2012 lines
36 KiB
Text
2012 lines
36 KiB
Text
species
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55
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(
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C7H16
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O2
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N2
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CO2
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H2O
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H
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H2
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O
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OH
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CO
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HO2
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H2O2
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CH
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HCO
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CH2OH
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Z-CH2
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C2H2
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CH3
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C2H4
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X-CH2
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CH2O
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CH4
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CH3O
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C2H6
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HCCO
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C2H3
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C2H5
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C3H4
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C3H5
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C3H6
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N-C3H7
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X-C4H8
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P-C4H9
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X-C5H11
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C6H11
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X-C6H12
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X-C7H15
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Y-C7H15
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XC7H15O2
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XHEOOH-2
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YOO7OOH1
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X-2HEOOH
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OC7OOH
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X-2HEPOO
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NH3
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HCN
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NCO
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NH
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HNCO
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N2O
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NO2
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NH2
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CN
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HNO
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N2H
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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 "O2 + H = OH + O";
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A 2e+11;
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beta 0;
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Ta 8454.67;
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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 = OH + H";
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A 50.6;
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beta 2.67;
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Ta 3162.98;
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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 = H2O + H";
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A 100000;
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beta 1.6;
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Ta 1659.67;
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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 "2OH = H2O + O";
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A 1.5e+06;
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beta 1.14;
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Ta 50.5103;
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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 1.8e+12;
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beta -1;
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Ta 0;
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coeffs
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55
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(
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(C7H16 3)
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(O2 0.4)
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(N2 0.4)
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(CO2 1)
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(H2O 6.5)
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(H 1)
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(H2 1)
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(O 1)
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(OH 1)
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(CO 0.75)
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(HO2 1)
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(H2O2 1)
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(CH 1)
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(HCO 1)
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(CH2OH 1)
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(Z-CH2 1)
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(C2H2 1)
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(CH3 1)
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(C2H4 1)
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(X-CH2 1)
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(CH2O 1)
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(CH4 3)
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(CH3O 1)
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(C2H6 1)
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(HCCO 1)
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(C2H3 1)
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(C2H5 1)
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(C3H4 1)
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(C3H5 1)
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(C3H6 1)
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(N-C3H7 1)
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(X-C4H8 1)
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(P-C4H9 1)
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(X-C5H11 1)
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(C6H11 1)
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(X-C6H12 1)
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(X-C7H15 1)
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(Y-C7H15 1)
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(XC7H15O2 1)
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(XHEOOH-2 1)
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(YOO7OOH1 1)
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(X-2HEOOH 1)
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(OC7OOH 1)
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(X-2HEPOO 1)
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(NH3 1)
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(HCN 1)
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(NCO 1)
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(NH 1)
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(HNCO 1)
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(N2O 1)
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(NO2 1)
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(NH2 1)
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(CN 1)
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(HNO 1)
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(N2H 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 "2O = O2";
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A 2.9e+11;
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beta -1;
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Ta 0;
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coeffs
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55
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(
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(C7H16 3)
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(O2 0.4)
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(N2 0.4)
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(CO2 1)
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(H2O 6.5)
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(H 1)
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(H2 1)
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(O 1)
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(OH 1)
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(CO 0.75)
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(HO2 1)
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(H2O2 1)
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(CH 1)
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(HCO 1)
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(CH2OH 1)
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(Z-CH2 1)
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(C2H2 1)
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(CH3 1)
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(C2H4 1)
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(X-CH2 1)
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(CH2O 1)
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(CH4 3)
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(CH3O 1)
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(C2H6 1)
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(HCCO 1)
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(C2H3 1)
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(C2H5 1)
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(C3H4 1)
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(C3H5 1)
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(C3H6 1)
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(N-C3H7 1)
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(X-C4H8 1)
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(P-C4H9 1)
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(X-C5H11 1)
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(C6H11 1)
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(X-C6H12 1)
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(X-C7H15 1)
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(Y-C7H15 1)
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(XC7H15O2 1)
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(XHEOOH-2 1)
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(YOO7OOH1 1)
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(X-2HEOOH 1)
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(OC7OOH 1)
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(X-2HEPOO 1)
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(NH3 1)
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(HCN 1)
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(NCO 1)
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(NH 1)
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(HNCO 1)
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(N2O 1)
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(NO2 1)
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(NH2 1)
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(CN 1)
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(HNO 1)
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(N2H 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 "H + OH = H2O";
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A 2.2e+16;
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beta -2;
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Ta 0;
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coeffs
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55
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(
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(C7H16 3)
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(O2 0.4)
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(N2 0.4)
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(CO2 1)
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(H2O 6.5)
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(H 1)
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(H2 1)
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(O 1)
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(OH 1)
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(CO 0.75)
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(HO2 1)
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(H2O2 1)
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(CH 1)
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(HCO 1)
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(CH2OH 1)
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(Z-CH2 1)
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(C2H2 1)
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(CH3 1)
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(C2H4 1)
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(X-CH2 1)
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(CH2O 1)
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(CH4 3)
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(CH3O 1)
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(C2H6 1)
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(HCCO 1)
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(C2H3 1)
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(C2H5 1)
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(C3H4 1)
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(C3H5 1)
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(C3H6 1)
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(N-C3H7 1)
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(X-C4H8 1)
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(P-C4H9 1)
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(X-C5H11 1)
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(C6H11 1)
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(X-C6H12 1)
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(X-C7H15 1)
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(Y-C7H15 1)
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(XC7H15O2 1)
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(XHEOOH-2 1)
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(YOO7OOH1 1)
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(X-2HEOOH 1)
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(OC7OOH 1)
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(X-2HEPOO 1)
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(NH3 1)
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(HCN 1)
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(NCO 1)
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(NH 1)
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(HNCO 1)
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(N2O 1)
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(NO2 1)
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(NH2 1)
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(CN 1)
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(HNO 1)
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(N2H 1)
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)
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;
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}
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un-named-reaction-7
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{
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type reversiblethirdBodyArrheniusReaction;
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reaction "H + O2 = HO2";
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A 2.3e+12;
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beta -0.8;
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Ta 0;
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coeffs
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55
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(
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(C7H16 3)
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(O2 0.4)
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(N2 0.4)
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(CO2 1)
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(H2O 6.5)
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(H 1)
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(H2 1)
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(O 1)
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(OH 1)
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(CO 0.75)
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(HO2 1)
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(H2O2 1)
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(CH 1)
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(HCO 1)
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(CH2OH 1)
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(Z-CH2 1)
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(C2H2 1)
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(CH3 1)
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(C2H4 1)
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(X-CH2 1)
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(CH2O 1)
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(CH4 3)
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(CH3O 1)
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(C2H6 1)
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(HCCO 1)
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(C2H3 1)
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(C2H5 1)
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(C3H4 1)
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(C3H5 1)
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(C3H6 1)
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(N-C3H7 1)
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(X-C4H8 1)
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(P-C4H9 1)
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(X-C5H11 1)
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(C6H11 1)
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(X-C6H12 1)
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(X-C7H15 1)
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(Y-C7H15 1)
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(XC7H15O2 1)
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(XHEOOH-2 1)
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(YOO7OOH1 1)
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(X-2HEOOH 1)
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(OC7OOH 1)
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(X-2HEPOO 1)
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(NH3 1)
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(HCN 1)
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(NCO 1)
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(NH 1)
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(HNCO 1)
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(N2O 1)
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(NO2 1)
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(NH2 1)
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(CN 1)
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(HNO 1)
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(N2H 1)
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)
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;
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}
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un-named-reaction-8
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{
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type reversibleArrheniusReaction;
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reaction "HO2 + H = 2OH";
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A 1.5e+11;
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beta 0;
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Ta 505.113;
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}
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un-named-reaction-9
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{
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type reversibleArrheniusReaction;
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reaction "HO2 + H = H2 + O2";
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A 2.5e+10;
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beta 0;
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Ta 348.772;
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}
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un-named-reaction-10
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{
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type reversibleArrheniusReaction;
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reaction "HO2 + H = H2O + O";
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A 3e+10;
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beta 0;
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Ta 865.912;
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}
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un-named-reaction-11
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{
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type reversibleArrheniusReaction;
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reaction "HO2 + O = OH + O2";
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A 1.8e+10;
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beta 0;
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Ta -204.452;
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}
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un-named-reaction-12
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{
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type reversibleArrheniusReaction;
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reaction "HO2 + OH = H2O + O2";
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A 6e+10;
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beta 0;
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Ta 0;
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}
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un-named-reaction-13
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{
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type reversibleArrheniusReaction;
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reaction "2HO2 = H2O2 + O2";
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A 2.5e+08;
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beta 0;
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Ta -625.381;
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}
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un-named-reaction-14
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{
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type reversiblethirdBodyArrheniusReaction;
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reaction "2OH = H2O2";
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A 3.25e+16;
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beta -2;
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Ta 0;
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coeffs
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55
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(
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(C7H16 3)
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(O2 0.4)
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(N2 0.4)
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(CO2 1)
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(H2O 6.5)
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(H 1)
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(H2 1)
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(O 1)
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(OH 1)
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(CO 0.75)
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(HO2 1)
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(H2O2 1)
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(CH 1)
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(HCO 1)
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(CH2OH 1)
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(Z-CH2 1)
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(C2H2 1)
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(CH3 1)
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(C2H4 1)
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(X-CH2 1)
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(CH2O 1)
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(CH4 3)
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(CH3O 1)
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(C2H6 1)
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(HCCO 1)
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(C2H3 1)
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(C2H5 1)
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(C3H4 1)
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(C3H5 1)
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(C3H6 1)
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(N-C3H7 1)
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(X-C4H8 1)
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(P-C4H9 1)
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(X-C5H11 1)
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(C6H11 1)
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(X-C6H12 1)
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(X-C7H15 1)
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(Y-C7H15 1)
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(XC7H15O2 1)
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(XHEOOH-2 1)
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(YOO7OOH1 1)
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(X-2HEOOH 1)
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(OC7OOH 1)
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(X-2HEPOO 1)
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(NH3 1)
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(HCN 1)
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(NCO 1)
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(NH 1)
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(HNCO 1)
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(N2O 1)
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(NO2 1)
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(NH2 1)
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(CN 1)
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(HNO 1)
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(N2H 1)
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)
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;
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}
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un-named-reaction-15
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{
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type reversibleArrheniusReaction;
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reaction "H2O2 + OH = H2O + HO2";
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A 5.4e+09;
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beta 0;
|
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Ta 505.113;
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}
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un-named-reaction-16
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{
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type reversibleArrheniusReaction;
|
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reaction "CO + OH = CO2 + H";
|
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A 6000;
|
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beta 1.5;
|
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Ta -372.824;
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}
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un-named-reaction-17
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{
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type reversibleArrheniusReaction;
|
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reaction "CO + HO2 = CO2 + OH";
|
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A 1.5e+11;
|
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beta 0;
|
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Ta 11870.2;
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}
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un-named-reaction-18
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{
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type reversiblethirdBodyArrheniusReaction;
|
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reaction "CO + O = CO2";
|
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A 7.1e+07;
|
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beta 0;
|
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Ta -2285.05;
|
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coeffs
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55
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|
(
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(C7H16 3)
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(O2 0.4)
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(N2 0.4)
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(CO2 1)
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(H2O 6.5)
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(H 1)
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(H2 1)
|
|
(O 1)
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|
(OH 1)
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(CO 0.75)
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(HO2 1)
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(H2O2 1)
|
|
(CH 1)
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(HCO 1)
|
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(CH2OH 1)
|
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(Z-CH2 1)
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(C2H2 1)
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(CH3 1)
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(C2H4 1)
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(X-CH2 1)
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(CH2O 1)
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(CH4 3)
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(CH3O 1)
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(C2H6 1)
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(HCCO 1)
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(C2H3 1)
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(C2H5 1)
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(C3H4 1)
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(C3H5 1)
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(C3H6 1)
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(N-C3H7 1)
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(X-C4H8 1)
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(P-C4H9 1)
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(X-C5H11 1)
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(C6H11 1)
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(X-C6H12 1)
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(X-C7H15 1)
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(Y-C7H15 1)
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(XC7H15O2 1)
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(XHEOOH-2 1)
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(YOO7OOH1 1)
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(X-2HEOOH 1)
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(OC7OOH 1)
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(X-2HEPOO 1)
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(NH3 1)
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(HCN 1)
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(NCO 1)
|
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(NH 1)
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(HNCO 1)
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(N2O 1)
|
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(NO2 1)
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(NH2 1)
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(CN 1)
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(HNO 1)
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(N2H 1)
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)
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;
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}
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un-named-reaction-19
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{
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type irreversibleArrheniusReaction;
|
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reaction "CH + O2 = HCO + O";
|
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A 6e+10;
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beta 0;
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Ta 0;
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}
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un-named-reaction-20
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{
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type irreversibleArrheniusReaction;
|
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reaction "CH + CO2 = HCO + CO";
|
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A 3.4e+09;
|
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beta 0;
|
|
Ta 348.772;
|
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}
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un-named-reaction-21
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{
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type reversibleArrheniusReaction;
|
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reaction "CH + H2O = CH2OH";
|
|
A 5.7e+09;
|
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beta 0;
|
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Ta -384.851;
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}
|
|
un-named-reaction-22
|
|
{
|
|
type reversiblethirdBodyArrheniusReaction;
|
|
reaction "HCO = CO + H";
|
|
A 1.566e+11;
|
|
beta 0;
|
|
Ta 7929.11;
|
|
coeffs
|
|
55
|
|
(
|
|
(C7H16 3)
|
|
(O2 0.4)
|
|
(N2 0.4)
|
|
(CO2 1)
|
|
(H2O 6.5)
|
|
(H 1)
|
|
(H2 1)
|
|
(O 1)
|
|
(OH 1)
|
|
(CO 0.75)
|
|
(HO2 1)
|
|
(H2O2 1)
|
|
(CH 1)
|
|
(HCO 1)
|
|
(CH2OH 1)
|
|
(Z-CH2 1)
|
|
(C2H2 1)
|
|
(CH3 1)
|
|
(C2H4 1)
|
|
(X-CH2 1)
|
|
(CH2O 1)
|
|
(CH4 3)
|
|
(CH3O 1)
|
|
(C2H6 1)
|
|
(HCCO 1)
|
|
(C2H3 1)
|
|
(C2H5 1)
|
|
(C3H4 1)
|
|
(C3H5 1)
|
|
(C3H6 1)
|
|
(N-C3H7 1)
|
|
(X-C4H8 1)
|
|
(P-C4H9 1)
|
|
(X-C5H11 1)
|
|
(C6H11 1)
|
|
(X-C6H12 1)
|
|
(X-C7H15 1)
|
|
(Y-C7H15 1)
|
|
(XC7H15O2 1)
|
|
(XHEOOH-2 1)
|
|
(YOO7OOH1 1)
|
|
(X-2HEOOH 1)
|
|
(OC7OOH 1)
|
|
(X-2HEPOO 1)
|
|
(NH3 1)
|
|
(HCN 1)
|
|
(NCO 1)
|
|
(NH 1)
|
|
(HNCO 1)
|
|
(N2O 1)
|
|
(NO2 1)
|
|
(NH2 1)
|
|
(CN 1)
|
|
(HNO 1)
|
|
(N2H 1)
|
|
)
|
|
;
|
|
}
|
|
un-named-reaction-23
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "HCO + O2 = CO + HO2";
|
|
A 3e+09;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-24
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "Z-CH2 + H = CH + H2";
|
|
A 6e+09;
|
|
beta 0;
|
|
Ta -901.99;
|
|
}
|
|
un-named-reaction-25
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "2Z-CH2 = C2H2 + H2";
|
|
A 1.2e+10;
|
|
beta 0;
|
|
Ta 408.903;
|
|
}
|
|
un-named-reaction-26
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "Z-CH2 + CH3 = C2H4 + H";
|
|
A 4.2e+10;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-27
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "Z-CH2 + O2 = CO + OH + H";
|
|
A 1.3e+10;
|
|
beta 0;
|
|
Ta 745.649;
|
|
}
|
|
un-named-reaction-28
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "Z-CH2 + O2 = CO2 + H2";
|
|
A 1.2e+10;
|
|
beta 0;
|
|
Ta 745.649;
|
|
}
|
|
un-named-reaction-29
|
|
{
|
|
type reversiblethirdBodyArrheniusReaction;
|
|
reaction "X-CH2 = Z-CH2";
|
|
A 1.2e+10;
|
|
beta 0;
|
|
Ta 0;
|
|
coeffs
|
|
55
|
|
(
|
|
(C7H16 3)
|
|
(O2 0.4)
|
|
(N2 0.4)
|
|
(CO2 1)
|
|
(H2O 6.5)
|
|
(H 1)
|
|
(H2 1)
|
|
(O 1)
|
|
(OH 1)
|
|
(CO 0.75)
|
|
(HO2 1)
|
|
(H2O2 1)
|
|
(CH 1)
|
|
(HCO 1)
|
|
(CH2OH 1)
|
|
(Z-CH2 1)
|
|
(C2H2 1)
|
|
(CH3 1)
|
|
(C2H4 1)
|
|
(X-CH2 1)
|
|
(CH2O 1)
|
|
(CH4 3)
|
|
(CH3O 1)
|
|
(C2H6 1)
|
|
(HCCO 1)
|
|
(C2H3 1)
|
|
(C2H5 1)
|
|
(C3H4 1)
|
|
(C3H5 1)
|
|
(C3H6 1)
|
|
(N-C3H7 1)
|
|
(X-C4H8 1)
|
|
(P-C4H9 1)
|
|
(X-C5H11 1)
|
|
(C6H11 1)
|
|
(X-C6H12 1)
|
|
(X-C7H15 1)
|
|
(Y-C7H15 1)
|
|
(XC7H15O2 1)
|
|
(XHEOOH-2 1)
|
|
(YOO7OOH1 1)
|
|
(X-2HEOOH 1)
|
|
(OC7OOH 1)
|
|
(X-2HEPOO 1)
|
|
(NH3 1)
|
|
(HCN 1)
|
|
(NCO 1)
|
|
(NH 1)
|
|
(HNCO 1)
|
|
(N2O 1)
|
|
(NO2 1)
|
|
(NH2 1)
|
|
(CN 1)
|
|
(HNO 1)
|
|
(N2H 1)
|
|
)
|
|
;
|
|
}
|
|
un-named-reaction-30
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "X-CH2 + O2 = CO + OH + H";
|
|
A 3.1e+10;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-31
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "X-CH2 + H2 = CH3 + H";
|
|
A 7.2e+10;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-32
|
|
{
|
|
type reversiblethirdBodyArrheniusReaction;
|
|
reaction "CH2O = HCO + H";
|
|
A 5e+13;
|
|
beta 0;
|
|
Ta 38485;
|
|
coeffs
|
|
55
|
|
(
|
|
(C7H16 3)
|
|
(O2 0.4)
|
|
(N2 0.4)
|
|
(CO2 1)
|
|
(H2O 6.5)
|
|
(H 1)
|
|
(H2 1)
|
|
(O 1)
|
|
(OH 1)
|
|
(CO 0.75)
|
|
(HO2 1)
|
|
(H2O2 1)
|
|
(CH 1)
|
|
(HCO 1)
|
|
(CH2OH 1)
|
|
(Z-CH2 1)
|
|
(C2H2 1)
|
|
(CH3 1)
|
|
(C2H4 1)
|
|
(X-CH2 1)
|
|
(CH2O 1)
|
|
(CH4 3)
|
|
(CH3O 1)
|
|
(C2H6 1)
|
|
(HCCO 1)
|
|
(C2H3 1)
|
|
(C2H5 1)
|
|
(C3H4 1)
|
|
(C3H5 1)
|
|
(C3H6 1)
|
|
(N-C3H7 1)
|
|
(X-C4H8 1)
|
|
(P-C4H9 1)
|
|
(X-C5H11 1)
|
|
(C6H11 1)
|
|
(X-C6H12 1)
|
|
(X-C7H15 1)
|
|
(Y-C7H15 1)
|
|
(XC7H15O2 1)
|
|
(XHEOOH-2 1)
|
|
(YOO7OOH1 1)
|
|
(X-2HEOOH 1)
|
|
(OC7OOH 1)
|
|
(X-2HEPOO 1)
|
|
(NH3 1)
|
|
(HCN 1)
|
|
(NCO 1)
|
|
(NH 1)
|
|
(HNCO 1)
|
|
(N2O 1)
|
|
(NO2 1)
|
|
(NH2 1)
|
|
(CN 1)
|
|
(HNO 1)
|
|
(N2H 1)
|
|
)
|
|
;
|
|
}
|
|
un-named-reaction-33
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH2O + H = HCO + H2";
|
|
A 2.3e+07;
|
|
beta 1.05;
|
|
Ta 1647.64;
|
|
}
|
|
un-named-reaction-34
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH2O + O = HCO + OH";
|
|
A 4.15e+08;
|
|
beta 0.57;
|
|
Ta 1395.08;
|
|
}
|
|
un-named-reaction-35
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH2O + OH = HCO + H2O";
|
|
A 3.4e+06;
|
|
beta 1.2;
|
|
Ta -228.504;
|
|
}
|
|
un-named-reaction-36
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH2O + HO2 = HCO + H2O2";
|
|
A 3e+09;
|
|
beta 0;
|
|
Ta 6578.53;
|
|
}
|
|
un-named-reaction-37
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH3 + O = CH2O + H";
|
|
A 8.43e+10;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-38
|
|
{
|
|
type reversibleArrheniusTroeFallOffReaction;
|
|
reaction "CH3 + H = CH4";
|
|
k0
|
|
{
|
|
A 6.257e+17;
|
|
beta -1.8;
|
|
Ta 0;
|
|
}
|
|
kInf
|
|
{
|
|
A 2.108e+11;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
F
|
|
{
|
|
alpha 0.577;
|
|
Tsss 1;
|
|
Ts 2370;
|
|
Tss 100000;
|
|
}
|
|
thirdBodyEfficiencies
|
|
{
|
|
coeffs
|
|
55
|
|
(
|
|
(C7H16 1)
|
|
(O2 1)
|
|
(N2 1)
|
|
(CO2 1)
|
|
(H2O 1)
|
|
(H 1)
|
|
(H2 1)
|
|
(O 1)
|
|
(OH 1)
|
|
(CO 1)
|
|
(HO2 1)
|
|
(H2O2 1)
|
|
(CH 1)
|
|
(HCO 1)
|
|
(CH2OH 1)
|
|
(Z-CH2 1)
|
|
(C2H2 1)
|
|
(CH3 1)
|
|
(C2H4 1)
|
|
(X-CH2 1)
|
|
(CH2O 1)
|
|
(CH4 1)
|
|
(CH3O 1)
|
|
(C2H6 1)
|
|
(HCCO 1)
|
|
(C2H3 1)
|
|
(C2H5 1)
|
|
(C3H4 1)
|
|
(C3H5 1)
|
|
(C3H6 1)
|
|
(N-C3H7 1)
|
|
(X-C4H8 1)
|
|
(P-C4H9 1)
|
|
(X-C5H11 1)
|
|
(C6H11 1)
|
|
(X-C6H12 1)
|
|
(X-C7H15 1)
|
|
(Y-C7H15 1)
|
|
(XC7H15O2 1)
|
|
(XHEOOH-2 1)
|
|
(YOO7OOH1 1)
|
|
(X-2HEOOH 1)
|
|
(OC7OOH 1)
|
|
(X-2HEPOO 1)
|
|
(NH3 1)
|
|
(HCN 1)
|
|
(NCO 1)
|
|
(NH 1)
|
|
(HNCO 1)
|
|
(N2O 1)
|
|
(NO2 1)
|
|
(NH2 1)
|
|
(CN 1)
|
|
(HNO 1)
|
|
(N2H 1)
|
|
)
|
|
;
|
|
}
|
|
}
|
|
un-named-reaction-39
|
|
{
|
|
type irreversibleArrheniusReaction;
|
|
reaction "CH3 + OH = CH3O + H";
|
|
A 2.26e+11;
|
|
beta 0;
|
|
Ta 7793.21;
|
|
}
|
|
un-named-reaction-40
|
|
{
|
|
type irreversibleArrheniusReaction;
|
|
reaction "CH3 + O2 = CH2O + OH";
|
|
A 3.3e+08;
|
|
beta 0;
|
|
Ta 4497.93;
|
|
}
|
|
un-named-reaction-41
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH3 + HO2 = CH3O + OH";
|
|
A 1.8e+10;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-42
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH3 + HO2 = CH4 + O2";
|
|
A 3.6e+09;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-43
|
|
{
|
|
type irreversibleArrheniusReaction;
|
|
reaction "2CH3 = C2H4 + H2";
|
|
A 1e+13;
|
|
beta 0;
|
|
Ta 16115.6;
|
|
}
|
|
un-named-reaction-44
|
|
{
|
|
type reversibleArrheniusTroeFallOffReaction;
|
|
reaction "2CH3 = C2H6";
|
|
k0
|
|
{
|
|
A 1.272e+35;
|
|
beta -7;
|
|
Ta 1390.27;
|
|
}
|
|
kInf
|
|
{
|
|
A 1.813e+10;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
F
|
|
{
|
|
alpha 0.62;
|
|
Tsss 73;
|
|
Ts 1180;
|
|
Tss 100000;
|
|
}
|
|
thirdBodyEfficiencies
|
|
{
|
|
coeffs
|
|
55
|
|
(
|
|
(C7H16 1)
|
|
(O2 1)
|
|
(N2 1)
|
|
(CO2 1)
|
|
(H2O 1)
|
|
(H 1)
|
|
(H2 1)
|
|
(O 1)
|
|
(OH 1)
|
|
(CO 1)
|
|
(HO2 1)
|
|
(H2O2 1)
|
|
(CH 1)
|
|
(HCO 1)
|
|
(CH2OH 1)
|
|
(Z-CH2 1)
|
|
(C2H2 1)
|
|
(CH3 1)
|
|
(C2H4 1)
|
|
(X-CH2 1)
|
|
(CH2O 1)
|
|
(CH4 1)
|
|
(CH3O 1)
|
|
(C2H6 1)
|
|
(HCCO 1)
|
|
(C2H3 1)
|
|
(C2H5 1)
|
|
(C3H4 1)
|
|
(C3H5 1)
|
|
(C3H6 1)
|
|
(N-C3H7 1)
|
|
(X-C4H8 1)
|
|
(P-C4H9 1)
|
|
(X-C5H11 1)
|
|
(C6H11 1)
|
|
(X-C6H12 1)
|
|
(X-C7H15 1)
|
|
(Y-C7H15 1)
|
|
(XC7H15O2 1)
|
|
(XHEOOH-2 1)
|
|
(YOO7OOH1 1)
|
|
(X-2HEOOH 1)
|
|
(OC7OOH 1)
|
|
(X-2HEPOO 1)
|
|
(NH3 1)
|
|
(HCN 1)
|
|
(NCO 1)
|
|
(NH 1)
|
|
(HNCO 1)
|
|
(N2O 1)
|
|
(NO2 1)
|
|
(NH2 1)
|
|
(CN 1)
|
|
(HNO 1)
|
|
(N2H 1)
|
|
)
|
|
;
|
|
}
|
|
}
|
|
un-named-reaction-45
|
|
{
|
|
type reversiblethirdBodyArrheniusReaction;
|
|
reaction "CH3O = CH2O + H";
|
|
A 5e+10;
|
|
beta 0;
|
|
Ta 12627.9;
|
|
coeffs
|
|
55
|
|
(
|
|
(C7H16 3)
|
|
(O2 0.4)
|
|
(N2 0.4)
|
|
(CO2 1)
|
|
(H2O 6.5)
|
|
(H 1)
|
|
(H2 1)
|
|
(O 1)
|
|
(OH 1)
|
|
(CO 0.75)
|
|
(HO2 1)
|
|
(H2O2 1)
|
|
(CH 1)
|
|
(HCO 1)
|
|
(CH2OH 1)
|
|
(Z-CH2 1)
|
|
(C2H2 1)
|
|
(CH3 1)
|
|
(C2H4 1)
|
|
(X-CH2 1)
|
|
(CH2O 1)
|
|
(CH4 3)
|
|
(CH3O 1)
|
|
(C2H6 1)
|
|
(HCCO 1)
|
|
(C2H3 1)
|
|
(C2H5 1)
|
|
(C3H4 1)
|
|
(C3H5 1)
|
|
(C3H6 1)
|
|
(N-C3H7 1)
|
|
(X-C4H8 1)
|
|
(P-C4H9 1)
|
|
(X-C5H11 1)
|
|
(C6H11 1)
|
|
(X-C6H12 1)
|
|
(X-C7H15 1)
|
|
(Y-C7H15 1)
|
|
(XC7H15O2 1)
|
|
(XHEOOH-2 1)
|
|
(YOO7OOH1 1)
|
|
(X-2HEOOH 1)
|
|
(OC7OOH 1)
|
|
(X-2HEPOO 1)
|
|
(NH3 1)
|
|
(HCN 1)
|
|
(NCO 1)
|
|
(NH 1)
|
|
(HNCO 1)
|
|
(N2O 1)
|
|
(NO2 1)
|
|
(NH2 1)
|
|
(CN 1)
|
|
(HNO 1)
|
|
(N2H 1)
|
|
)
|
|
;
|
|
}
|
|
un-named-reaction-46
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH3O + H = CH2O + H2";
|
|
A 1.8e+10;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-47
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH3O + O2 = CH2O + HO2";
|
|
A 4e+07;
|
|
beta 0;
|
|
Ta 1070.36;
|
|
}
|
|
un-named-reaction-48
|
|
{
|
|
type reversiblethirdBodyArrheniusReaction;
|
|
reaction "CH2OH = CH2O + H";
|
|
A 5e+10;
|
|
beta 0;
|
|
Ta 12627.9;
|
|
coeffs
|
|
55
|
|
(
|
|
(C7H16 3)
|
|
(O2 0.4)
|
|
(N2 0.4)
|
|
(CO2 1)
|
|
(H2O 6.5)
|
|
(H 1)
|
|
(H2 1)
|
|
(O 1)
|
|
(OH 1)
|
|
(CO 0.75)
|
|
(HO2 1)
|
|
(H2O2 1)
|
|
(CH 1)
|
|
(HCO 1)
|
|
(CH2OH 1)
|
|
(Z-CH2 1)
|
|
(C2H2 1)
|
|
(CH3 1)
|
|
(C2H4 1)
|
|
(X-CH2 1)
|
|
(CH2O 1)
|
|
(CH4 3)
|
|
(CH3O 1)
|
|
(C2H6 1)
|
|
(HCCO 1)
|
|
(C2H3 1)
|
|
(C2H5 1)
|
|
(C3H4 1)
|
|
(C3H5 1)
|
|
(C3H6 1)
|
|
(N-C3H7 1)
|
|
(X-C4H8 1)
|
|
(P-C4H9 1)
|
|
(X-C5H11 1)
|
|
(C6H11 1)
|
|
(X-C6H12 1)
|
|
(X-C7H15 1)
|
|
(Y-C7H15 1)
|
|
(XC7H15O2 1)
|
|
(XHEOOH-2 1)
|
|
(YOO7OOH1 1)
|
|
(X-2HEOOH 1)
|
|
(OC7OOH 1)
|
|
(X-2HEPOO 1)
|
|
(NH3 1)
|
|
(HCN 1)
|
|
(NCO 1)
|
|
(NH 1)
|
|
(HNCO 1)
|
|
(N2O 1)
|
|
(NO2 1)
|
|
(NH2 1)
|
|
(CN 1)
|
|
(HNO 1)
|
|
(N2H 1)
|
|
)
|
|
;
|
|
}
|
|
un-named-reaction-49
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH2OH + H = CH2O + H2";
|
|
A 3e+10;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-50
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH2OH + O2 = CH2O + HO2";
|
|
A 1e+10;
|
|
beta 0;
|
|
Ta 3607.97;
|
|
}
|
|
un-named-reaction-51
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH4 + H = H2 + CH3";
|
|
A 13;
|
|
beta 3;
|
|
Ta 4040.92;
|
|
}
|
|
un-named-reaction-52
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "CH4 + OH = H2O + CH3";
|
|
A 16000;
|
|
beta 1.83;
|
|
Ta 1395.08;
|
|
}
|
|
un-named-reaction-53
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "HCCO + H = Z-CH2 + CO";
|
|
A 1.5e+11;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-54
|
|
{
|
|
type irreversibleArrheniusReaction;
|
|
reaction "HCCO + O = 2CO + H";
|
|
A 9.6e+10;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-55
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C2H2 + O2 = HCCO + OH";
|
|
A 200000;
|
|
beta 1.5;
|
|
Ta 15153.5;
|
|
}
|
|
un-named-reaction-56
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C2H2 + O = Z-CH2 + CO";
|
|
A 17.2;
|
|
beta 2.8;
|
|
Ta 252.557;
|
|
}
|
|
un-named-reaction-57
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C2H2 + O = HCCO + H";
|
|
A 17.2;
|
|
beta 2.8;
|
|
Ta 252.557;
|
|
}
|
|
un-named-reaction-58
|
|
{
|
|
type reversibleArrheniusTroeFallOffReaction;
|
|
reaction "C2H3 = C2H2 + H";
|
|
k0
|
|
{
|
|
A 1.187e+39;
|
|
beta -7.5;
|
|
Ta 22898.6;
|
|
}
|
|
kInf
|
|
{
|
|
A 2e+14;
|
|
beta 0;
|
|
Ta 19999;
|
|
}
|
|
F
|
|
{
|
|
alpha 0;
|
|
Tsss 1;
|
|
Ts 1;
|
|
Tss 0;
|
|
}
|
|
thirdBodyEfficiencies
|
|
{
|
|
coeffs
|
|
55
|
|
(
|
|
(C7H16 1)
|
|
(O2 1)
|
|
(N2 1)
|
|
(CO2 1)
|
|
(H2O 1)
|
|
(H 1)
|
|
(H2 1)
|
|
(O 1)
|
|
(OH 1)
|
|
(CO 1)
|
|
(HO2 1)
|
|
(H2O2 1)
|
|
(CH 1)
|
|
(HCO 1)
|
|
(CH2OH 1)
|
|
(Z-CH2 1)
|
|
(C2H2 1)
|
|
(CH3 1)
|
|
(C2H4 1)
|
|
(X-CH2 1)
|
|
(CH2O 1)
|
|
(CH4 1)
|
|
(CH3O 1)
|
|
(C2H6 1)
|
|
(HCCO 1)
|
|
(C2H3 1)
|
|
(C2H5 1)
|
|
(C3H4 1)
|
|
(C3H5 1)
|
|
(C3H6 1)
|
|
(N-C3H7 1)
|
|
(X-C4H8 1)
|
|
(P-C4H9 1)
|
|
(X-C5H11 1)
|
|
(C6H11 1)
|
|
(X-C6H12 1)
|
|
(X-C7H15 1)
|
|
(Y-C7H15 1)
|
|
(XC7H15O2 1)
|
|
(XHEOOH-2 1)
|
|
(YOO7OOH1 1)
|
|
(X-2HEOOH 1)
|
|
(OC7OOH 1)
|
|
(X-2HEPOO 1)
|
|
(NH3 1)
|
|
(HCN 1)
|
|
(NCO 1)
|
|
(NH 1)
|
|
(HNCO 1)
|
|
(N2O 1)
|
|
(NO2 1)
|
|
(NH2 1)
|
|
(CN 1)
|
|
(HNO 1)
|
|
(N2H 1)
|
|
)
|
|
;
|
|
}
|
|
}
|
|
un-named-reaction-59
|
|
{
|
|
type irreversibleArrheniusReaction;
|
|
reaction "C2H3 + O2 = CH2O + HCO";
|
|
A 5.42e+09;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-60
|
|
{
|
|
type reversiblethirdBodyArrheniusReaction;
|
|
reaction "C2H4 = C2H2 + H2";
|
|
A 2.5e+14;
|
|
beta 0;
|
|
Ta 38460.9;
|
|
coeffs
|
|
55
|
|
(
|
|
(C7H16 3)
|
|
(O2 0.4)
|
|
(N2 0.4)
|
|
(CO2 1)
|
|
(H2O 6.5)
|
|
(H 1)
|
|
(H2 1)
|
|
(O 1)
|
|
(OH 1)
|
|
(CO 0.75)
|
|
(HO2 1)
|
|
(H2O2 1)
|
|
(CH 1)
|
|
(HCO 1)
|
|
(CH2OH 1)
|
|
(Z-CH2 1)
|
|
(C2H2 1)
|
|
(CH3 1)
|
|
(C2H4 1)
|
|
(X-CH2 1)
|
|
(CH2O 1)
|
|
(CH4 3)
|
|
(CH3O 1)
|
|
(C2H6 1)
|
|
(HCCO 1)
|
|
(C2H3 1)
|
|
(C2H5 1)
|
|
(C3H4 1)
|
|
(C3H5 1)
|
|
(C3H6 1)
|
|
(N-C3H7 1)
|
|
(X-C4H8 1)
|
|
(P-C4H9 1)
|
|
(X-C5H11 1)
|
|
(C6H11 1)
|
|
(X-C6H12 1)
|
|
(X-C7H15 1)
|
|
(Y-C7H15 1)
|
|
(XC7H15O2 1)
|
|
(XHEOOH-2 1)
|
|
(YOO7OOH1 1)
|
|
(X-2HEOOH 1)
|
|
(OC7OOH 1)
|
|
(X-2HEPOO 1)
|
|
(NH3 1)
|
|
(HCN 1)
|
|
(NCO 1)
|
|
(NH 1)
|
|
(HNCO 1)
|
|
(N2O 1)
|
|
(NO2 1)
|
|
(NH2 1)
|
|
(CN 1)
|
|
(HNO 1)
|
|
(N2H 1)
|
|
)
|
|
;
|
|
}
|
|
un-named-reaction-61
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C2H4 + H = C2H3 + H2";
|
|
A 1.7e+12;
|
|
beta 0;
|
|
Ta 7564.71;
|
|
}
|
|
un-named-reaction-62
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C2H4 + OH = C2H3 + H2O";
|
|
A 6.5e+10;
|
|
beta 0;
|
|
Ta 2994.61;
|
|
}
|
|
un-named-reaction-63
|
|
{
|
|
type reversibleArrheniusTroeFallOffReaction;
|
|
reaction "C2H5 = C2H4 + H";
|
|
k0
|
|
{
|
|
A 1e+13;
|
|
beta 0;
|
|
Ta 15153.5;
|
|
}
|
|
kInf
|
|
{
|
|
A 1.3e+13;
|
|
beta 0;
|
|
Ta 20084.4;
|
|
}
|
|
F
|
|
{
|
|
alpha 0;
|
|
Tsss 422.8;
|
|
Ts 1;
|
|
Tss 100000;
|
|
}
|
|
thirdBodyEfficiencies
|
|
{
|
|
coeffs
|
|
55
|
|
(
|
|
(C7H16 1)
|
|
(O2 1)
|
|
(N2 1)
|
|
(CO2 1)
|
|
(H2O 1)
|
|
(H 1)
|
|
(H2 1)
|
|
(O 1)
|
|
(OH 1)
|
|
(CO 1)
|
|
(HO2 1)
|
|
(H2O2 1)
|
|
(CH 1)
|
|
(HCO 1)
|
|
(CH2OH 1)
|
|
(Z-CH2 1)
|
|
(C2H2 1)
|
|
(CH3 1)
|
|
(C2H4 1)
|
|
(X-CH2 1)
|
|
(CH2O 1)
|
|
(CH4 1)
|
|
(CH3O 1)
|
|
(C2H6 1)
|
|
(HCCO 1)
|
|
(C2H3 1)
|
|
(C2H5 1)
|
|
(C3H4 1)
|
|
(C3H5 1)
|
|
(C3H6 1)
|
|
(N-C3H7 1)
|
|
(X-C4H8 1)
|
|
(P-C4H9 1)
|
|
(X-C5H11 1)
|
|
(C6H11 1)
|
|
(X-C6H12 1)
|
|
(X-C7H15 1)
|
|
(Y-C7H15 1)
|
|
(XC7H15O2 1)
|
|
(XHEOOH-2 1)
|
|
(YOO7OOH1 1)
|
|
(X-2HEOOH 1)
|
|
(OC7OOH 1)
|
|
(X-2HEPOO 1)
|
|
(NH3 1)
|
|
(HCN 1)
|
|
(NCO 1)
|
|
(NH 1)
|
|
(HNCO 1)
|
|
(N2O 1)
|
|
(NO2 1)
|
|
(NH2 1)
|
|
(CN 1)
|
|
(HNO 1)
|
|
(N2H 1)
|
|
)
|
|
;
|
|
}
|
|
}
|
|
un-named-reaction-64
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C2H5 + H = 2CH3";
|
|
A 3e+10;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-65
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C2H5 + O2 = C2H4 + HO2";
|
|
A 1.1e+07;
|
|
beta 0;
|
|
Ta -757.675;
|
|
}
|
|
un-named-reaction-66
|
|
{
|
|
type irreversibleArrheniusReaction;
|
|
reaction "C2H6 + H = C2H5 + H2";
|
|
A 1.4e+06;
|
|
beta 1.5;
|
|
Ta 3740.26;
|
|
}
|
|
un-named-reaction-67
|
|
{
|
|
type irreversibleArrheniusReaction;
|
|
reaction "C2H6 + OH = C2H5 + H2O";
|
|
A 7200;
|
|
beta 2;
|
|
Ta 432.956;
|
|
}
|
|
un-named-reaction-68
|
|
{
|
|
type irreversibleArrheniusReaction;
|
|
reaction "C2H6 + CH3 = C2H5 + CH4";
|
|
A 1.5e-10;
|
|
beta 6;
|
|
Ta 3054.75;
|
|
}
|
|
un-named-reaction-69
|
|
{
|
|
type irreversibleArrheniusReaction;
|
|
reaction "C3H4 + OH = CH2O + C2H3";
|
|
A 1e+09;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-70
|
|
{
|
|
type irreversibleArrheniusReaction;
|
|
reaction "C3H4 + OH = HCO + C2H4";
|
|
A 1e+09;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-71
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C3H5 = C3H4 + H";
|
|
A 3.98e+13;
|
|
beta 0;
|
|
Ta 35249.8;
|
|
}
|
|
un-named-reaction-72
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C3H5 + H = C3H4 + H2";
|
|
A 1e+10;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-73
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C3H5 + O2 = C3H4 + HO2";
|
|
A 6e+08;
|
|
beta 0;
|
|
Ta 5039.13;
|
|
}
|
|
un-named-reaction-74
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C3H6 = C2H3 + CH3";
|
|
A 3.15e+15;
|
|
beta 0;
|
|
Ta 43175.3;
|
|
}
|
|
un-named-reaction-75
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C3H6 + H = C3H5 + H2";
|
|
A 5e+09;
|
|
beta 0;
|
|
Ta 757.675;
|
|
}
|
|
un-named-reaction-76
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C3H6 + OH = C2H5 + CH2O";
|
|
A 7.9e+09;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-77
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "C3H6 + OH = C3H5 + H2O";
|
|
A 4e+09;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-78
|
|
{
|
|
type irreversibleArrheniusReaction;
|
|
reaction "C3H6 + CH3 = C3H5 + CH4";
|
|
A 8.96e+09;
|
|
beta 0;
|
|
Ta 4281.45;
|
|
}
|
|
un-named-reaction-79
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "N-C3H7 = CH3 + C2H4";
|
|
A 9.6e+13;
|
|
beta 0;
|
|
Ta 15610.5;
|
|
}
|
|
un-named-reaction-80
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "N-C3H7 = H + C3H6";
|
|
A 1.25e+14;
|
|
beta 0;
|
|
Ta 18629.1;
|
|
}
|
|
un-named-reaction-81
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "N-C3H7 + O2 = C3H6 + HO2";
|
|
A 1e+09;
|
|
beta 0;
|
|
Ta 2513.55;
|
|
}
|
|
un-named-reaction-82
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "X-C4H8 = C3H5 + CH3";
|
|
A 8e+16;
|
|
beta 0;
|
|
Ta 36969.6;
|
|
}
|
|
un-named-reaction-83
|
|
{
|
|
type reversibleArrheniusReaction;
|
|
reaction "X-C4H8 + OH = N-C3H7 + CH2O";
|
|
A 6.5e+09;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-84
|
|
{
|
|
type irreversibleArrheniusReaction;
|
|
reaction "P-C4H9 = C2H5 + C2H4";
|
|
A 2.5e+13;
|
|
beta 0;
|
|
Ta 14504;
|
|
}
|
|
un-named-reaction-85
|
|
{
|
|
type irreversibleArrheniusReaction;
|
|
reaction "X-C5H11 = C2H4 + N-C3H7";
|
|
A 3.2e+13;
|
|
beta 0;
|
|
Ta 14299.6;
|
|
}
|
|
un-named-reaction-86
|
|
{
|
|
type irreversibleArrheniusReaction;
|
|
reaction "C6H11 = C3H5 + C3H6";
|
|
A 2.5e+13;
|
|
beta 0;
|
|
Ta 15105.4;
|
|
}
|
|
un-named-reaction-87
|
|
{
|
|
type irreversibleArrheniusReaction;
|
|
reaction "X-C6H12 = N-C3H7 + C3H5";
|
|
A 2.5e+16;
|
|
beta 0;
|
|
Ta 35803.1;
|
|
}
|
|
un-named-reaction-88
|
|
{
|
|
type irreversibleArrheniusReaction;
|
|
reaction "X-C6H12 + H = C6H11 + H2";
|
|
A 5e+09;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-89
|
|
{
|
|
type irreversibleArrheniusReaction;
|
|
reaction "X-C6H12 + OH = C6H11 + H2O";
|
|
A 5e+09;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-90
|
|
{
|
|
type irreversibleArrheniusReaction;
|
|
reaction "X-C7H15 = X-C5H11 + C2H4";
|
|
A 2.5e+13;
|
|
beta 0;
|
|
Ta 14504;
|
|
}
|
|
un-named-reaction-91
|
|
{
|
|
type irreversibleArrheniusReaction;
|
|
reaction "Y-C7H15 = P-C4H9 + C3H6";
|
|
A 1.6e+13;
|
|
beta 0;
|
|
Ta 14251.5;
|
|
}
|
|
un-named-reaction-92
|
|
{
|
|
type irreversibleArrheniusReaction;
|
|
reaction "Y-C7H15 = X-C6H12 + CH3";
|
|
A 4e+13;
|
|
beta 0;
|
|
Ta 16620.7;
|
|
}
|
|
un-named-reaction-93
|
|
{
|
|
type irreversibleArrheniusReaction;
|
|
reaction "X-C7H15 = Y-C7H15";
|
|
A 2e+11;
|
|
beta 0;
|
|
Ta 9116.13;
|
|
}
|
|
un-named-reaction-94
|
|
{
|
|
type irreversibleArrheniusReaction;
|
|
reaction "Y-C7H15 = X-C7H15";
|
|
A 3e+11;
|
|
beta 0;
|
|
Ta 10631.5;
|
|
}
|
|
un-named-reaction-95
|
|
{
|
|
type irreversibleArrheniusReaction;
|
|
reaction "C7H16 = P-C4H9 + N-C3H7";
|
|
A 3.16e+16;
|
|
beta 0;
|
|
Ta 40794.1;
|
|
}
|
|
un-named-reaction-96
|
|
{
|
|
type irreversibleArrheniusReaction;
|
|
reaction "C7H16 + H = X-C7H15 + H2";
|
|
A 73000;
|
|
beta 2;
|
|
Ta 3872.55;
|
|
}
|
|
un-named-reaction-97
|
|
{
|
|
type irreversibleArrheniusReaction;
|
|
reaction "C7H16 + H = Y-C7H15 + H2";
|
|
A 35000;
|
|
beta 2;
|
|
Ta 2513.55;
|
|
}
|
|
un-named-reaction-98
|
|
{
|
|
type irreversibleArrheniusReaction;
|
|
reaction "C7H16 + OH = X-C7H15 + H2O";
|
|
A 1.056e+07;
|
|
beta 1.1;
|
|
Ta 914.017;
|
|
}
|
|
un-named-reaction-99
|
|
{
|
|
type irreversibleArrheniusReaction;
|
|
reaction "C7H16 + OH = Y-C7H15 + H2O";
|
|
A 5.2e+06;
|
|
beta 1.3;
|
|
Ta 348.772;
|
|
}
|
|
un-named-reaction-100
|
|
{
|
|
type irreversibleArrheniusReaction;
|
|
reaction "C7H16 + HO2 = X-C7H15 + H2O2";
|
|
A 1.79e+10;
|
|
beta 0;
|
|
Ta 9765.57;
|
|
}
|
|
un-named-reaction-101
|
|
{
|
|
type irreversibleArrheniusReaction;
|
|
reaction "C7H16 + HO2 = Y-C7H15 + H2O2";
|
|
A 1.34e+10;
|
|
beta 0;
|
|
Ta 8562.91;
|
|
}
|
|
un-named-reaction-102
|
|
{
|
|
type irreversibleArrheniusReaction;
|
|
reaction "C7H16 + O2 = X-C7H15 + HO2";
|
|
A 5.5e+10;
|
|
beta 0;
|
|
Ta 24678.5;
|
|
}
|
|
un-named-reaction-103
|
|
{
|
|
type irreversibleArrheniusReaction;
|
|
reaction "C7H16 + O2 = Y-C7H15 + HO2";
|
|
A 8e+10;
|
|
beta 0;
|
|
Ta 23968.9;
|
|
}
|
|
un-named-reaction-104
|
|
{
|
|
type irreversibleArrheniusReaction;
|
|
reaction "X-C7H15 + O2 = XC7H15O2";
|
|
A 2e+09;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-105
|
|
{
|
|
type irreversibleArrheniusReaction;
|
|
reaction "XC7H15O2 = X-C7H15 + O2";
|
|
A 1.4e+15;
|
|
beta 0;
|
|
Ta 14107.2;
|
|
}
|
|
un-named-reaction-106
|
|
{
|
|
type irreversibleArrheniusReaction;
|
|
reaction "Y-C7H15 + O2 = XC7H15O2";
|
|
A 2e+09;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-107
|
|
{
|
|
type irreversibleArrheniusReaction;
|
|
reaction "XC7H15O2 = Y-C7H15 + O2";
|
|
A 1.4e+15;
|
|
beta 0;
|
|
Ta 14107.2;
|
|
}
|
|
un-named-reaction-108
|
|
{
|
|
type irreversibleArrheniusReaction;
|
|
reaction "XC7H15O2 = XHEOOH-2";
|
|
A 6e+11;
|
|
beta 0;
|
|
Ta 10294.7;
|
|
}
|
|
un-named-reaction-109
|
|
{
|
|
type irreversibleArrheniusReaction;
|
|
reaction "XHEOOH-2 + O2 = YOO7OOH1";
|
|
A 5e+08;
|
|
beta 0;
|
|
Ta 0;
|
|
}
|
|
un-named-reaction-110
|
|
{
|
|
type irreversibleArrheniusReaction;
|
|
reaction "YOO7OOH1 = X-2HEOOH";
|
|
A 2e+11;
|
|
beta 0;
|
|
Ta 8562.91;
|
|
}
|
|
un-named-reaction-111
|
|
{
|
|
type irreversibleArrheniusReaction;
|
|
reaction "X-2HEOOH = OC7OOH + OH";
|
|
A 1e+09;
|
|
beta 0;
|
|
Ta 3776.34;
|
|
}
|
|
un-named-reaction-112
|
|
{
|
|
type irreversibleArrheniusReaction;
|
|
reaction "OC7OOH = X-2HEPOO + OH";
|
|
A 8.4e+14;
|
|
beta 0;
|
|
Ta 21659.8;
|
|
}
|
|
un-named-reaction-113
|
|
{
|
|
type irreversibleArrheniusReaction;
|
|
reaction "X-2HEPOO = CH2O + X-C5H11 + CO";
|
|
A 2e+13;
|
|
beta 0;
|
|
Ta 7552.68;
|
|
}
|
|
}
|