From 58ffcbbc9b72a53110a5bace0069517fb95a4a6c Mon Sep 17 00:00:00 2001 From: yunsiechung Date: Wed, 27 Nov 2019 16:36:58 -0500 Subject: [PATCH] added an example for standardizeModelSpeceisNames An exmaple for scripts/standardizeModelSpeceisNames.py is added --- .../Models/minimal_chem.inp | 892 ++++++++++++++++++ .../Models/minimal_species_dictionary.txt | 248 +++++ .../Models/superminimal_chem.inp | 279 ++++++ .../superminimal_species_dictionary.txt | 52 + .../standardizeModelSpeciesNames/run.sh | 4 + 5 files changed, 1475 insertions(+) create mode 100644 examples/scripts/standardizeModelSpeciesNames/Models/minimal_chem.inp create mode 100644 examples/scripts/standardizeModelSpeciesNames/Models/minimal_species_dictionary.txt create mode 100644 examples/scripts/standardizeModelSpeciesNames/Models/superminimal_chem.inp create mode 100644 examples/scripts/standardizeModelSpeciesNames/Models/superminimal_species_dictionary.txt create mode 100644 examples/scripts/standardizeModelSpeciesNames/run.sh diff --git a/examples/scripts/standardizeModelSpeciesNames/Models/minimal_chem.inp b/examples/scripts/standardizeModelSpeciesNames/Models/minimal_chem.inp new file mode 100644 index 00000000000..32e0e375ca4 --- /dev/null +++ b/examples/scripts/standardizeModelSpeciesNames/Models/minimal_chem.inp @@ -0,0 +1,892 @@ +ELEMENTS + H + D /2.014/ + T /3.016/ + C + CI /13.003/ + O + OI /18.000/ + N + Ne + Ar + He + Si + S + Cl + X /195.083/ +END + +SPECIES + Ar ! Ar + He ! He + Ne ! Ne + N2 ! N2 + ethane(1) ! ethane(1) + CH4(3) ! CH4(3) + CH3(4) ! [CH3](4) + C2H5(5) ! C[CH2](5) + H(6) ! H(6) + C2H4(9) ! C=C(9) + H2(11) ! H2(11) + C2H3(14) ! [CH]=C(14) + C3H7(16) ! [CH2]CC(16) + C#C(27) ! C#C(27) + C4H7(29) ! [CH2]CC=C(29) + C2H2(31) ! [C]=C(31) + C3H5(32) ! [CH]=CC(32) + C4H7(33) ! [CH]=CCC(33) + C4H5(35) ! [CH]=CC=C(35) + C4H7(41) ! [CH2]C1CC1(41) + C4H6(42) ! C=CC=C(42) + C4H6(43) ! [CH2][CH]C=C(43) + C4H7(45) ! C=C[CH]C(45) + C4H6(69) ! C=C=CC(69) + C4H6(88) ! C1=CCC1(88) + C4H5(144) ! C=C=[C]C(144) + C4H5(185) ! [CH2]C1C=C1(185) +END + + + +THERM ALL + 300.000 1000.000 5000.000 + +! Thermo library: primaryThermoLibrary +Ar Ar 1 G 200.000 6000.000 1000.00 1 + 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-7.45375000E+02 4.37967000E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-7.45375000E+02 4.37967000E+00 4 + +! Thermo library: primaryThermoLibrary +He He 1 G 200.000 6000.000 1000.00 1 + 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-7.45375000E+02 9.28724000E-01 2.50000000E+00 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-7.45375000E+02 9.28724000E-01 4 + +! Thermo library: primaryThermoLibrary +Ne Ne 1 G 200.000 6000.000 1000.00 1 + 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-7.45375000E+02 3.35532000E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-7.45375000E+02 3.35532000E+00 4 + +! Thermo library: primaryThermoLibrary +N2 N 2 G 200.000 6000.000 1000.00 1 + 2.95258000E+00 1.39690000E-03-4.92632000E-07 7.86010000E-11-4.60755000E-15 2 +-9.23949000E+02 5.87189000E+00 3.53101000E+00-1.23661000E-04-5.02999000E-07 3 + 2.43531000E-09-1.40881000E-12-1.04698000E+03 2.96747000E+00 4 + +! Thermo group additivity estimation: group(Cs-CsHHH) + group(Cs-CsHHH) +ethane(1) C 2H 6 G 100.000 5000.000 954.51 1 + 4.58979444E+00 1.41508381E-02-4.75965886E-06 8.60303158E-10-6.21724057E-14 2 +-1.27217503E+04-3.61718429E+00 3.78034607E+00-3.24276485E-03 5.52385525E-05 3 +-6.38587905E-08 2.28640069E-11-1.16203414E+04 5.21029625E+00 4 + +! Thermo library: primaryThermoLibrary +CH4(3) C 1H 4 G 100.000 5000.000 1084.12 1 + 9.08265721E-01 1.14540858E-02-4.57173828E-06 8.29191671E-10-5.66314895E-14 2 +-9.71997444E+03 1.39930944E+01 4.20541524E+00-5.35557362E-03 2.51123265E-05 3 +-2.13762843E-08 5.97523937E-12-1.01619433E+04-9.21279283E-01 4 + +! Thermo library: primaryThermoLibrary + radical(CH3) +CH3(4) C 1H 3 G 100.000 5000.000 1337.63 1 + 3.54145749E+00 4.76786834E-03-1.82148425E-06 3.28876586E-10-2.22545593E-14 2 + 1.62239579E+04 1.66034967E+00 3.91546761E+00 1.84154323E-03 3.48741760E-06 3 +-3.32747607E-09 8.49956882E-13 1.62856394E+04 3.51741490E-01 4 + +! Thermo group additivity estimation: group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CCJ) +C2H5(5) C 2H 5 G 100.000 5000.000 900.31 1 + 5.15621623E+00 9.43121232E-03-1.81945206E-06 2.21193866E-10-1.43479695E-14 2 + 1.20640796E+04-2.91102815E+00 3.82183329E+00-3.43357093E-03 5.09256026E-05 3 +-6.20209847E-08 2.37072520E-11 1.30660130E+04 7.61644314E+00 4 + +! Thermo library: primaryThermoLibrary +H(6) H 1 G 100.000 5000.000 3459.60 1 + 2.49999999E+00 9.20455546E-12-3.58608293E-15 6.15198922E-19-3.92041801E-23 2 + 2.54742178E+04-4.44972842E-01 2.50000000E+00 9.24384602E-15-1.36779837E-17 3 + 6.66184769E-21-1.00106912E-24 2.54742178E+04-4.44972896E-01 4 + +! Thermo group additivity estimation: group(Cds-CdsHH) + group(Cds-CdsHH) +C2H4(9) C 2H 4 G 100.000 5000.000 940.45 1 + 5.20299386E+00 7.82442468E-03-2.12683407E-06 3.79690544E-10-2.94670706E-14 2 + 3.93628131E+03-6.62410904E+00 3.97974441E+00-7.57559895E-03 5.52973238E-05 3 +-6.36221688E-08 2.31767197E-11 5.07746086E+03 4.04622760E+00 4 + +! Thermo library: primaryThermoLibrary +H2(11) H 2 G 100.000 5000.000 1959.08 1 + 2.78816583E+00 5.87640942E-04 1.59010417E-07-5.52739026E-11 4.34310984E-15 2 +-5.96144270E+02 1.12732655E-01 3.43536412E+00 2.12710353E-04-2.78625043E-07 3 + 3.40267167E-10-7.76031998E-14-1.03135984E+03-3.90841732E+00 4 + +! Thermo group additivity estimation: group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_P) +C2H3(14) C 2H 3 G 100.000 5000.000 931.96 1 + 5.44796550E+00 4.98356138E-03-1.08820775E-06 1.79837309E-10-1.45096285E-14 2 + 3.38297746E+04-4.87808224E+00 3.90670547E+00-4.06241062E-03 3.86780039E-05 3 +-4.62976404E-08 1.72900384E-11 3.47971783E+04 6.09788968E+00 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(RCCJ) +C3H7(16) C 3H 7 G 100.000 5000.000 995.41 1 + 5.69430979E+00 1.96033402E-02-7.42049648E-06 1.35882956E-09-9.56214889E-14 2 + 8.87584826E+03-4.32889887E+00 3.09191302E+00 1.32172474E-02 2.75847569E-05 3 +-3.90848844E-08 1.43313303E-11 1.02284118E+04 1.24057873E+01 4 + +! Thermo group additivity estimation: group(Ct-CtH) + group(Ct-CtH) +C#C(27) C 2H 2 G 100.000 5000.000 888.63 1 + 5.76204511E+00 2.37158782E-03-1.49582699E-07-2.19154662E-11 2.21779207E-15 2 + 2.50944501E+04-9.82608488E+00 3.03574736E+00 7.71239020E-03 2.53493006E-06 3 +-1.08133128E-08 5.50757058E-12 2.58526443E+04 4.54461297E+00 4 + +! Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(RCCJ) +C4H7(29) C 4H 7 G 100.000 5000.000 1000.95 1 + 7.59479951E+00 2.06424593E-02-7.89782526E-06 1.45964270E-09-1.03413353E-13 2 + 2.08073058E+04-1.19159668E+01 2.68059468E+00 2.10828055E-02 2.02114983E-05 3 +-3.64232761E-08 1.41440404E-11 2.27528020E+04 1.66009256E+01 4 + +! Thermo group additivity estimation: group(Cds-CdsHH) + group(CdJ2_singlet-Cds) +C2H2(31) C 2H 2 G 100.000 5000.000 1423.26 1 + 4.43041986E+00 4.87757420E-03-1.79374459E-06 3.04085410E-10-1.96652162E-14 2 + 4.78744103E+04-1.67075241E-01 3.69251650E+00 6.06584723E-03-2.11277596E-06 3 + 1.63533182E-11 1.07665581E-13 4.81741496E+04 3.96842354E+00 4 + +! Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Cds_P) +C3H5(32) C 3H 5 G 100.000 5000.000 997.87 1 + 5.66465812E+00 1.44326998E-02-5.46743137E-06 1.00159120E-09-7.04869894E-14 2 + 2.93871077E+04-4.48482420E+00 3.23409465E+00 1.18206723E-02 1.70311418E-05 3 +-2.64373876E-08 9.91250979E-12 3.04873059E+04 1.03182315E+01 4 + +! Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Cds_P) +C4H7(33) C 4H 7 G 100.000 5000.000 999.92 1 + 8.06557472E+00 2.00625202E-02-7.60832471E-06 1.39784272E-09-9.86871188E-14 2 + 2.57831993E+04-1.54387855E+01 2.56532733E+00 2.39244964E-02 1.38115950E-05 3 +-3.10269360E-08 1.25444431E-11 2.77900540E+04 1.56311184E+01 4 + +! Thermo group additivity estimation: group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_P) +C4H5(35) C 4H 5 G 100.000 5000.000 935.58 1 + 1.13227703E+01 8.94049131E-03-2.08006868E-06 3.38974080E-10-2.61949890E-14 2 + 3.83166548E+04-3.40911798E+01 2.61016310E+00 2.04314979E-02 2.07961080E-05 3 +-4.53910308E-08 2.00574491E-11 4.10742701E+04 1.33868405E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + ring(Cyclopropane) + radical(Isobutyl) +C4H7(41) C 4H 7 G 100.000 5000.000 926.07 1 + 1.02346424E+01 1.41131644E-02-2.99925371E-06 4.56620522E-10-3.49799664E-14 2 + 2.27933498E+04-2.92349187E+01 3.04736554E+00 5.45571385E-03 7.53308215E-05 3 +-1.02226599E-07 4.01828021E-11 2.58269388E+04 1.40791072E+01 4 + +! Thermo group additivity estimation: group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) +C4H6(42) C 4H 6 G 100.000 5000.000 940.95 1 + 1.10823465E+01 1.17735303E-02-3.11414472E-06 5.37745823E-10-4.10623132E-14 2 + 8.42127950E+03-3.51696040E+01 2.68205225E+00 1.69322825E-02 3.73648473E-05 3 +-6.26479964E-08 2.59146511E-11 1.13546018E+04 1.20324202E+01 4 + +! Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(Allyl_P) + +! radical(Allyl_P) +C4H6(43) C 4H 6 G 100.000 5000.000 961.83 1 + 9.92849001E+00 1.51088208E-02-5.13560211E-06 9.43569819E-10-6.92734560E-14 2 + 3.02829926E+04-2.74906163E+01 2.65638077E+00 1.89337507E-02 3.00987228E-05 3 +-5.20344307E-08 2.11232146E-11 3.29038799E+04 1.36624695E+01 4 + +! Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(Allyl_P) +C4H7(45) C 4H 7 G 100.000 5000.000 998.56 1 + 7.82800811E+00 2.08400863E-02-7.96754424E-06 1.47337839E-09-1.04525635E-13 2 + 1.26472412E+04-1.58820365E+01 2.64214371E+00 2.15952609E-02 2.09688717E-05 3 +-3.79216452E-08 1.47847719E-11 1.46809427E+04 1.41266132E+01 4 + +! Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) +C4H6(69) C 4H 6 G 100.000 5000.000 1063.05 1 + 6.93544552E+00 1.97136368E-02-7.88231275E-06 1.45446865E-09-1.01396113E-13 2 + 1.61162804E+04-1.12054239E+01 2.67091213E+00 2.38372295E-02 3.12253865E-06 3 +-1.59972758E-08 6.48389677E-12 1.76966515E+04 1.27978754E+01 4 + +! Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclobutene) +C4H6(88) C 4H 6 G 100.000 5000.000 950.24 1 + 9.42741835E+00 1.39644294E-02-4.06892046E-06 7.75033524E-10-6.20421269E-14 2 + 1.43343164E+04-2.81799733E+01 3.39621343E+00-3.43725308E-03 9.09465048E-05 3 +-1.13274520E-07 4.24110728E-11 1.74123946E+04 1.07743991E+01 4 + +! Thermo group additivity estimation: group(Cs-CtHHH) + group(Cs-CtHHH) + group(Ct-CtCs) + group(Ct-CtCs) + radical(Propargyl) +C4H5(144) C 4H 5 G 100.000 5000.000 942.37 1 + 6.33626737E+00 1.64827848E-02-5.56208397E-06 9.43126364E-10-6.35802263E-14 2 + 3.32941157E+04-6.00339957E+00 2.92156480E+00 1.88274652E-02 1.00444412E-05 3 +-2.37783426E-08 1.01241167E-11 3.44771699E+04 1.31301921E+01 4 + +! Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclopropene) + +! radical(Isobutyl) +C4H5(185) C 4H 5 G 100.000 5000.000 922.39 1 + 7.72013271E+00 1.42822671E-02-4.41414586E-06 7.16675938E-10-4.76705841E-14 2 + 5.22310734E+04-1.47167968E+01 2.73381733E+00 2.27303683E-02 3.27346179E-06 3 +-2.03255440E-08 9.85275484E-12 5.37114183E+04 1.19746599E+01 4 + +END + + + +REACTIONS KCAL/MOLE MOLES + +! Reaction index: Chemkin #1; RMG #2 +! Template reaction: R_Recombination +! Flux pairs: CH3(4), ethane(1); CH3(4), ethane(1); +! Matched reaction 9 CH3 + CH3 <=> C2H6 in R_Recombination/training +! This reaction matched rate rule [Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing] +! family: R_Recombination +CH3(4)+CH3(4)=ethane(1) 9.450000e+14 -0.538 0.135 + +! Reaction index: Chemkin #2; RMG #5 +! Template reaction: H_Abstraction +! Flux pairs: CH3(4), CH4(3); ethane(1), C2H5(5); +! Matched reaction 215 C2H6 + CH3_r3 <=> C2H5b + CH4 in H_Abstraction/training +! This reaction matched rate rule [C/H3/Cs\H3;C_methyl] +! family: H_Abstraction +CH3(4)+ethane(1)=CH4(3)+C2H5(5) 3.500000e+01 3.440 10.384 + +! Reaction index: Chemkin #3; RMG #3 +! Template reaction: R_Recombination +! Flux pairs: C2H5(5), ethane(1); H(6), ethane(1); +! Matched reaction 58 H + C2H5 <=> C2H6-2 in R_Recombination/training +! This reaction matched rate rule [Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C] +! family: R_Recombination +H(6)+C2H5(5)=ethane(1) 1.000000e+14 0.000 0.000 +DUPLICATE + +! Reaction index: Chemkin #4; RMG #12 +! Template reaction: R_Recombination +! Flux pairs: CH3(4), CH4(3); H(6), CH4(3); +! Matched reaction 57 H + CH3 <=> CH4 in R_Recombination/training +! This reaction matched rate rule [Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C] +! family: R_Recombination +H(6)+CH3(4)=CH4(3) 1.930000e+14 0.000 0.270 + +! Reaction index: Chemkin #5; RMG #24 +! Template reaction: R_Recombination +! Flux pairs: H(6), ethane(1); C2H5(5), ethane(1); +! Matched reaction 58 H + C2H5 <=> C2H6-2 in R_Recombination/training +! This reaction matched rate rule [Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C] +! family: R_Recombination +H(6)+C2H5(5)=ethane(1) 1.000000e+14 0.000 0.000 +DUPLICATE + +! Reaction index: Chemkin #6; RMG #9 +! Template reaction: R_Addition_MultipleBond +! Flux pairs: C2H4(9), C2H5(5); H(6), C2H5(5); +! Matched reaction 2541 H + C2H4 <=> C2H5-2 in R_Addition_MultipleBond/training +! This reaction matched rate rule [Cds-HH_Cds-HH;HJ] +! family: R_Addition_MultipleBond +H(6)+C2H4(9)=C2H5(5) 4.620000e+08 1.640 1.010 + +! Reaction index: Chemkin #7; RMG #13 +! Template reaction: Disproportionation +! Flux pairs: C2H5(5), C2H4(9); CH3(4), CH4(3); +! Matched reaction 5 CH3 + C2H5 <=> CH4 + C2H4 in Disproportionation/training +! This reaction matched rate rule [C_methyl;Cmethyl_Csrad] +! family: Disproportionation +CH3(4)+C2H5(5)=CH4(3)+C2H4(9) 6.570000e+14 -0.680 0.000 + +! Reaction index: Chemkin #8; RMG #17 +! Template reaction: Disproportionation +! Flux pairs: C2H5(5), C2H4(9); C2H5(5), ethane(1); +! Matched reaction 6 C2H5 + C2H5-2 <=> C2H6 + C2H4 in Disproportionation/training +! This reaction matched rate rule [C_rad/H2/Cs;Cmethyl_Csrad] +! family: Disproportionation +C2H5(5)+C2H5(5)=C2H4(9)+ethane(1) 6.900000e+13 -0.350 0.000 + +! Reaction index: Chemkin #9; RMG #20 +! Template reaction: H_Abstraction +! Flux pairs: H(6), H2(11); ethane(1), C2H5(5); +! Matched reaction 210 C2H6 + H <=> C2H5b + H2_p in H_Abstraction/training +! This reaction matched rate rule [C/H3/Cs\H3;H_rad] +! family: H_Abstraction +H(6)+ethane(1)=H2(11)+C2H5(5) 1.150000e+08 1.900 7.530 + +! Reaction index: Chemkin #10; RMG #22 +! Template reaction: Disproportionation +! Flux pairs: C2H5(5), C2H4(9); H(6), H2(11); +! Matched reaction 4 H + C2H5 <=> H2 + C2H4 in Disproportionation/training +! This reaction matched rate rule [H_rad;Cmethyl_Csrad] +! family: Disproportionation +H(6)+C2H5(5)=H2(11)+C2H4(9) 1.083000e+13 0.000 0.000 + +! Reaction index: Chemkin #11; RMG #25 +! Template reaction: H_Abstraction +! Flux pairs: H(6), H2(11); CH4(3), CH3(4); +! Matched reaction 186 CH4b + H <=> CH3_p1 + H2_p in H_Abstraction/training +! This reaction matched rate rule [C_methane;H_rad] +! family: H_Abstraction +H(6)+CH4(3)=H2(11)+CH3(4) 4.100000e+03 3.156 8.755 + +! Reaction index: Chemkin #12; RMG #26 +! Template reaction: R_Recombination +! Flux pairs: H(6), H2(11); H(6), H2(11); +! Matched reaction 56 H + H <=> H2 in R_Recombination/training +! This reaction matched rate rule [Root_1R->H_N-2R-inRing_2R->H] +! family: R_Recombination +H(6)+H(6)=H2(11) 5.450000e+10 0.000 1.500 + +! Reaction index: Chemkin #13; RMG #31 +! Template reaction: R_Addition_MultipleBond +! Flux pairs: CH3(4), C3H7(16); C2H4(9), C3H7(16); +! Matched reaction 219 CH3 + C2H4 <=> C3H7 in R_Addition_MultipleBond/training +! This reaction matched rate rule [Cds-HH_Cds-HH;CsJ-HHH] +! family: R_Addition_MultipleBond +CH3(4)+C2H4(9)=C3H7(16) 4.180000e+04 2.410 5.630 + +! Reaction index: Chemkin #14; RMG #27 +! Template reaction: R_Recombination +! Flux pairs: C2H3(14), C2H4(9); H(6), C2H4(9); +! Matched reaction 60 H + C2H3 <=> C2H4 in R_Recombination/training +! This reaction matched rate rule [Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C_3R!H->C] +! family: R_Recombination +H(6)+C2H3(14)=C2H4(9) 1.210000e+14 0.000 0.000 + +! Reaction index: Chemkin #15; RMG #30 +! Template reaction: H_Abstraction +! Flux pairs: CH4(3), CH3(4); C2H3(14), C2H4(9); +! Matched reaction 843 C2H3 + CH4b <=> C2H4 + CH3_p23 in H_Abstraction/training +! This reaction matched rate rule [Cd/H2/NonDeC;C_methyl] +! family: H_Abstraction +CH4(3)+C2H3(14)=CH3(4)+C2H4(9) 2.236000e-02 4.340 5.700 + +! Reaction index: Chemkin #16; RMG #34 +! Template reaction: H_Abstraction +! Flux pairs: ethane(1), C2H5(5); C2H3(14), C2H4(9); +! Matched reaction 775 C2H3 + C2H6 <=> C2H4 + C2H5 in H_Abstraction/training +! This reaction matched rate rule [Cd/H2/NonDeC;C_rad/H2/Cs\H3] +! family: H_Abstraction +C2H3(14)+ethane(1)=C2H4(9)+C2H5(5) 1.080000e-03 4.550 3.500 + +! Reaction index: Chemkin #17; RMG #36 +! Template reaction: H_Abstraction +! Flux pairs: H(6), H2(11); C2H4(9), C2H3(14); +! Matched reaction 217 C2H4 + H <=> C2H3_p + H2_p in H_Abstraction/training +! This reaction matched rate rule [Cd/H2/NonDeC;H_rad] +! family: H_Abstraction +H(6)+C2H4(9)=H2(11)+C2H3(14) 2.400000e+02 3.620 11.266 + +! Reaction index: Chemkin #18; RMG #39 +! Template reaction: Disproportionation +! Flux pairs: C2H3(14), C2H4(9); C2H5(5), C2H4(9); +! Matched reaction 11 C2H3-2 + C2H5 <=> C2H4-2 + C2H4 in Disproportionation/training +! This reaction matched rate rule [Cd_pri_rad;Cmethyl_Csrad] +! family: Disproportionation +C2H3(14)+C2H5(5)=C2H4(9)+C2H4(9) 4.560000e+14 -0.700 0.000 + +! Reaction index: Chemkin #19; RMG #55 +! Template reaction: R_Addition_MultipleBond +! Flux pairs: C#C(27), C2H3(14); H(6), C2H3(14); +! Matched reaction 2697 H + C2H2 <=> C2H3-2 in R_Addition_MultipleBond/training +! This reaction matched rate rule [Ct-H_Ct-H;HJ] +! family: R_Addition_MultipleBond +H(6)+C#C(27)=C2H3(14) 1.030000e+09 1.640 2.110 + +! Reaction index: Chemkin #20; RMG #66 +! Template reaction: Disproportionation +! Flux pairs: C2H5(5), ethane(1); C2H3(14), C#C(27); +! Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [C_rad/H2/Cs;Cds/H2_d_Crad] +! Euclidian distance = 3.1622776601683795 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C2H3(14)+C2H5(5)=C#C(27)+ethane(1) 8.204641e+06 1.877 -1.115 + +! Reaction index: Chemkin #21; RMG #74 +! Template reaction: Disproportionation +! Flux pairs: CH3(4), CH4(3); C2H3(14), C#C(27); +! Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [C_methyl;Cds/H2_d_Crad] +! Euclidian distance = 2.23606797749979 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +CH3(4)+C2H3(14)=CH4(3)+C#C(27) 8.204641e+06 1.877 -1.115 + +! Reaction index: Chemkin #22; RMG #77 +! Template reaction: Disproportionation +! Flux pairs: C2H3(14), C#C(27); C2H3(14), C2H4(9); +! Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [Cd_pri_rad;Cds/H2_d_Crad] +! Euclidian distance = 2.23606797749979 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C2H3(14)+C2H3(14)=C#C(27)+C2H4(9) 8.204641e+06 1.877 -1.115 + +! Reaction index: Chemkin #23; RMG #79 +! Template reaction: Disproportionation +! Flux pairs: H(6), H2(11); C2H3(14), C#C(27); +! Estimated using template [H_rad;Cds/H2_d_Rrad] for rate rule [H_rad;Cds/H2_d_Crad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +H(6)+C2H3(14)=H2(11)+C#C(27) 6.788225e+08 1.500 -0.890 + +! Reaction index: Chemkin #24; RMG #65 +! Template reaction: Singlet_Carbene_Intra_Disproportionation +! Flux pairs: C2H2(31), C#C(27); +! Estimated using template [singletcarbene_CH;singletcarbene;CH] for rate rule [CdJ2=C;CdJ2;CdH2] +! Euclidian distance = 1.7320508075688772 +! Multiplied by reaction path degeneracy 2.0 +! family: Singlet_Carbene_Intra_Disproportionation +C2H2(31)=C#C(27) 1.599708e+13 -0.202 8.145 + +! Reaction index: Chemkin #25; RMG #62 +! Template reaction: R_Addition_MultipleBond +! Flux pairs: C2H3(14), C4H7(29); C2H4(9), C4H7(29); +! Matched reaction 234 C2H3 + C2H4 <=> C4H7-3 in R_Addition_MultipleBond/training +! This reaction matched rate rule [Cds-HH_Cds-HH;CdsJ-H] +! family: R_Addition_MultipleBond +C2H3(14)+C2H4(9)=C4H7(29) 2.860000e+04 2.410 1.800 + +! Reaction index: Chemkin #26; RMG #91 +! Template reaction: Intra_R_Add_Exocyclic +! Flux pairs: C4H7(29), C4H7(41); +! Matched reaction 335 C4H7 <=> C4H7-2 in Intra_R_Add_Exocyclic/training +! This reaction matched rate rule [R4_S_D;doublebond_intra_2H_pri;radadd_intra_cs2H] +! family: Intra_R_Add_Exocyclic +C4H7(29)=C4H7(41) 6.320000e+08 0.970 8.900 + +! Reaction index: Chemkin #27; RMG #73 +! Template reaction: R_Addition_MultipleBond +! Flux pairs: C2H5(5), C4H7(33); C#C(27), C4H7(33); +! Matched reaction 2254 C2H2 + C2H5 <=> C4H7-6 in R_Addition_MultipleBond/training +! This reaction matched rate rule [Ct-H_Ct-H;CsJ-CsHH] +! family: R_Addition_MultipleBond +C#C(27)+C2H5(5)=C4H7(33) 1.360000e+04 2.410 6.200 + +! Reaction index: Chemkin #28; RMG #99 +! Template reaction: intra_H_migration +! Flux pairs: C4H7(33), C4H7(29); +! Estimated using template [R4H_DSS;Cd_rad_out_singleH;Cs_H_out] for rate rule [R4H_DSS;Cd_rad_out_singleH;Cs_H_out_2H] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 3.0 +! family: intra_H_migration +C4H7(33)=C4H7(29) 1.113000e+05 2.230 10.590 + +! Reaction index: Chemkin #29; RMG #97 +! Template reaction: intra_H_migration +! Flux pairs: C4H7(29), C4H7(45); +! Matched reaction 84 C:CC[CH2] <=> C:C[CH]C in intra_H_migration/training +! This reaction matched rate rule [R2H_S;C_rad_out_2H;Cs_H_out_H/Cd] +! family: intra_H_migration +C4H7(29)=C4H7(45) 1.720000e+06 1.990 27.200 + +! Reaction index: Chemkin #30; RMG #146 +! Template reaction: intra_H_migration +! Flux pairs: C4H7(33), C4H7(45); +! Matched reaction 194 C4H7-4 <=> C4H7-5 in intra_H_migration/training +! This reaction matched rate rule [R3H_DS;Cd_rad_out_singleH;Cs_H_out_H/NonDeC] +! family: intra_H_migration +C4H7(33)=C4H7(45) 1.846000e+10 0.740 34.700 + +! Reaction index: Chemkin #31; RMG #92 +! Template reaction: R_Addition_MultipleBond +! Flux pairs: C4H6(42), C4H7(29); H(6), C4H7(29); +! Matched reaction 2580 H + C4H6-2 <=> C4H7-11 in R_Addition_MultipleBond/training +! This reaction matched rate rule [Cds-CdH_Cds-HH;HJ] +! family: R_Addition_MultipleBond +H(6)+C4H6(42)=C4H7(29) 3.240000e+08 1.640 2.400 + +! Reaction index: Chemkin #32; RMG #160 +! Template reaction: R_Addition_MultipleBond +! Flux pairs: C4H6(42), C4H7(45); H(6), C4H7(45); +! Matched reaction 2544 H + C4H6 <=> C4H7-9 in R_Addition_MultipleBond/training +! This reaction matched rate rule [Cds-HH_Cds-CdH;HJ] +! family: R_Addition_MultipleBond +H(6)+C4H6(42)=C4H7(45) 4.620000e+08 1.640 -0.470 + +! Reaction index: Chemkin #33; RMG #213 +! Template reaction: R_Recombination +! Flux pairs: C2H3(14), C4H6(42); C2H3(14), C4H6(42); +! Matched reaction 89 C2H3 + C2H3 <=> C4H6-4 in R_Recombination/training +! This reaction matched rate rule [Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O_N-Sp-3CCSS#2R_Ext-1C-R] +! family: R_Recombination +C2H3(14)+C2H3(14)=C4H6(42) 3.615000e+13 0.000 0.000 + +! Reaction index: Chemkin #34; RMG #218 +! Template reaction: Disproportionation +! Flux pairs: C2H5(5), ethane(1); C4H7(29), C4H6(42); +! Estimated using template [C_rad/H2/Cs;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/Cd_Csrad] +! Euclidian distance = 3.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C2H5(5)+C4H7(29)=ethane(1)+C4H6(42) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #35; RMG #219 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H2/Cs;Cmethyl_Csrad] for rate rule [C_rad/H2/Cs;Cmethyl_Csrad/H/Cd] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +C2H5(5)+C4H7(45)=ethane(1)+C4H6(42) 6.900000e+13 -0.350 0.000 + +! Reaction index: Chemkin #36; RMG #234 +! Template reaction: Disproportionation +! Flux pairs: CH3(4), CH4(3); C4H7(29), C4H6(42); +! Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/Cd_Csrad] for rate rule [C_methyl;C/H2/Cd_Csrad] +! Euclidian distance = 3.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +CH3(4)+C4H7(29)=CH4(3)+C4H6(42) 2.000000e+10 0.000 0.000 + +! Reaction index: Chemkin #37; RMG #235 +! Template reaction: Disproportionation +! Estimated using template [Cs_rad;Cmethyl_Csrad/H/Cd] for rate rule [C_methyl;Cmethyl_Csrad/H/Cd] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +CH3(4)+C4H7(45)=CH4(3)+C4H6(42) 1.500000e+11 0.000 0.000 + +! Reaction index: Chemkin #38; RMG #243 +! Template reaction: Disproportionation +! Flux pairs: C2H3(14), C4H6(42); C4H7(29), C2H4(9); +! Estimated using average of templates [Y_rad_birad_trirad_quadrad;C/H2/Cd_Csrad] + [Cd_pri_rad;Cpri_Rrad] for rate rule [Cd_pri_rad;C/H2/Cd_Csrad] +! Euclidian distance = 3.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C2H3(14)+C4H7(29)=C2H4(9)+C4H6(42) 2.200000e+11 0.000 0.000 + +! Reaction index: Chemkin #39; RMG #244 +! Template reaction: Disproportionation +! Estimated using template [Cd_pri_rad;Cmethyl_Csrad] for rate rule [Cd_pri_rad;Cmethyl_Csrad/H/Cd] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +C2H3(14)+C4H7(45)=C2H4(9)+C4H6(42) 4.560000e+14 -0.700 0.000 + +! Reaction index: Chemkin #40; RMG #247 +! Template reaction: Disproportionation +! Flux pairs: H(6), H2(11); C4H7(29), C4H6(42); +! Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/Cd_Csrad] for rate rule [H_rad;C/H2/Cd_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +H(6)+C4H7(29)=H2(11)+C4H6(42) 2.000000e+10 0.000 0.000 + +! Reaction index: Chemkin #41; RMG #248 +! Template reaction: Disproportionation +! Estimated using average of templates [Y_rad;Cmethyl_Csrad/H/Cd] + [H_rad;Cmethyl_Csrad] for rate rule [H_rad;Cmethyl_Csrad/H/Cd] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +H(6)+C4H7(45)=H2(11)+C4H6(42) 1.274559e+12 0.000 0.000 + +! Reaction index: Chemkin #42; RMG #209 +! Template reaction: Intra_2+2_cycloaddition_Cd +! Flux pairs: C4H6(42), C4H6(88); +! Estimated using template [1,3-butadiene_backbone;C=C_1;C=C_2] for rate rule [1,3-butadiene_backbone;CdH2_1;CdH2_2] +! Euclidian distance = 1.4142135623730951 +! family: Intra_2+2_cycloaddition_Cd +C4H6(42)=C4H6(88) 4.999980e+11 0.056 29.257 + +! Reaction index: Chemkin #43; RMG #94 +! Template reaction: R_Recombination +! Flux pairs: C4H6(43), C4H7(29); H(6), C4H7(29); +! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N- +! Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_Sp-4R!H=3C_N-3C-inRing +! Total Standard Deviation in ln(k): 11.5401827615 +! Exact match found for rate rule [Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N- +! Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_Sp-4R!H=3C_N-3C-inRing] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: R_Recombination +H(6)+C4H6(43)=C4H7(29) 3.251960e+13 0.255 0.000 + +! Reaction index: Chemkin #44; RMG #107 +! Template reaction: Disproportionation +! From training reaction 5 used for Y_rad;Cmethyl_Csrad +! Exact match found for rate rule [Y_rad;Cmethyl_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 6.0 +! family: Disproportionation +C2H5(5)+C4H6(43)=C2H4(9)+C4H7(29) 1.314000e+15 -0.680 0.000 + +! Reaction index: Chemkin #45; RMG #120 +! Template reaction: Disproportionation +! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cds/H2_d_Crad] + [Y_rad;Cds/H2_d_Rrad] for rate rule [Y_rad;Cds/H2_d_Crad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 4.0 +! family: Disproportionation +C2H3(14)+C4H6(43)=C#C(27)+C4H7(29) 4.131060e+11 0.309 1.097 + +! Reaction index: Chemkin #46; RMG #154 +! Template reaction: R_Recombination +! Flux pairs: C4H6(43), C4H7(45); H(6), C4H7(45); +! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N- +! Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_Sp-4R!H=3C_N-3C-inRing +! Total Standard Deviation in ln(k): 11.5401827615 +! Exact match found for rate rule [Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N- +! Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_Sp-4R!H=3C_N-3C-inRing] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: R_Recombination +H(6)+C4H6(43)=C4H7(45) 3.251960e+13 0.255 0.000 + +! Reaction index: Chemkin #47; RMG #179 +! Template reaction: Disproportionation +! From training reaction 7 used for C_rad/H2/Cd;Cmethyl_Csrad +! Exact match found for rate rule [C_rad/H2/Cd;Cmethyl_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 6.0 +! family: Disproportionation +C2H5(5)+C4H6(43)=C2H4(9)+C4H7(45) 1.374000e+14 -0.350 -0.130 + +! Reaction index: Chemkin #48; RMG #200 +! Template reaction: Disproportionation +! Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [C_rad/H2/Cd;Cds/H2_d_Crad] +! Euclidian distance = 3.1622776601683795 +! Multiplied by reaction path degeneracy 4.0 +! family: Disproportionation +C2H3(14)+C4H6(43)=C#C(27)+C4H7(45) 1.640928e+07 1.877 -1.115 + +! Reaction index: Chemkin #49; RMG #275 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H2/Cd;Cpri_Rrad] for rate rule [C_rad/H2/Cd;C/H2/Cd_Csrad] +! Euclidian distance = 3.0 +! Multiplied by reaction path degeneracy 4.0 +! family: Disproportionation +C4H6(43)+C4H7(29)=C4H6(42)+C4H7(45) 5.800000e+12 0.000 -0.130 + +! Reaction index: Chemkin #50; RMG #276 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H2/Cd;Cmethyl_Csrad] for rate rule [C_rad/H2/Cd;Cmethyl_Csrad/H/Cd] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 6.0 +! family: Disproportionation +C4H6(43)+C4H7(45)=C4H6(42)+C4H7(45) 1.374000e+14 -0.350 -0.130 + +! Reaction index: Chemkin #51; RMG #312 +! Template reaction: Birad_recombination +! Flux pairs: C4H6(43), C4H6(88); +! Estimated using template [R4;C_rad_out_2H;Cpri_rad_out_2H] for rate rule [R4_SDS;C_rad_out_2H;Cpri_rad_out_2H] +! Euclidian distance = 1.0 +! family: Birad_recombination +C4H6(43)=C4H6(88) 1.620000e+12 -0.305 1.980 + +! Reaction index: Chemkin #52; RMG #348 +! Template reaction: 1,2-Birad_to_alkene +! Flux pairs: C4H6(43), C4H6(42); +! Matched reaction 5 C4H6 => C4H6-2 in 1,2-Birad_to_alkene/training +! This reaction matched rate rule [Y_12_01] +! family: 1,2-Birad_to_alkene +C4H6(43)=>C4H6(42) 5.010000e+07 0.000 0.000 + +! Reaction index: Chemkin #53; RMG #152 +! Template reaction: R_Addition_MultipleBond +! Flux pairs: C4H6(69), C4H7(45); H(6), C4H7(45); +! Matched reaction 2714 H + C4H6-4 <=> C4H7-13 in R_Addition_MultipleBond/training +! This reaction matched rate rule [Ca_Cds-HH;HJ] +! family: R_Addition_MultipleBond +H(6)+C4H6(69)=C4H7(45) 5.460000e+08 1.640 3.780 + +! Reaction index: Chemkin #54; RMG #342 +! Template reaction: Intra_Disproportionation +! Flux pairs: C4H6(43), C4H6(69); +! Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Intra_Disproportionation +C4H6(43)=C4H6(69) 1.487400e+09 1.045 15.153 + +! Reaction index: Chemkin #55; RMG #367 +! Template reaction: Disproportionation +! From training reaction 47 used for C_rad/H2/Cs;Cdpri_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;Cdpri_Csrad] +! Euclidian distance = 0 +! family: Disproportionation +C2H5(5)+C4H7(45)=ethane(1)+C4H6(69) 9.640000e+11 0.000 6.000 + +! Reaction index: Chemkin #56; RMG #370 +! Template reaction: Disproportionation +! Estimated using template [Cs_rad;Cdpri_Csrad] for rate rule [C_methyl;Cdpri_Csrad] +! Euclidian distance = 1.0 +! family: Disproportionation +CH3(4)+C4H7(45)=CH4(3)+C4H6(69) 3.354068e+12 0.000 6.000 + +! Reaction index: Chemkin #57; RMG #376 +! Template reaction: Disproportionation +! From training reaction 51 used for Cd_pri_rad;Cdpri_Csrad +! Exact match found for rate rule [Cd_pri_rad;Cdpri_Csrad] +! Euclidian distance = 0 +! family: Disproportionation +C2H3(14)+C4H7(45)=C2H4(9)+C4H6(69) 2.410000e+12 0.000 6.000 + +! Reaction index: Chemkin #58; RMG #382 +! Template reaction: Disproportionation +! Estimated using template [Y_rad;Cdpri_Csrad] for rate rule [H_rad;Cdpri_Csrad] +! Euclidian distance = 1.0 +! family: Disproportionation +H(6)+C4H7(45)=H2(11)+C4H6(69) 3.010000e+12 0.000 6.000 + +! Reaction index: Chemkin #59; RMG #361 +! Template reaction: R_Recombination +! Flux pairs: C4H5(144), C4H6(69); H(6), C4H6(69); +! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C_Ext-2C-R_Ext-3R!H-R +! Total Standard Deviation in ln(k): 11.5401827615 +! Exact match found for rate rule [Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C_Ext-2C-R_Ext-3R!H-R] +! Euclidian distance = 0 +! family: R_Recombination +H(6)+C4H5(144)=C4H6(69) 1.554090e+97 -24.703 0.000 + +! Reaction index: Chemkin #60; RMG #378 +! Template reaction: Disproportionation +! Estimated using template [Cd_rad;Cmethyl_Csrad] for rate rule [Cd_rad/NonDeC;Cmethyl_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +C2H5(5)+C4H5(144)=C2H4(9)+C4H6(69) 4.560000e+14 -0.700 0.000 + +! Reaction index: Chemkin #61; RMG #390 +! Template reaction: Disproportionation +! Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [Cd_rad/NonDeC;Cds/H2_d_Crad] +! Euclidian distance = 3.1622776601683795 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C2H3(14)+C4H5(144)=C#C(27)+C4H6(69) 8.204641e+06 1.877 -1.115 + +! Reaction index: Chemkin #62; RMG #407 +! Template reaction: Disproportionation +! Estimated using template [Cd_rad;Cpri_Rrad] for rate rule [Cd_rad/NonDeC;C/H2/Cd_Csrad] +! Euclidian distance = 3.605551275463989 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C4H5(144)+C4H7(29)=C4H6(69)+C4H6(42) 2.420000e+12 0.000 0.000 + +! Reaction index: Chemkin #63; RMG #410 +! Template reaction: Disproportionation +! Estimated using template [Cd_rad;Cmethyl_Csrad] for rate rule [Cd_rad/NonDeC;Cmethyl_Csrad/H/Cd] +! Euclidian distance = 2.23606797749979 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +C4H5(144)+C4H7(45)=C4H6(69)+C4H6(42) 4.560000e+14 -0.700 0.000 + +! Reaction index: Chemkin #64; RMG #425 +! Template reaction: H_Abstraction +! Flux pairs: C4H6(69), C4H5(144); C2H5(5), ethane(1); +! Estimated using an average for rate rule [Cd_allenic;C_rad/H2/Cs\H3] +! Euclidian distance = 0 +! family: H_Abstraction +C2H5(5)+C4H6(69)=ethane(1)+C4H5(144) 5.450000e-03 4.340 5.900 + +! Reaction index: Chemkin #65; RMG #436 +! Template reaction: H_Abstraction +! Flux pairs: C4H6(69), C4H5(144); C2H3(14), C2H4(9); +! Estimated using an average for rate rule [Cd_allenic;Cd_Cd\H2_pri_rad] +! Euclidian distance = 0 +! family: H_Abstraction +C2H3(14)+C4H6(69)=C2H4(9)+C4H5(144) 4.170000e-02 4.340 1.000 + +! Reaction index: Chemkin #66; RMG #442 +! Template reaction: H_Abstraction +! Flux pairs: C4H6(69), C4H5(144); H(6), H2(11); +! Estimated using an average for rate rule [Cd_allenic;H_rad] +! Euclidian distance = 0 +! family: H_Abstraction +H(6)+C4H6(69)=H2(11)+C4H5(144) 3.532500e+00 3.852 3.502 + +! Reaction index: Chemkin #67; RMG #69 +! Template reaction: R_Addition_MultipleBond +! Flux pairs: CH3(4), C3H5(32); C#C(27), C3H5(32); +! Matched reaction 2253 C2H2 + CH3 <=> C3H5-2 in R_Addition_MultipleBond/training +! This reaction matched rate rule [Ct-H_Ct-H;CsJ-HHH] +! family: R_Addition_MultipleBond +CH3(4)+C#C(27)=C3H5(32) 1.338000e+05 2.410 6.770 + +! Reaction index: Chemkin #68; RMG #84 +! Template reaction: R_Addition_MultipleBond +! Flux pairs: C2H3(14), C4H5(35); C#C(27), C4H5(35); +! Matched reaction 196 C2H2 + C2H3 <=> C4H5-8 in R_Addition_MultipleBond/training +! This reaction matched rate rule [Ct-H_Ct-H;CdsJ-H] +! family: R_Addition_MultipleBond +C#C(27)+C2H3(14)=C4H5(35) 1.168000e+07 1.997 5.452 + +! Reaction index: Chemkin #69; RMG #215 +! Template reaction: R_Recombination +! Flux pairs: C4H5(35), C4H6(42); H(6), C4H6(42); +! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C_3R!H->C +! Total Standard Deviation in ln(k): 6.83519320067 +! Exact match found for rate rule [Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C_3R!H->C] +! Euclidian distance = 0 +! family: R_Recombination +H(6)+C4H5(35)=C4H6(42) 9.988280e+13 0.006 0.000 + +! Reaction index: Chemkin #70; RMG #223 +! Template reaction: H_Abstraction +! Flux pairs: CH3(4), CH4(3); C4H6(42), C4H5(35); +! From training reaction 1567 used for Cd/H2/NonDeC;C_methyl +! Exact match found for rate rule [Cd/H2/NonDeC;C_methyl] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 4.0 +! family: H_Abstraction +CH3(4)+C4H6(42)=CH4(3)+C4H5(35) 3.432000e-02 4.340 20.710 + +! Reaction index: Chemkin #71; RMG #231 +! Template reaction: H_Abstraction +! Flux pairs: C2H5(5), ethane(1); C4H6(42), C4H5(35); +! From training reaction 344 used for Cd/H2/NonDeC;C_rad/H2/Cs\H3 +! Exact match found for rate rule [Cd/H2/NonDeC;C_rad/H2/Cs\H3] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 4.0 +! family: H_Abstraction +C2H5(5)+C4H6(42)=ethane(1)+C4H5(35) 6.320000e+02 3.130 18.000 + +! Reaction index: Chemkin #72; RMG #237 +! Template reaction: H_Abstraction +! Flux pairs: H(6), H2(11); C4H6(42), C4H5(35); +! From training reaction 217 used for Cd/H2/NonDeC;H_rad +! Exact match found for rate rule [Cd/H2/NonDeC;H_rad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 4.0 +! family: H_Abstraction +H(6)+C4H6(42)=H2(11)+C4H5(35) 2.400000e+02 3.620 11.266 + +! Reaction index: Chemkin #73; RMG #246 +! Template reaction: Disproportionation +! From training reaction 11 used for Cd_pri_rad;Cmethyl_Csrad +! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +C2H5(5)+C4H5(35)=C2H4(9)+C4H6(42) 4.560000e+14 -0.700 0.000 + +! Reaction index: Chemkin #74; RMG #256 +! Template reaction: H_Abstraction +! Flux pairs: C2H3(14), C2H4(9); C4H6(42), C4H5(35); +! Matched reaction 177 C4H6-3 + C2H3 <=> C2H4 + C4H5 in H_Abstraction/training +! This reaction matched rate rule [Cd/H2/NonDeC;Cd_Cd\H2_pri_rad] +! family: H_Abstraction +C2H3(14)+C4H6(42)=C2H4(9)+C4H5(35) 3.437000e-04 4.732 6.579 + +! Reaction index: Chemkin #75; RMG #265 +! Template reaction: Disproportionation +! Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [Cd_pri_rad;Cds/H2_d_Crad] +! Euclidian distance = 2.23606797749979 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C2H3(14)+C4H5(35)=C#C(27)+C4H6(42) 8.204641e+06 1.877 -1.115 + +! Reaction index: Chemkin #76; RMG #309 +! Template reaction: Disproportionation +! Estimated using average of templates [Y_rad_birad_trirad_quadrad;C/H2/Cd_Csrad] + [Cd_pri_rad;Cpri_Rrad] for rate rule [Cd_pri_rad;C/H2/Cd_Csrad] +! Euclidian distance = 3.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C4H5(35)+C4H7(29)=C4H6(42)+C4H6(42) 2.200000e+11 0.000 0.000 + +! Reaction index: Chemkin #77; RMG #310 +! Template reaction: Disproportionation +! Estimated using template [Cd_pri_rad;Cmethyl_Csrad] for rate rule [Cd_pri_rad;Cmethyl_Csrad/H/Cd] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +C4H5(35)+C4H7(45)=C4H6(42)+C4H6(42) 4.560000e+14 -0.700 0.000 + +! Reaction index: Chemkin #78; RMG #405 +! Template reaction: Disproportionation +! From training reaction 51 used for Cd_pri_rad;Cdpri_Csrad +! Exact match found for rate rule [Cd_pri_rad;Cdpri_Csrad] +! Euclidian distance = 0 +! family: Disproportionation +C4H5(35)+C4H7(45)=C4H6(69)+C4H6(42) 2.410000e+12 0.000 6.000 + +! Reaction index: Chemkin #79; RMG #466 +! Template reaction: Intra_R_Add_Exocyclic +! Flux pairs: C4H5(35), C4H5(185); +! From training reaction 14 used for R4_D_D;doublebond_intra_2H_pri;radadd_intra_cdsingleH +! Exact match found for rate rule [R4_D_D;doublebond_intra_2H_pri;radadd_intra_cdsingleH] +! Euclidian distance = 0 +! family: Intra_R_Add_Exocyclic +C4H5(35)=C4H5(185) 2.540000e+10 0.690 25.170 + +END + diff --git a/examples/scripts/standardizeModelSpeciesNames/Models/minimal_species_dictionary.txt b/examples/scripts/standardizeModelSpeciesNames/Models/minimal_species_dictionary.txt new file mode 100644 index 00000000000..d9cf2f56953 --- /dev/null +++ b/examples/scripts/standardizeModelSpeciesNames/Models/minimal_species_dictionary.txt @@ -0,0 +1,248 @@ +Ar +1 Ar u0 p4 c0 + +He +1 He u0 p1 c0 + +Ne +1 Ne u0 p4 c0 + +N2 +1 N u0 p1 c0 {2,T} +2 N u0 p1 c0 {1,T} + +ethane(1) +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +CH3(4) +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +C2H5(5) +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +CH4(3) +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +H(6) +multiplicity 2 +1 H u1 p0 c0 + +C2H4(9) +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +H2(11) +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +C3H7(16) +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u1 p0 c0 {1,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +C2H3(14) +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u1 p0 c0 {1,D} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +C#C(27) +1 C u0 p0 c0 {2,T} {3,S} +2 C u0 p0 c0 {1,T} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +C2H2(31) +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p1 c0 {1,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +C4H7(29) +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,D} {7,S} +3 C u1 p0 c0 {1,S} {8,S} {9,S} +4 C u0 p0 c0 {2,D} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C4H7(41) +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 C u1 p0 c0 {1,S} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C4H7(33) +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,D} {10,S} +4 C u1 p0 c0 {3,D} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} + +C4H7(45) +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {8,S} +3 C u0 p0 c0 {2,D} {4,S} {9,S} +4 C u1 p0 c0 {3,S} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C4H6(42) +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +C4H6(88) +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {4,D} {9,S} +4 C u0 p0 c0 {2,S} {3,D} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} + +C4H6(43) +multiplicity 3 +1 C u0 p0 c0 {2,D} {3,S} {5,S} +2 C u0 p0 c0 {1,D} {4,S} {6,S} +3 C u1 p0 c0 {1,S} {7,S} {8,S} +4 C u1 p0 c0 {2,S} {9,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +C4H6(69) +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {4,D} {9,S} {10,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +C4H5(144) +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u1 p0 c0 {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,T} +4 C u0 p0 c0 {2,S} {3,T} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} + +C3H5(32) +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u1 p0 c0 {2,D} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} + +C4H5(35) +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 C u1 p0 c0 {2,D} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} + +C4H5(185) +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {1,S} {2,D} {7,S} +4 C u1 p0 c0 {1,S} {8,S} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + diff --git a/examples/scripts/standardizeModelSpeciesNames/Models/superminimal_chem.inp b/examples/scripts/standardizeModelSpeciesNames/Models/superminimal_chem.inp new file mode 100644 index 00000000000..b0799a6c0ca --- /dev/null +++ b/examples/scripts/standardizeModelSpeciesNames/Models/superminimal_chem.inp @@ -0,0 +1,279 @@ +ELEMENTS + H + D /2.014/ + T /3.016/ + C + CI /13.003/ + O + OI /18.000/ + N + Ne + Ar + He + Si + S + Cl + X /195.083/ +END + +SPECIES + Ar ! Ar + He ! He + Ne ! Ne + N2 ! N2 + H2(1) ! H2(1) + O2(2) ! O2(2) + H(3) ! H(3) + HO2(4) ! [O]O(4) + OH(D)(5) ! OH(D)(5) + O(T)(6) ! O(T)(6) + OO(7) ! OO(7) + H2O(10) ! H2O(10) +END + + + +THERM ALL + 300.000 1000.000 5000.000 + +! Thermo library: primaryThermoLibrary +Ar Ar 1 G 200.000 6000.000 1000.00 1 + 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-7.45375000E+02 4.37967000E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-7.45375000E+02 4.37967000E+00 4 + +! Thermo library: primaryThermoLibrary +He He 1 G 200.000 6000.000 1000.00 1 + 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-7.45375000E+02 9.28724000E-01 2.50000000E+00 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-7.45375000E+02 9.28724000E-01 4 + +! Thermo library: primaryThermoLibrary +Ne Ne 1 G 200.000 6000.000 1000.00 1 + 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-7.45375000E+02 3.35532000E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-7.45375000E+02 3.35532000E+00 4 + +! Thermo library: primaryThermoLibrary +N2 N 2 G 200.000 6000.000 1000.00 1 + 2.95258000E+00 1.39690000E-03-4.92632000E-07 7.86010000E-11-4.60755000E-15 2 +-9.23949000E+02 5.87189000E+00 3.53101000E+00-1.23661000E-04-5.02999000E-07 3 + 2.43531000E-09-1.40881000E-12-1.04698000E+03 2.96747000E+00 4 + +! Thermo library: primaryThermoLibrary +H2(1) H 2 G 100.000 5000.000 1959.08 1 + 2.78816583E+00 5.87640942E-04 1.59010417E-07-5.52739026E-11 4.34310984E-15 2 +-5.96144270E+02 1.12732655E-01 3.43536412E+00 2.12710353E-04-2.78625043E-07 3 + 3.40267167E-10-7.76031998E-14-1.03135984E+03-3.90841732E+00 4 + +! Thermo library: primaryThermoLibrary +O2(2) O 2 G 100.000 5000.000 1074.56 1 + 3.15382425E+00 1.67803802E-03-7.69971022E-07 1.51274714E-10-1.08781801E-14 2 +-1.04081878E+03 6.16753884E+00 3.53732181E+00-1.21570930E-03 5.31617826E-06 3 +-4.89443424E-09 1.45845042E-12-1.03858846E+03 4.68368406E+00 4 + +! Thermo library: primaryThermoLibrary +H(3) H 1 G 100.000 5000.000 3459.60 1 + 2.49999999E+00 9.20455546E-12-3.58608293E-15 6.15198922E-19-3.92041801E-23 2 + 2.54742178E+04-4.44972842E-01 2.50000000E+00 9.24384602E-15-1.36779837E-17 3 + 6.66184769E-21-1.00106912E-24 2.54742178E+04-4.44972896E-01 4 + +! Thermo group additivity estimation: group(O2s-OsH) + group(O2s-OsH) + radical(HOOJ) +HO2(4) O 2H 1 G 100.000 5000.000 932.13 1 + 3.21021575E+00 3.67945961E-03-1.27703899E-06 2.18050820E-10-1.46342588E-14 2 +-9.10359190E+02 8.18304670E+00 4.04595233E+00-1.73474005E-03 1.03769950E-05 3 +-1.02207268E-08 3.34930151E-12-9.86754562E+02 4.63578650E+00 4 + +! Thermo library: primaryThermoLibrary +OH(D)(5) O 1H 1 G 100.000 5000.000 1145.75 1 + 3.07194246E+00 6.04011411E-04-1.39759127E-08-2.13451563E-11 2.48070095E-15 2 + 3.57938557E+03 4.57798500E+00 3.51456768E+00 2.92814373E-05-5.32176582E-07 3 + 1.01950588E-09-3.85951152E-13 3.41425421E+03 2.10435015E+00 4 + +! Thermo library: primaryThermoLibrary +O(T)(6) O 1 G 100.000 5000.000 3459.60 1 + 2.49999999E+00 9.20455546E-12-3.58608293E-15 6.15198922E-19-3.92041801E-23 2 + 2.92302441E+04 5.12616433E+00 2.50000000E+00 9.24384602E-15-1.36779837E-17 3 + 6.66184769E-21-1.00106912E-24 2.92302441E+04 5.12616427E+00 4 + +! Thermo group additivity estimation: group(O2s-OsH) + group(O2s-OsH) +OO(7) O 2H 2 G 100.000 5000.000 908.86 1 + 5.41576461E+00 2.61012083E-03-4.39915287E-07 4.91143478E-11-3.35235545E-15 2 +-1.83029432E+04-4.02235599E+00 3.73136642E+00 3.35060430E-03 9.35072698E-06 3 +-1.52105192E-08 6.41611128E-12-1.77211712E+04 5.45907862E+00 4 + +! Thermo library: primaryThermoLibrary +H2O(10) O 1H 2 G 100.000 5000.000 1130.24 1 + 2.84324866E+00 2.75108838E-03-7.81033120E-07 1.07244016E-10-5.79395308E-15 2 +-2.99586120E+04 5.91043011E+00 4.05763610E+00-7.87938871E-04 2.90878480E-06 3 +-1.47520039E-09 2.12847506E-13-3.02815866E+04-3.11365027E-01 4 + +END + + + +REACTIONS KCAL/MOLE MOLES + +! Reaction index: Chemkin #1; RMG #1 +! Template reaction: R_Recombination +! Flux pairs: H(3), H2(1); H(3), H2(1); +! Matched reaction 56 H + H <=> H2 in R_Recombination/training +! This reaction matched rate rule [Root_1R->H_N-2R-inRing_2R->H] +! family: R_Recombination +H(3)+H(3)=H2(1) 5.450000e+10 0.000 1.500 +DUPLICATE + +! Reaction index: Chemkin #2; RMG #4 +! Template reaction: R_Recombination +! Flux pairs: H(3), H2(1); H(3), H2(1); +! Matched reaction 56 H + H <=> H2 in R_Recombination/training +! This reaction matched rate rule [Root_1R->H_N-2R-inRing_2R->H] +! family: R_Recombination +H(3)+H(3)=H2(1) 5.450000e+10 0.000 1.500 +DUPLICATE + +! Reaction index: Chemkin #3; RMG #2 +! Template reaction: H_Abstraction +! Flux pairs: O2(2), HO2(4); H2(1), H(3); +! Matched reaction 306 H2 + O2 <=> HO2_r12 + H in H_Abstraction/training +! This reaction matched rate rule [H2;O2b] +! family: H_Abstraction +O2(2)+H2(1)=H(3)+HO2(4) 2.900000e+14 0.000 56.640 + +! Reaction index: Chemkin #4; RMG #3 +! Template reaction: R_Recombination +! Flux pairs: H(3), HO2(4); O2(2), HO2(4); +! Matched reaction 104 O2 + H <=> HO2-2 in R_Recombination/training +! This reaction matched rate rule [Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_N-2CNO->C_Ext-2NO-R_N-2NO->N_N-3R!H->C] +! family: R_Recombination +O2(2)+H(3)=HO2(4) 8.790000e+10 1.000 0.450 + +! Reaction index: Chemkin #5; RMG #6 +! Template reaction: H_Abstraction +! Flux pairs: OO(7), HO2(4); H(3), H2(1); +! Estimated using average of templates [O/H/NonDeO;H_rad] + [H2O2;Y_rad] for rate rule [H2O2;H_rad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +H(3)+OO(7)=HO2(4)+H2(1) 1.235020e+06 1.634 6.086 + +! Reaction index: Chemkin #6; RMG #8 +! Template reaction: R_Recombination +! Flux pairs: HO2(4), OO(7); H(3), OO(7); +! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_N-2CNO->C_Ext-2NO-R_N-2NO->N_N-3R!H->C +! Total Standard Deviation in ln(k): 11.5401827615 +! Exact match found for rate rule [Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_N-2CNO->C_Ext-2NO-R_N-2NO->N_N-3R!H->C] +! Euclidian distance = 0 +! family: R_Recombination +H(3)+HO2(4)=OO(7) 5.250690e+09 1.273 0.000 + +! Reaction index: Chemkin #7; RMG #9 +! Template reaction: H_Abstraction +! Flux pairs: HO2(4), OO(7); HO2(4), O2(2); +! Matched reaction 405 HO2_r3 + HO2_r12 <=> H2O2 + O2 in H_Abstraction/training +! This reaction matched rate rule [Orad_O_H;O_rad/NonDeO] +! family: H_Abstraction +HO2(4)+HO2(4)=O2(2)+OO(7) 1.750000e+10 0.000 -3.275 + +! Reaction index: Chemkin #8; RMG #11 +! Template reaction: R_Recombination +! Flux pairs: OH(D)(5), OO(7); OH(D)(5), OO(7); +! Matched reaction 96 OH + OH <=> H2O2 in R_Recombination/training +! This reaction matched rate rule [Root_N-1R->H_N-1CClNOSSi->N_1COS->O_N-2R->C] +! family: R_Recombination +OH(D)(5)+OH(D)(5)=OO(7) 7.850000e+12 0.000 0.000 + +! Reaction index: Chemkin #9; RMG #13 +! Template reaction: H_Abstraction +! Flux pairs: OH(D)(5), H2O(10); H2(1), H(3); +! Matched reaction 312 H2 + OH <=> H2O_p + H_p in H_Abstraction/training +! This reaction matched rate rule [H2;O_pri_rad] +! family: H_Abstraction +OH(D)(5)+H2(1)=H(3)+H2O(10) 1.820000e+09 1.210 20.070 + +! Reaction index: Chemkin #10; RMG #17 +! Template reaction: R_Recombination +! Flux pairs: OH(D)(5), H2O(10); H(3), H2O(10); +! Matched reaction 64 H + OH <=> H2O in R_Recombination/training +! This reaction matched rate rule [Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_N-2CNO->C] +! family: R_Recombination +H(3)+OH(D)(5)=H2O(10) 1.620000e+14 0.000 0.150 + +! Reaction index: Chemkin #11; RMG #18 +! Template reaction: H_Abstraction +! Flux pairs: H2O(10), OH(D)(5); O2(2), HO2(4); +! Matched reaction 379 H2O + O2 <=> HO2_r12 + OH_p23 in H_Abstraction/training +! This reaction matched rate rule [Orad_O_H;O_pri_rad] +! family: H_Abstraction +O2(2)+H2O(10)=OH(D)(5)+HO2(4) 9.300000e+12 0.000 74.120 + +! Reaction index: Chemkin #12; RMG #21 +! Template reaction: H_Abstraction +! Flux pairs: OH(D)(5), H2O(10); OO(7), HO2(4); +! Estimated using average of templates [O/H/NonDeO;O_pri_rad] + [H2O2;O_rad] for rate rule [H2O2;O_pri_rad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +OH(D)(5)+OO(7)=HO2(4)+H2O(10) 4.994995e+05 1.927 6.325 + +! Reaction index: Chemkin #13; RMG #5 +! Template reaction: Birad_R_Recombination +! Flux pairs: OH(D)(5), HO2(4); O(T)(6), HO2(4); +! Estimated using template [O_rad;O_birad] for rate rule [O_pri_rad;O_birad] +! Euclidian distance = 1.0 +! family: Birad_R_Recombination +O(T)(6)+OH(D)(5)=HO2(4) 1.548026e+07 1.880 1.235 +DUPLICATE + +! Reaction index: Chemkin #14; RMG #12 +! Template reaction: Birad_R_Recombination +! Flux pairs: H(3), OH(D)(5); O(T)(6), OH(D)(5); +! Matched reaction 4 H + O <=> HO in Birad_R_Recombination/training +! This reaction matched rate rule [H_rad;O_birad] +! family: Birad_R_Recombination +O(T)(6)+H(3)=OH(D)(5) 1.000000e+13 0.000 0.000 + +! Reaction index: Chemkin #15; RMG #14 +! Template reaction: H_Abstraction +! Flux pairs: HO2(4), O2(2); O(T)(6), OH(D)(5); +! Estimated using average of templates [X_H;O_atom_triplet] + [Orad_O_H;Y_rad_birad_trirad_quadrad] for rate rule [Orad_O_H;O_atom_triplet] +! Euclidian distance = 2.0 +! family: H_Abstraction +O(T)(6)+HO2(4)=O2(2)+OH(D)(5) 3.680392e+09 0.678 5.899 + +! Reaction index: Chemkin #16; RMG #16 +! Template reaction: H_Abstraction +! Flux pairs: H2(1), H(3); O(T)(6), OH(D)(5); +! Matched reaction 285 H2 + O_rad <=> HO + H in H_Abstraction/training +! This reaction matched rate rule [OH_rad_H;H_rad] +! family: H_Abstraction +O(T)(6)+H2(1)=H(3)+OH(D)(5) 3.400000e+08 1.500 22.950 + +! Reaction index: Chemkin #17; RMG #19 +! Template reaction: H_Abstraction +! Flux pairs: OO(7), HO2(4); O(T)(6), OH(D)(5); +! Estimated using template [O/H/NonDeO;O_atom_triplet] for rate rule [H2O2;O_atom_triplet] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +O(T)(6)+OO(7)=OH(D)(5)+HO2(4) 1.740000e+13 0.000 4.750 + +! Reaction index: Chemkin #18; RMG #22 +! Template reaction: H_Abstraction +! Flux pairs: H2O(10), OH(D)(5); O(T)(6), OH(D)(5); +! Matched reaction 380 H2O + O_rad <=> HO + OH_p23 in H_Abstraction/training +! This reaction matched rate rule [OH_rad_H;O_pri_rad] +! family: H_Abstraction +O(T)(6)+H2O(10)=OH(D)(5)+OH(D)(5) 5.260000e+09 1.200 17.830 + +! Reaction index: Chemkin #19; RMG #25 +! Template reaction: Birad_R_Recombination +! Flux pairs: O(T)(6), HO2(4); OH(D)(5), HO2(4); +! Estimated using template [O_rad;O_birad] for rate rule [O_pri_rad;O_birad] +! Euclidian distance = 1.0 +! family: Birad_R_Recombination +O(T)(6)+OH(D)(5)=HO2(4) 1.548026e+07 1.880 1.235 +DUPLICATE + +END + diff --git a/examples/scripts/standardizeModelSpeciesNames/Models/superminimal_species_dictionary.txt b/examples/scripts/standardizeModelSpeciesNames/Models/superminimal_species_dictionary.txt new file mode 100644 index 00000000000..910547a04c3 --- /dev/null +++ b/examples/scripts/standardizeModelSpeciesNames/Models/superminimal_species_dictionary.txt @@ -0,0 +1,52 @@ +Ar +1 Ar u0 p4 c0 + +He +1 He u0 p1 c0 + +Ne +1 Ne u0 p4 c0 + +N2 +1 N u0 p1 c0 {2,T} +2 N u0 p1 c0 {1,T} + +H2(1) +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +O2(2) +multiplicity 3 +1 O u1 p2 c0 {2,S} +2 O u1 p2 c0 {1,S} + +H(3) +multiplicity 2 +1 H u1 p0 c0 + +HO2(4) +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} + +OO(7) +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +OH(D)(5) +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} + +H2O(10) +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +O(T)(6) +multiplicity 3 +1 O u2 p2 c0 + diff --git a/examples/scripts/standardizeModelSpeciesNames/run.sh b/examples/scripts/standardizeModelSpeciesNames/run.sh new file mode 100644 index 00000000000..08e91359b57 --- /dev/null +++ b/examples/scripts/standardizeModelSpeciesNames/run.sh @@ -0,0 +1,4 @@ +#!/bin/bash + +# standardize species names for the two models +python ../../../scripts/standardizeModelSpeciesNames.py --model1 Models/minimal_chem.inp Models/minimal_species_dictionary.txt --model2 Models/superminimal_chem.inp Models/superminimal_species_dictionary.txt