! Mechanism Kathrotia et al. ! Citation: Kathrotia et al., Appl. Phys. B 107, 3, 571-584 (2012) ! Chemiluminescence and C3 submechanism ! No further distribution ! Only for acadamic/non-commercial use ! ELEMENTS C H O N AR END SPECIES ! Species specific to Chemiluminescence and C3 subpart C C2 C2O C3 C3H C3H2 OH* CH(A) CH(B) !CH* A- and B-states C2* ! Check for duplicates in base mechanism O O2 H H2 H2O OH HCO HCCO CO CO2 CH 1CH2 3CH2 CH3 CH4 C2H C2H2 C2H3 C2H4 C2H5 C2H6 AR N2 ! END REACTIONS KJOULES/MOLE MOLES ! ! !****************************************** !**** Formation Reaction OH* !****************************************** CH +O2 =CO +OH* 1.800E+11 0.0 0.0 H + O + M = OH* + M 1.500E+13 0.000 25.000 H2 /1.0 /H2O /6.5 /O2 /0.4 /AR /0.35 /N2 /0.40 /CO /0.75 /CO2 /1.5 /CH4 /0.66 / !****************************************** !**** Consumption Reactions of CH* !****************************************** OH* =OH 1.450E+06 0.0 0.0 OH* +O2 =OH +O2 2.100E+12 0.5 -2.02 OH* +H2O =OH +H2O 5.930E+12 0.5 -3.61 OH* +H2 =OH +H2 2.950E+12 0.5 -1.86 OH* +CO2 =OH +CO2 2.760E+12 0.5 -4.06 OH* +CO =OH +CO 3.230E+12 0.5 -3.30 OH* +CH4 =OH +CH4 3.360E+12 0.5 -2.66 OH* +OH =OH +OH 6.010E+12 0.5 -3.19 OH* +H =OH +H 1.310E+13 0.5 -0.7 OH* +AR =OH +AR 1.690E+12 0.0 17.32 !****************************************** !**** Formation Reaction CH(A) !****************************************** C2H +O2 =CO2 +CH(A) 3.200E+11 0.0 6.7 C2H +O =CO +CH(A) 2.500E+12 0.0 0.0 C2 +OH =CO +CH(A) 1.110E+13 0.0 0.0 C +H +M =CH(A) +M 3.630E+13 0.00 0.0 H2 /1.0 /H2O /6.5 /O2 /0.4 /AR /0.35 /N2 /0.40 /CO /0.75 /CO2 /1.5 /CH4 /0.66 / !****************************************** !**** Formation Reaction CH(B) !****************************************** C2H +O2 =CO2 +CH(B) 4.270E+10 0.0 6.7 C2H +O =CO +CH(B) 3.330E+11 0.0 0.0 C2 +OH =CO +CH(B) 1.480E+12 0.0 0.0 C +H +M =CH(B) +M 4.840E+12 0.00 0.0 H2 /1.0 /H2O /6.5 /O2 /0.4 /AR /0.35 /N2 /0.40 /CO /0.75 /CO2 /1.5 /CH4 /0.66 / !****************************************** !**** Consumption Reactions of CH* !****************************************** !****************************************** !**** Radiative Decay CH(A) and CH(B) !****************************************** CH(A) =>CH 1.860E+06 0.0 0.0 CH(B) =>CH 2.500E+06 0.0 0.0 !****************************************** !**** NonReactive Deactivation CH* !****************************************** !----A state CH(A) +O2 =CH +O2 2.480E+06 2.14 -7.2 CH(A) +CO2 =CH +CO2 2.400E-01 4.30 -7.1 CH(A) +CO =CH +CO 2.440E+12 0.50 0.0 CH(A) +CH4 =CH +CH4 1.730E+13 0.0 0.7 CH(A) +H2O =CH +H2O 5.300E+13 0.0 0.0 CH(A) +H =CH +H 2.010E+14 0.0 5.7 CH(A) +OH =CH +OH 7.130E+13 0.0 5.7 CH(A) +H2 =CH +H2 1.470E+14 0.5 5.7 CH(A) +AR =CH +AR 3.130E+11 0.0 0.0 !--- B state CH(B) +H2O =CH +H2O 5.300E+13 0.0 0.0 CH(B) +H =CH +H 2.010E+14 0.0 5.7 CH(B) +OH =CH +OH 7.130E+13 0.0 5.7 CH(B) +CO =CH +CO 2.440E+12 0.50 0.0 CH(B) +H2 =CH +H2 1.470E+14 0.5 5.7 CH(B) +O2 =CH +O2 3.900E+13 0.0 0.0 CH(B) +CO2 =CH +CO2 4.000E+13 0.0 0.0 CH(B) +CH4 =CH +CH4 1.650E+13 0.0 0.0 CH(B) +AR =CH +AR 6.600E+11 0.0 0.0 !---- CH(B) - CH(A) CH(B) =>CH(A) 5.000E+07 0.0 0.0 !****************************************** !**** Formation Reaction C2* !****************************************** 1CH2 + C = H2 + C2* 2.400E+12 0.000 0.000 C3 +O =CO +C2* 4.200E+11 0.0 0.0 !****************************************** !**** Destruction Reaction C2* !****************************************** !****************************************** !**** Radiative Decay C2* !****************************************** C2* = C2 1.000E+07 0.000 0.000 !****************************************** !**** NonReactive Deactivation C2* !****************************************** C2* + O2 = C2 + O2 4.800E+13 0.000 0.000 C2* + CO2 = C2 + CO2 4.800E+13 0.000 0.000 C2* + H2O = C2 + H2O 4.800E+13 0.000 0.000 C2* + CO = C2 + CO 4.800E+13 0.000 0.000 C2* + CH4 = C2 + CH4 4.800E+13 0.000 0.000 C2* + H2 = C2 + H2 4.800E+13 0.000 0.000 C2* + AR = C2 + AR 4.800E+13 0.000 0.000 !********** C3 Submechanism********************* ! for prediction of correct C3 species imp for C2* formation !****************************************** !**** C Reactions !****************************************** C +H2O =HCO +H 3.000E+12 0.0 0.0 C +OH =H +CO 5.000E+13 0.0 0.0 C +OH =CH +O 2.410E+14 0.0 91.0 C +CH =C2 +H 1.000E+13 0.0 0.0 C +1CH2 =C2 +H2 3.000E+12 0.0 0.0 C +3CH2 =C2 +H2 3.000E+12 0.0 0.0 !****************************************** !**** C2 Reactions !****************************************** C2H +O =C2 +OH 1.200E+13 0.0 0.0 C2H +H =C2 +H2 6.200E+13 0.0 73.00 C2 +OH =C2O +H 5.000E+13 0.0 0.0 C2 +O2 =CO +CO 9.000E+12 0.0 4.1 C2 +O =CO +C 1.000E+14 0.0 0.0 C2 +OH =CH +CO 5.000E+13 0.0 0.0 C2 +CH4 =C2H +CH3 3.000E+13 0.0 2.47 C2 +C2H2 =C2H +C2H 1.000E+14 0.0 0.0 C2 +C2H4 =C2H +C2H3 1.000E+14 0.0 0.0 C2 +C2H6 =C2H +C2H5 5.000E+13 0.0 0.0 !****************************************** !**** C2O Reactions !****************************************** C2 + O2 = C2O + O 2.000E+14 0.0 33.800 CH + CO = C2O + H 1.900E+11 0.0 0.0 C2O + O = CO + CO 4.800E+13 0.0 0.000 C2O + OH = CH + CO2 2.000E+13 0.0 0.000 !****************************************** !**** C3 Reactions !****************************************** C +C2H =C3 +H 2.000E+16 -1.0 0.0 C2 +CH =C3 +H 5.000E+13 0.0 0.0 C3 +OH =CO +C2H 8.000E+13 0.0 0.0 C3 +O2 =CO2 +C2 9.000E+11 0.0 91.5 C3 +O =CO +C2 5.000E+13 0.0 0.0 !****************************************** !**** C3H2 Reactions !****************************************** CH +C2H2 =C3H2 +H 9.368E+13 0.0 -2.09 C3H +H2 =C3H2 +H 4.000E+05 2.4 4.187 C3H2 +O =HCO +C2H 4.000E+13 0.0 0.0 C3H2 +OH =HCO +C2H2 1.000E+13 0.0 0.0 !****************************************** !**** C3H Reactions !****************************************** C3 +H2 =C3H +H 4.050E+05 2.4 92.0 CH +C2H =C3H +H 5.000E+13 0.0 0.0 C3H +O =CO +C2H 4.000E+13 0.0 0.0 C3H +OH =CO +C2H2 2.000E+13 0.0 0.0 C3H +O2 =CO +HCCO 3.000E+13 0.0 0.0 END