(CH3CHOH 1)
|
|
(CH3CH2O 1)
|
|
(C3H4 1)
|
|
(C3H3 1)
|
|
(C3H5 1)
|
|
(C3H6 1)
|
|
(C3H8 1)
|
|
(I-C3H7 1)
|
|
(N-C3H7 1)
|
|
(C3H6OOH 1)
|
|
(OC3H5OOH 1)
|
|
(C4H10 1)
|
|
(PC4H9 1)
|
|
(SC4H9 1)
|
|
(C4H8 1)
|
|
(SC4H9O2 1)
|
|
(C4H8OOH1-3 1)
|
|
(NC4KET13 1)
|
|
(CHCHO 1)
|
|
)
|
|
;
|
|
}
|
|
un-named-reaction-189
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH3CH2O + O2 = CH3CHO + HO2";
|
|
A 4e+07;
|
|
beta 0;
|
|
Ta 553.491;
|
|
}
|
|
un-named-reaction-190
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH3CH2O + CO = C2H5 + CO2";
|
|
A 0.468;
|
|
beta 3.2;
|
|
Ta 2707.33;
|
|
}
|
|
un-named-reaction-191
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH3CH2O + H = CH2OH + CH3";
|
|
A 3e+10;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-192
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH3CH2O + H = C2H4 + H2O";
|
|
A 3e+10;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-193
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH3CH2O + OH = CH3CHO + H2O";
|
|
A 1e+10;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-194
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH3CHOH + O2 = CH3CHO + HO2";
|
|
A 4.82e+10;
|
|
beta 0;
|
|
Ta 2526.2;
|
|
}
|
|
un-named-reaction-195
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH3CHOH + O = CH3CHO + OH";
|
|
A 1e+11;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-196
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH3CHOH + H = C2H4 + H2O";
|
|
A 3e+10;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-197
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH3CHOH + H = CH2OH + CH3";
|
|
A 3e+10;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-198
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH3CHOH + HO2 = CH3CHO + 2OH";
|
|
A 4e+10;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-199
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH3CHOH + OH = CH3CHO + H2O";
|
|
A 5e+09;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-200
|
|
{
|
|
type reversiblethirdBodyArrheniusReaction;
|
|
reaction "CH3CHOH = CH3CHO + H";
|
|
A 1e+11;
|
|
beta 0;
|
|
Ta 12580.5;
|
|
coeffs
|
|
58
|
|
(
|
|
(N2 1)
|
|
(AR 0.7)
|
|
(HE 1)
|
|
(H 1)
|
|
(O2 1)
|
|
(OH 1)
|
|
(O 1)
|
|
(H2 2)
|
|
(H2O 6)
|
|
(HO2 1)
|
|
(H2O2 1)
|
|
(CO 1.5)
|
|
(CO2 2)
|
|
(HCO 1)
|
|
(CH3 1)
|
|
(CH4 2)
|
|
(CH2O 1)
|
|
(T-CH2 1)
|
|
(S-CH2 1)
|
|
(C2H4 1)
|
|
(CH3O 1)
|
|
(C2H5 1)
|
|
(C2H6 1)
|
|
(CH 1)
|
|
(C2H2 1)
|
|
(C2H4OOH 1)
|
|
(OC2H3OOH 1)
|
|
(C2H3 1)
|
|
(CH2CHO 1)
|
|
(C2H4O 1)
|
|
(HCCO 1)
|
|
(CH2CO 1)
|
|
(C2H 1)
|
|
(CH2OH 1)
|
|
(CH3OH 1)
|
|
(CH3CHO 1)
|
|
(CH3CO 1)
|
|
(C2H5OH 1)
|
|
(CH2CH2OH 1)
|
|
(CH3CHOH 1)
|
|
(CH3CH2O 1)
|
|
(C3H4 1)
|
|
(C3H3 1)
|
|
(C3H5 1)
|
|
(C3H6 1)
|
|
(C3H8 1)
|
|
(I-C3H7 1)
|
|
(N-C3H7 1)
|
|
(C3H6OOH 1)
|
|
(OC3H5OOH 1)
|
|
(C4H10 1)
|
|
(PC4H9 1)
|
|
(SC4H9 1)
|
|
(C4H8 1)
|
|
(SC4H9O2 1)
|
|
(C4H8OOH1-3 1)
|
|
(NC4KET13 1)
|
|
(CHCHO 1)
|
|
)
|
|
;
|
|
}
|
|
un-named-reaction-201
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C3H4 + O = C2H4 + CO";
|
|
A 20000;
|
|
beta 1.8;
|
|
Ta 503.22;
|
|
}
|
|
un-named-reaction-202
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C2H2 + CH3 = C3H4 + H";
|
|
A 2.56e+06;
|
|
beta 1.1;
|
|
Ta 6865.87;
|
|
}
|
|
un-named-reaction-203
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C3H4 + O = CH3 + HCCO";
|
|
A 7.3e+09;
|
|
beta 0;
|
|
Ta 1132.24;
|
|
}
|
|
un-named-reaction-204
|
|
{
|
|
type reversibleArrheniusTroeFallOffReaction;
|
|
reaction "C3H3 + H = C3H4";
|
|
k0
|
|
{
|
|
A 9e+09;
|
|
beta 1;
|
|
Ta 0;
|
|
}
|
|
kInf
|
|
{
|
|
A 3e+10;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
F
|
|
{
|
|
alpha 0.5;
|
|
Tsss 1e+30;
|
|
Ts 1e-30;
|
|
Tss 0;
|
|
}
|
|
thirdBodyEfficiencies
|
|
{
|
|
coeffs
|
|
58
|
|
(
|
|
(N2 1)
|
|
(AR 1)
|
|
(HE 1)
|
|
(H 1)
|
|
(O2 1)
|
|
(OH 1)
|
|
(O 1)
|
|
(H2 1)
|
|
(H2O 1)
|
|
(HO2 1)
|
|
(H2O2 1)
|
|
(CO 1)
|
|
(CO2 1)
|
|
(HCO 1)
|
|
(CH3 1)
|
|
(CH4 1)
|
|
(CH2O 1)
|
|
(T-CH2 1)
|
|
(S-CH2 1)
|
|
(C2H4 1)
|
|
(CH3O 1)
|
|
(C2H5 1)
|
|
(C2H6 1)
|
|
(CH 1)
|
|
(C2H2 1)
|
|
(C2H4OOH 1)
|
|
(OC2H3OOH 1)
|
|
(C2H3 1)
|
|
(CH2CHO 1)
|
|
(C2H4O 1)
|
|
(HCCO 1)
|
|
(CH2CO 1)
|
|
(C2H 1)
|
|
(CH2OH 1)
|
|
(CH3OH 1)
|
|
(CH3CHO 1)
|
|
(CH3CO 1)
|
|
(C2H5OH 1)
|
|
(CH2CH2OH 1)
|
|
(CH3CHOH 1)
|
|
(CH3CH2O 1)
|
|
(C3H4 1)
|
|
(C3H3 1)
|
|
(C3H5 1)
|
|
(C3H6 1)
|
|
(C3H8 1)
|
|
(I-C3H7 1)
|
|
(N-C3H7 1)
|
|
(C3H6OOH 1)
|
|
(OC3H5OOH 1)
|
|
(C4H10 1)
|
|
(PC4H9 1)
|
|
(SC4H9 1)
|
|
(C4H8 1)
|
|
(SC4H9O2 1)
|
|
(C4H8OOH1-3 1)
|
|
(NC4KET13 1)
|
|
(CHCHO 1)
|
|
)
|
|
;
|
|
}
|
|
}
|
|
un-named-reaction-205
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C3H3 + HO2 = C3H4 + O2";
|
|
A 2.5e+09;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-206
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C3H4 + OH = C3H3 + H2O";
|
|
A 5300;
|
|
beta 2;
|
|
Ta 1006.44;
|
|
}
|
|
un-named-reaction-207
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C3H3 + O2 = CH2CO + HCO";
|
|
A 3e+07;
|
|
beta 0;
|
|
Ta 1443.27;
|
|
}
|
|
un-named-reaction-208
|
|
{
|
|
type reversibleArrheniusTroeFallOffReaction;
|
|
reaction "C3H4 + H = C3H5";
|
|
k0
|
|
{
|
|
A 3e+18;
|
|
beta -2;
|
|
Ta 0;
|
|
}
|
|
kInf
|
|
{
|
|
A 4e+10;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
F
|
|
{
|
|
alpha 0.8;
|
|
Tsss 1e+30;
|
|
Ts 1e-30;
|
|
Tss 0;
|
|
}
|
|
thirdBodyEfficiencies
|
|
{
|
|
coeffs
|
|
58
|
|
(
|
|
(N2 1)
|
|
(AR 1)
|
|
(HE 1)
|
|
(H 1)
|
|
(O2 1)
|
|
(OH 1)
|
|
(O 1)
|
|
(H2 1)
|
|
(H2O 1)
|
|
(HO2 1)
|
|
(H2O2 1)
|
|
(CO 1)
|
|
(CO2 1)
|
|
(HCO 1)
|
|
(CH3 1)
|
|
(CH4 1)
|
|
(CH2O 1)
|
|
(T-CH2 1)
|
|
(S-CH2 1)
|
|
(C2H4 1)
|
|
(CH3O 1)
|
|
(C2H5 1)
|
|
(C2H6 1)
|
|
(CH 1)
|
|
(C2H2 1)
|
|
(C2H4OOH 1)
|
|
(OC2H3OOH 1)
|
|
(C2H3 1)
|
|
(CH2CHO 1)
|
|
(C2H4O 1)
|
|
(HCCO 1)
|
|
(CH2CO 1)
|
|
(C2H 1)
|
|
(CH2OH 1)
|
|
(CH3OH 1)
|
|
(CH3CHO 1)
|
|
(CH3CO 1)
|
|
(C2H5OH 1)
|
|
(CH2CH2OH 1)
|
|
(CH3CHOH 1)
|
|
(CH3CH2O 1)
|
|
(C3H4 1)
|
|
(C3H3 1)
|
|
(C3H5 1)
|
|
(C3H6 1)
|
|
(C3H8 1)
|
|
(I-C3H7 1)
|
|
(N-C3H7 1)
|
|
(C3H6OOH 1)
|
|
(OC3H5OOH 1)
|
|
(C4H10 1)
|
|
(PC4H9 1)
|
|
(SC4H9 1)
|
|
(C4H8 1)
|
|
(SC4H9O2 1)
|
|
(C4H8OOH1-3 1)
|
|
(NC4KET13 1)
|
|
(CHCHO 1)
|
|
)
|
|
;
|
|
}
|
|
}
|
|
un-named-reaction-209
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C3H5 + H = C3H4 + H2";
|
|
A 1.8e+10;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-210
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C3H5 + O2 = C3H4 + HO2";
|
|
A 4.99e+12;
|
|
beta -1.4;
|
|
Ta 11286.2;
|
|
}
|
|
un-named-reaction-211
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C3H5 + CH3 = C3H4 + CH4";
|
|
A 3e+09;
|
|
beta -0.32;
|
|
Ta -65.9117;
|
|
}
|
|
un-named-reaction-212
|
|
{
|
|
type reversibleArrheniusTroeFallOffReaction;
|
|
reaction "C2H2 + CH3 = C3H5";
|
|
k0
|
|
{
|
|
A 2000;
|
|
beta 1;
|
|
Ta 0;
|
|
}
|
|
kInf
|
|
{
|
|
A 600000;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
F
|
|
{
|
|
alpha 0.5;
|
|
Tsss 1e+30;
|
|
Ts 1e-30;
|
|
Tss 0;
|
|
}
|
|
thirdBodyEfficiencies
|
|
{
|
|
coeffs
|
|
58
|
|
(
|
|
(N2 1)
|
|
(AR 1)
|
|
(HE 1)
|
|
(H 1)
|
|
(O2 1)
|
|
(OH 1)
|
|
(O 1)
|
|
(H2 1)
|
|
(H2O 1)
|
|
(HO2 1)
|
|
(H2O2 1)
|
|
(CO 1)
|
|
(CO2 1)
|
|
(HCO 1)
|
|
(CH3 1)
|
|
(CH4 1)
|
|
(CH2O 1)
|
|
(T-CH2 1)
|
|
(S-CH2 1)
|
|
(C2H4 1)
|
|
(CH3O 1)
|
|
(C2H5 1)
|
|
(C2H6 1)
|
|
(CH 1)
|
|
(C2H2 1)
|
|
(C2H4OOH 1)
|
|
(OC2H3OOH 1)
|
|
(C2H3 1)
|
|
(CH2CHO 1)
|
|
(C2H4O 1)
|
|
(HCCO 1)
|
|
(CH2CO 1)
|
|
(C2H 1)
|
|
(CH2OH 1)
|
|
(CH3OH 1)
|
|
(CH3CHO 1)
|
|
(CH3CO 1)
|
|
(C2H5OH 1)
|
|
(CH2CH2OH 1)
|
|
(CH3CHOH 1)
|
|
(CH3CH2O 1)
|
|
(C3H4 1)
|
|
(C3H3 1)
|
|
(C3H5 1)
|
|
(C3H6 1)
|
|
(C3H8 1)
|
|
(I-C3H7 1)
|
|
(N-C3H7 1)
|
|
(C3H6OOH 1)
|
|
(OC3H5OOH 1)
|
|
(C4H10 1)
|
|
(PC4H9 1)
|
|
(SC4H9 1)
|
|
(C4H8 1)
|
|
(SC4H9O2 1)
|
|
(C4H8OOH1-3 1)
|
|
(NC4KET13 1)
|
|
(CHCHO 1)
|
|
)
|
|
;
|
|
}
|
|
}
|
|
un-named-reaction-213
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C3H5 + OH = C3H4 + H2O";
|
|
A 6e+09;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-214
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C3H3 + HCO = C3H4 + CO";
|
|
A 2.5e+10;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-215
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C3H3 + HO2 = C2H3 + CO + OH";
|
|
A 8e+08;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-216
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C3H4 + O2 = CH3 + CO + HCO";
|
|
A 4e+11;
|
|
beta 0;
|
|
Ta 21047.7;
|
|
}
|
|
un-named-reaction-217
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C3H6 + O = C2H5 + HCO";
|
|
A 35000;
|
|
beta 1.65;
|
|
Ta -489.507;
|
|
}
|
|
un-named-reaction-218
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C3H6 + OH = C3H5 + H2O";
|
|
A 3100;
|
|
beta 2;
|
|
Ta -150.1;
|
|
}
|
|
un-named-reaction-219
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C3H6 + O = CH2CO + CH3 + H";
|
|
A 120000;
|
|
beta 1.65;
|
|
Ta 164.774;
|
|
}
|
|
un-named-reaction-220
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C3H6 + H = C3H5 + H2";
|
|
A 170;
|
|
beta 2.5;
|
|
Ta 1254.44;
|
|
}
|
|
un-named-reaction-221
|
|
{
|
|
type reversibleArrheniusTroeFallOffReaction;
|
|
reaction "C3H5 + H = C3H6";
|
|
k0
|
|
{
|
|
A 1.33e+54;
|
|
beta -12;
|
|
Ta 3003.2;
|
|
}
|
|
kInf
|
|
{
|
|
A 2e+11;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
F
|
|
{
|
|
alpha 0.02;
|
|
Tsss 1097;
|
|
Ts 1097;
|
|
Tss 6860;
|
|
}
|
|
thirdBodyEfficiencies
|
|
{
|
|
coeffs
|
|
58
|
|
(
|
|
(N2 1)
|
|
(AR 0.7)
|
|
(HE 1)
|
|
(H 1)
|
|
(O2 1)
|
|
(OH 1)
|
|
(O 1)
|
|
(H2 2)
|
|
(H2O 6)
|
|
(HO2 1)
|
|
(H2O2 1)
|
|
(CO 1.5)
|
|
(CO2 2)
|
|
(HCO 1)
|
|
(CH3 1)
|
|
(CH4 2)
|
|
(CH2O 1)
|
|
(T-CH2 1)
|
|
(S-CH2 1)
|
|
(C2H4 1)
|
|
(CH3O 1)
|
|
(C2H5 1)
|
|
(C2H6 3)
|
|
(CH 1)
|
|
(C2H2 1)
|
|
(C2H4OOH 1)
|
|
(OC2H3OOH 1)
|
|
(C2H3 1)
|
|
(CH2CHO 1)
|
|
(C2H4O 1)
|
|
(HCCO 1)
|
|
(CH2CO 1)
|
|
(C2H 1)
|
|
(CH2OH 1)
|
|
(CH3OH 1)
|
|
(CH3CHO 1)
|
|
(CH3CO 1)
|
|
(C2H5OH 1)
|
|
(CH2CH2OH 1)
|
|
(CH3CHOH 1)
|
|
(CH3CH2O 1)
|
|
(C3H4 1)
|
|
(C3H3 1)
|
|
(C3H5 1)
|
|
(C3H6 1)
|
|
(C3H8 1)
|
|
(I-C3H7 1)
|
|
(N-C3H7 1)
|
|
(C3H6OOH 1)
|
|
(OC3H5OOH 1)
|
|
(C4H10 1)
|
|
(PC4H9 1)
|
|
(SC4H9 1)
|
|
(C4H8 1)
|
|
(SC4H9O2 1)
|
|
(C4H8OOH1-3 1)
|
|
(NC4KET13 1)
|
|
(CHCHO 1)
|
|
)
|
|
;
|
|
}
|
|
}
|
|
un-named-reaction-222
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C3H5 + HO2 = C3H6 + O2";
|
|
A 2.66e+09;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-223
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C3H5 + HO2 = C2H3 + CH2O + OH";
|
|
A 3e+09;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-224
|
|
{
|
|
type reversibleArrheniusTroeFallOffReaction;
|
|
reaction "C2H3 + CH3 = C3H6";
|
|
k0
|
|
{
|
|
A 4.27e+52;
|
|
beta -11.94;
|
|
Ta 4916.73;
|
|
}
|
|
kInf
|
|
{
|
|
A 2.5e+10;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
F
|
|
{
|
|
alpha 0.175;
|
|
Tsss 1341;
|
|
Ts 60000;
|
|
Tss 10140;
|
|
}
|
|
thirdBodyEfficiencies
|
|
{
|
|
coeffs
|
|
58
|
|
(
|
|
(N2 1)
|
|
(AR 0.7)
|
|
(HE 1)
|
|
(H 1)
|
|
(O2 1)
|
|
(OH 1)
|
|
(O 1)
|
|
(H2 2)
|
|
(H2O 6)
|
|
(HO2 1)
|
|
(H2O2 1)
|
|
(CO 1.5)
|
|
(CO2 2)
|
|
(HCO 1)
|
|
(CH3 1)
|
|
(CH4 2)
|
|
(CH2O 1)
|
|
(T-CH2 1)
|
|
(S-CH2 1)
|
|
(C2H4 1)
|
|
(CH3O 1)
|
|
(C2H5 1)
|
|
(C2H6 3)
|
|
(CH 1)
|
|
(C2H2 1)
|
|
(C2H4OOH 1)
|
|
(OC2H3OOH 1)
|
|
(C2H3 1)
|
|
(CH2CHO 1)
|
|
(C2H4O 1)
|
|
(HCCO 1)
|
|
(CH2CO 1)
|
|
(C2H 1)
|
|
(CH2OH 1)
|
|
(CH3OH 1)
|
|
(CH3CHO 1)
|
|
(CH3CO 1)
|
|
(C2H5OH 1)
|
|
(CH2CH2OH 1)
|
|
(CH3CHOH 1)
|
|
(CH3CH2O 1)
|
|
(C3H4 1)
|
|
(C3H3 1)
|
|
(C3H5 1)
|
|
(C3H6 1)
|
|
(C3H8 1)
|
|
(I-C3H7 1)
|
|
(N-C3H7 1)
|
|
(C3H6OOH 1)
|
|
(OC3H5OOH 1)
|
|
(C4H10 1)
|
|
(PC4H9 1)
|
|
(SC4H9 1)
|
|
(C4H8 1)
|
|
(SC4H9O2 1)
|
|
(C4H8OOH1-3 1)
|
|
(NC4KET13 1)
|
|
(CHCHO 1)
|
|
)
|
|
;
|
|
}
|
|
}
|
|
un-named-reaction-225
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C3H6 + H = C2H4 + CH3";
|
|
A 1.6e+19;
|
|
beta -2.39;
|
|
Ta 5628.75;
|
|
}
|
|
un-named-reaction-226
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C2H3 + CH3 = C3H5 + H";
|
|
A 1.5e+21;
|
|
beta -2.83;
|
|
Ta 9369.22;
|
|
}
|
|
un-named-reaction-227
|
|
{
|
|
type reversibleArrheniusTroeFallOffReaction;
|
|
reaction "C3H8 = C2H5 + CH3";
|
|
k0
|
|
{
|
|
A 7.83e+15;
|
|
beta 0;
|
|
Ta 32698.2;
|
|
}
|
|
kInf
|
|
{
|
|
A 1.1e+17;
|
|
beta 0;
|
|
Ta 42468.2;
|
|
}
|
|
F
|
|
{
|
|
alpha 0.76;
|
|
Tsss 1900;
|
|
Ts 38;
|
|
Tss 0;
|
|
}
|
|
thirdBodyEfficiencies
|
|
{
|
|
coeffs
|
|
58
|
|
(
|
|
(N2 1)
|
|
(AR 1)
|
|
(HE 1)
|
|
(H 1)
|
|
(O2 1)
|
|
(OH 1)
|
|
(O 1)
|
|
(H2 1)
|
|
(H2O 1)
|
|
(HO2 1)
|
|
(H2O2 1)
|
|
(CO 1)
|
|
(CO2 1)
|
|
(HCO 1)
|
|
(CH3 1)
|
|
(CH4 1)
|
|
(CH2O 1)
|
|
(T-CH2 1)
|
|
(S-CH2 1)
|
|
(C2H4 1)
|
|
(CH3O 1)
|
|
(C2H5 1)
|
|
(C2H6 1)
|
|
(CH 1)
|
|
(C2H2 1)
|
|
(C2H4OOH 1)
|
|
(OC2H3OOH 1)
|
|
(C2H3 1)
|
|
(CH2CHO 1)
|
|
(C2H4O 1)
|
|
(HCCO 1)
|
|
(CH2CO 1)
|
|
(C2H 1)
|
|
(CH2OH 1)
|
|
(CH3OH 1)
|
|
(CH3CHO 1)
|
|
(CH3CO 1)
|
|
(C2H5OH 1)
|
|
(CH2CH2OH 1)
|
|
(CH3CHOH 1)
|
|
(CH3CH2O 1)
|
|
(C3H4 1)
|
|
(C3H3 1)
|
|
(C3H5 1)
|
|
(C3H6 1)
|
|
(C3H8 1)
|
|
(I-C3H7 1)
|
|
(N-C3H7 1)
|
|
(C3H6OOH 1)
|
|
(OC3H5OOH 1)
|
|
(C4H10 1)
|
|
(PC4H9 1)
|
|
(SC4H9 1)
|
|
(C4H8 1)
|
|
(SC4H9O2 1)
|
|
(C4H8OOH1-3 1)
|
|
(NC4KET13 1)
|
|
(CHCHO 1)
|
|
)
|
|
;
|
|
}
|
|
}
|
|
un-named-reaction-228
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C3H8 + O2 = HO2 + I-C3H7";
|
|
A 4e+10;
|
|
beta 0;
|
|
Ta 23902.9;
|
|
}
|
|
un-named-reaction-229
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C3H8 + O2 = HO2 + N-C3H7";
|
|
A 4e+10;
|
|
beta 0;
|
|
Ta 25630;
|
|
}
|
|
un-named-reaction-230
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C3H8 + H = H2 + I-C3H7";
|
|
A 1300;
|
|
beta 2.4;
|
|
Ta 2249.93;
|
|
}
|
|
un-named-reaction-231
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C3H8 + H = H2 + N-C3H7";
|
|
A 1330;
|
|
beta 2.54;
|
|
Ta 3402.5;
|
|
}
|
|
un-named-reaction-232
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C3H8 + O = I-C3H7 + OH";
|
|
A 47.6;
|
|
beta 2.71;
|
|
Ta 1060.44;
|
|
}
|
|
un-named-reaction-233
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C3H8 + O = N-C3H7 + OH";
|
|
A 190;
|
|
beta 2.68;
|
|
Ta 1871.2;
|
|
}
|
|
un-named-reaction-234
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C3H8 + OH = H2O + N-C3H7";
|
|
A 1e+07;
|
|
beta 1;
|
|
Ta 805.101;
|
|
}
|
|
un-named-reaction-235
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C3H8 + OH = H2O + I-C3H7";
|
|
A 20000;
|
|
beta -1.6;
|
|
Ta -50.2716;
|
|
}
|
|
un-named-reaction-236
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C3H8 + HO2 = H2O2 + I-C3H7";
|
|
A 9.64;
|
|
beta 2.6;
|
|
Ta 7003.46;
|
|
}
|
|
un-named-reaction-237
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C3H8 + HO2 = H2O2 + N-C3H7";
|
|
A 47.6;
|
|
beta 2.55;
|
|
Ta 8298.8;
|
|
}
|
|
un-named-reaction-238
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C3H8 + I-C3H7 = C3H8 + N-C3H7";
|
|
A 8.4e-06;
|
|
beta 4.2;
|
|
Ta 4365.89;
|
|
}
|
|
un-named-reaction-239
|
|
{
|
|
type reversibleArrheniusTroeFallOffReaction;
|
|
reaction "C3H6 + H = I-C3H7";
|
|
k0
|
|
{
|
|
A 8.7e+36;
|
|
beta -7.5;
|
|
Ta 2381.39;
|
|
}
|
|
kInf
|
|
{
|
|
A 1.33e+10;
|
|
beta 0;
|
|
Ta 785.38;
|
|
}
|
|
F
|
|
{
|
|
alpha 1;
|
|
Tsss 1000;
|
|
Ts 645.4;
|
|
Tss 6844;
|
|
}
|
|
thirdBodyEfficiencies
|
|
{
|
|
coeffs
|
|
58
|
|
(
|
|
(N2 1)
|
|
(AR 0.7)
|
|
(HE 1)
|
|
(H 1)
|
|
(O2 1)
|
|
(OH 1)
|
|
(O 1)
|
|
(H2 2)
|
|
(H2O 6)
|
|
(HO2 1)
|
|
(H2O2 1)
|
|
(CO 1.5)
|
|
(CO2 2)
|
|
(HCO 1)
|
|
(CH3 1)
|
|
(CH4 2)
|
|
(CH2O 1)
|
|
(T-CH2 1)
|
|
(S-CH2 1)
|
|
(C2H4 1)
|
|
(CH3O 1)
|
|
(C2H5 1)
|
|
(C2H6 3)
|
|
(CH 1)
|
|
(C2H2 1)
|
|
(C2H4OOH 1)
|
|
(OC2H3OOH 1)
|
|
(C2H3 1)
|
|
(CH2CHO 1)
|
|
(C2H4O 1)
|
|
(HCCO 1)
|
|
(CH2CO 1)
|
|
(C2H 1)
|
|
(CH2OH 1)
|
|
(CH3OH 1)
|
|
(CH3CHO 1)
|
|
(CH3CO 1)
|
|
(C2H5OH 1)
|
|
(CH2CH2OH 1)
|
|
(CH3CHOH 1)
|
|
(CH3CH2O 1)
|
|
(C3H4 1)
|
|
(C3H3 1)
|
|
(C3H5 1)
|
|
(C3H6 1)
|
|
(C3H8 1)
|
|
(I-C3H7 1)
|
|
(N-C3H7 1)
|
|
(C3H6OOH 1)
|
|
(OC3H5OOH 1)
|
|
(C4H10 1)
|
|
(PC4H9 1)
|
|
(SC4H9 1)
|
|
(C4H8 1)
|
|
(SC4H9O2 1)
|
|
(C4H8OOH1-3 1)
|
|
(NC4KET13 1)
|
|
(CHCHO 1)
|
|
)
|
|
;
|
|
}
|
|
}
|
|
un-named-reaction-240
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "I-C3H7 + O2 = C3H6 + HO2";
|
|
A 1.3e+08;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-241
|
|
{
|
|
type reversibleArrheniusTroeFallOffReaction;
|
|
reaction "N-C3H7 = C2H4 + CH3";
|
|
k0
|
|
{
|
|
A 5.49e+46;
|
|
beta -10;
|
|
Ta 18004.7;
|
|
}
|
|
kInf
|
|
{
|
|
A 1.23e+13;
|
|
beta -0.1;
|
|
Ta 15202.4;
|
|
}
|
|
F
|
|
{
|
|
alpha -1.17;
|
|
Tsss 251;
|
|
Ts 1e-15;
|
|
Tss 1185;
|
|
}
|
|
thirdBodyEfficiencies
|
|
{
|
|
coeffs
|
|
58
|
|
(
|
|
(N2 1)
|
|
(AR 1)
|
|
(HE 1)
|
|
(H 1)
|
|
(O2 1)
|
|
(OH 1)
|
|
(O 1)
|
|
(H2 1)
|
|
(H2O 1)
|
|
(HO2 1)
|
|
(H2O2 1)
|
|
(CO 1)
|
|
(CO2 1)
|
|
(HCO 1)
|
|
(CH3 1)
|
|
(CH4 1)
|
|
(CH2O 1)
|
|
(T-CH2 1)
|
|
(S-CH2 1)
|
|
(C2H4 1)
|
|
(CH3O 1)
|
|
(C2H5 1)
|
|
(C2H6 1)
|
|
(CH 1)
|
|
(C2H2 1)
|
|
(C2H4OOH 1)
|
|
(OC2H3OOH 1)
|
|
(C2H3 1)
|
|
(CH2CHO 1)
|
|
(C2H4O 1)
|
|
(HCCO 1)
|
|
(CH2CO 1)
|
|
(C2H 1)
|
|
(CH2OH 1)
|
|
(CH3OH 1)
|
|
(CH3CHO 1)
|
|
(CH3CO 1)
|
|
(C2H5OH 1)
|
|
(CH2CH2OH 1)
|
|
(CH3CHOH 1)
|
|
(CH3CH2O 1)
|
|
(C3H4 1)
|
|
(C3H3 1)
|
|
(C3H5 1)
|
|
(C3H6 1)
|
|
(C3H8 1)
|
|
(I-C3H7 1)
|
|
(N-C3H7 1)
|
|
(C3H6OOH 1)
|
|
(OC3H5OOH 1)
|
|
(C4H10 1)
|
|
(PC4H9 1)
|
|
(SC4H9 1)
|
|
(C4H8 1)
|
|
(SC4H9O2 1)
|
|
(C4H8OOH1-3 1)
|
|
(NC4KET13 1)
|
|
(CHCHO 1)
|
|
)
|
|
;
|
|
}
|
|
}
|
|
un-named-reaction-242
|
|
{
|
|
type reversibleArrheniusTroeFallOffReaction;
|
|
reaction "C3H6 + H = N-C3H7";
|
|
k0
|
|
{
|
|
A 6.26e+32;
|
|
beta -6.66;
|
|
Ta 3522.78;
|
|
}
|
|
kInf
|
|
{
|
|
A 1.33e+10;
|
|
beta 0;
|
|
Ta 1640.52;
|
|
}
|
|
F
|
|
{
|
|
alpha 1;
|
|
Tsss 1000;
|
|
Ts 1310;
|
|
Tss 48100;
|
|
}
|
|
thirdBodyEfficiencies
|
|
{
|
|
coeffs
|
|
58
|
|
(
|
|
(N2 1)
|
|
(AR 0.7)
|
|
(HE 1)
|
|
(H 1)
|
|
(O2 1)
|
|
(OH 1)
|
|
(O 1)
|
|
(H2 2)
|
|
(H2O 6)
|
|
(HO2 1)
|
|
(H2O2 1)
|
|
(CO 1.5)
|
|
(CO2 2)
|
|
(HCO 1)
|
|
(CH3 1)
|
|
(CH4 2)
|
|
(CH2O 1)
|
|
(T-CH2 1)
|
|
(S-CH2 1)
|
|
(C2H4 1)
|
|
(CH3O 1)
|
|
(C2H5 1)
|
|
(C2H6 3)
|
|
(CH 1)
|
|
(C2H2 1)
|
|
(C2H4OOH 1)
|
|
(OC2H3OOH 1)
|
|
(C2H3 1)
|
|
(CH2CHO 1)
|
|
(C2H4O 1)
|
|
(HCCO 1)
|
|
(CH2CO 1)
|
|
(C2H 1)
|
|
(CH2OH 1)
|
|
(CH3OH 1)
|
|
(CH3CHO 1)
|
|
(CH3CO 1)
|
|
(C2H5OH 1)
|
|
(CH2CH2OH 1)
|
|
(CH3CHOH 1)
|
|
(CH3CH2O 1)
|
|
(C3H4 1)
|
|
(C3H3 1)
|
|
(C3H5 1)
|
|
(C3H6 1)
|
|
(C3H8 1)
|
|
(I-C3H7 1)
|
|
(N-C3H7 1)
|
|
(C3H6OOH 1)
|
|
(OC3H5OOH 1)
|
|
(C4H10 1)
|
|
(PC4H9 1)
|
|
(SC4H9 1)
|
|
(C4H8 1)
|
|
(SC4H9O2 1)
|
|
(C4H8OOH1-3 1)
|
|
(NC4KET13 1)
|
|
(CHCHO 1)
|
|
)
|
|
;
|
|
}
|
|
}
|
|
un-named-reaction-243
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "N-C3H7 + O2 = C3H6 + HO2";
|
|
A 3.5e+13;
|
|
beta -1.6;
|
|
Ta 1761.27;
|
|
}
|
|
un-named-reaction-244
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "N-C3H7 + O2 = C3H6OOH";
|
|
A 2e+09;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-245
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C3H6OOH = C3H6 + HO2";
|
|
A 2.5e+35;
|
|
beta -8.3;
|
|
Ta 11070.8;
|
|
}
|
|
un-named-reaction-246
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C3H6OOH + O2 = OC3H5OOH + OH";
|
|
A 150000;
|
|
beta 0;
|
|
Ta -3522.54;
|
|
}
|
|
un-named-reaction-247
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "OC3H5OOH = CH2CHO + CH2O + OH";
|
|
A 1e+15;
|
|
beta 0;
|
|
Ta 21638.4;
|
|
}
|
|
un-named-reaction-248
|
|
{
|
|
type reversibleArrheniusTroeFallOffReaction;
|
|
reaction "C4H10 = 2C2H5";
|
|
k0
|
|
{
|
|
A 4.72e+15;
|
|
beta 0;
|
|
Ta 24949.7;
|
|
}
|
|
kInf
|
|
{
|
|
A 2.72e+15;
|
|
beta 0;
|
|
Ta 38048.4;
|
|
}
|
|
F
|
|
{
|
|
alpha 0.72;
|
|
Tsss 1500;
|
|
Ts 1e-10;
|
|
Tss 1e+10;
|
|
}
|
|
thirdBodyEfficiencies
|
|
{
|
|
coeffs
|
|
58
|
|
(
|
|
(N2 1)
|
|
(AR 1)
|
|
(HE 1)
|
|
(H 1)
|
|
(O2 1)
|
|
(OH 1)
|
|
(O 1)
|
|
(H2 1)
|
|
(H2O 1)
|
|
(HO2 1)
|
|
(H2O2 1)
|
|
(CO 1)
|
|
(CO2 1)
|
|
(HCO 1)
|
|
(CH3 1)
|
|
(CH4 1)
|
|
(CH2O 1)
|
|
(T-CH2 1)
|
|
(S-CH2 1)
|
|
(C2H4 1)
|
|
(CH3O 1)
|
|
(C2H5 1)
|
|
(C2H6 1)
|
|
(CH 1)
|
|
(C2H2 1)
|
|
(C2H4OOH 1)
|
|
(OC2H3OOH 1)
|
|
(C2H3 1)
|
|
(CH2CHO 1)
|
|
(C2H4O 1)
|
|
(HCCO 1)
|
|
(CH2CO 1)
|
|
(C2H 1)
|
|
(CH2OH 1)
|
|
(CH3OH 1)
|
|
(CH3CHO 1)
|
|
(CH3CO 1)
|
|
(C2H5OH 1)
|
|
(CH2CH2OH 1)
|
|
(CH3CHOH 1)
|
|
(CH3CH2O 1)
|
|
(C3H4 1)
|
|
(C3H3 1)
|
|
(C3H5 1)
|
|
(C3H6 1)
|
|
(C3H8 1)
|
|
(I-C3H7 1)
|
|
(N-C3H7 1)
|
|
(C3H6OOH 1)
|
|
(OC3H5OOH 1)
|
|
(C4H10 1)
|
|
(PC4H9 1)
|
|
(SC4H9 1)
|
|
(C4H8 1)
|
|
(SC4H9O2 1)
|
|
(C4H8OOH1-3 1)
|
|
(NC4KET13 1)
|
|
(CHCHO 1)
|
|
)
|
|
;
|
|
}
|
|
}
|
|
un-named-reaction-249
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C4H10 + O2 = HO2 + PC4H9";
|
|
A 6e+10;
|
|
beta 0;
|
|
Ta 26338.6;
|
|
}
|
|
un-named-reaction-250
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C4H10 + O2 = HO2 + SC4H9";
|
|
A 4e+10;
|
|
beta 0;
|
|
Ta 25060.3;
|
|
}
|
|
un-named-reaction-251
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C4H10 + HO2 = H2O2 + PC4H9";
|
|
A 0.0408;
|
|
beta 3.59;
|
|
Ta 8635.19;
|
|
}
|
|
un-named-reaction-252
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C4H10 + HO2 = H2O2 + SC4H9";
|
|
A 0.1264;
|
|
beta 3.37;
|
|
Ta 6904.12;
|
|
}
|
|
un-named-reaction-253
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C4H10 + O = OH + PC4H9";
|
|
A 1.13e+11;
|
|
beta 0;
|
|
Ta 3950.27;
|
|
}
|
|
un-named-reaction-254
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C4H10 + O = OH + SC4H9";
|
|
A 5.62e+10;
|
|
beta 0;
|
|
Ta 2616.74;
|
|
}
|
|
un-named-reaction-255
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C4H10 + OH = H2O + PC4H9";
|
|
A 1.054e+07;
|
|
beta 0.97;
|
|
Ta 798.126;
|
|
}
|
|
un-named-reaction-256
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C4H10 + OH = H2O + SC4H9";
|
|
A 93400;
|
|
beta 1.61;
|
|
Ta -17.5573;
|
|
}
|
|
un-named-reaction-257
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C4H10 + H = H2 + PC4H9";
|
|
A 2800;
|
|
beta 2.54;
|
|
Ta 3505.13;
|
|
}
|
|
un-named-reaction-258
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C4H10 + H = H2 + SC4H9";
|
|
A 1690;
|
|
beta 2.4;
|
|
Ta 2260.97;
|
|
}
|
|
un-named-reaction-259
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "PC4H9 = C2H4 + C2H5";
|
|
A 3.504e+12;
|
|
beta 0.463;
|
|
Ta 14829.8;
|
|
}
|
|
un-named-reaction-260
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "SC4H9 = C3H6 + CH3";
|
|
A 4.803e+10;
|
|
beta 1.044;
|
|
Ta 15272.7;
|
|
}
|
|
un-named-reaction-261
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C4H8 = C3H5 + CH3";
|
|
A 1e+16;
|
|
beta 0;
|
|
Ta 36683.1;
|
|
}
|
|
un-named-reaction-262
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C4H8 + H = C2H3 + C2H4 + H2";
|
|
A 660;
|
|
beta 2.54;
|
|
Ta 3403.71;
|
|
}
|
|
un-named-reaction-263
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "O2 + SC4H9 = SC4H9O2";
|
|
A 7.5e+09;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-264
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "SC4H9O2 = C4H8 + HO2";
|
|
A 5.075e+42;
|
|
beta -9.41;
|
|
Ta 20878.6;
|
|
}
|
|
un-named-reaction-265
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "O2 + PC4H9 = C4H8 + HO2";
|
|
A 0.000837;
|
|
beta 3.59;
|
|
Ta 6038.63;
|
|
}
|
|
un-named-reaction-266
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "O2 + PC4H9 = C4H8OOH1-3";
|
|
A 2e+09;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-267
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C4H8OOH1-3 = C4H8 + HO2";
|
|
A 2e+12;
|
|
beta 0;
|
|
Ta 12077.3;
|
|
}
|
|
un-named-reaction-268
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C4H8OOH1-3 + O2 = NC4KET13 + OH";
|
|
A 0.0035;
|
|
beta 2.234;
|
|
Ta -8333.32;
|
|
}
|
|
un-named-reaction-269
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "NC4KET13 = CO2 + N-C3H7 + OH";
|
|
A 3e+16;
|
|
beta 0;
|
|
Ta 20883.6;
|
|
}
|
|
}
|