diff --git a/src/examples/runs/atmospheric_chemistry/uci_col/input_conditions.yaml b/src/examples/runs/atmospheric_chemistry/uci_col/input_conditions.yaml new file mode 100644 index 0000000..cc07b08 --- /dev/null +++ b/src/examples/runs/atmospheric_chemistry/uci_col/input_conditions.yaml @@ -0,0 +1,312 @@ +NCAR-version: v1.0 +environmental_conditions: + pressure: + units: Pa + initial_value: [49400.61649319692] + temperature: + units: K + initial_value: [268.4789816888424] +model_info: + chemistry_time_step: + units: min + value: 1.0 + evolving_conditions: + exist: 'false' + output_time_step: + units: min + value: 1.0 + simulation_length: + units: hr + value: 3.0 +initial_state: + O3: + initial_value: [1.8293781679977127e-08] + units: mol m-3 + OH: + initial_value: [4.4093986329649673e-13] + units: mol m-3 + HO2: + initial_value: [2.0262831270359995e-11] + units: mol m-3 + H2O2: + initial_value: [2.677666013833127e-10] + units: mol m-3 + CH2O: + initial_value: [2.62856364508683e-10] + units: mol m-3 + CH3O2: + initial_value: [2.402495339393193e-11] + units: mol m-3 + CH3OOH: + initial_value: [5.862617079397101e-10] + units: mol m-3 + NO: + initial_value: [6.959729988188713e-12] + units: mol m-3 + NO2: + initial_value: [4.653663398826134e-12] + units: mol m-3 + NO3: + initial_value: [1.0784520294421088e-16] + units: mol m-3 + N2O5: + initial_value: [2.1222088673751965e-17] + units: mol m-3 + HNO3: + initial_value: [8.330271709695266e-12] + units: mol m-3 + HO2NO2: + initial_value: [1.0892505772352609e-12] + units: mol m-3 + PAN: + initial_value: [1.0729788866946249e-10] + units: mol m-3 + CO: + initial_value: [7.77226449617103e-08] + units: mol m-3 + C2H6: + initial_value: [2.9475807291423165e-10] + units: mol m-3 + C3H8: + initial_value: [1.8943872660464735e-11] + units: mol m-3 + C2H4: + initial_value: [3.625726429155284e-11] + units: mol m-3 + ROHO2: + initial_value: [3.414701128594391e-13] + units: mol m-3 + CH3COCH3: + initial_value: [3.006145968744844e-10] + 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[5.099751091935774e-06] + r_21: + value: [5.099751091935774e-06] diff --git a/src/examples/runs/atmospheric_chemistry/uci_col/input_conditions_col.yaml b/src/examples/runs/atmospheric_chemistry/uci_col/input_conditions_col.yaml new file mode 100644 index 0000000..d8b4c98 --- /dev/null +++ b/src/examples/runs/atmospheric_chemistry/uci_col/input_conditions_col.yaml @@ -0,0 +1,3071 @@ +NCAR-version: v1.0 +environmental_conditions: + pressure: + units: Pa + initial_value: [12.361144464006975, 18.19147854051776, 26.74285052374002, + 39.23797428743863, 57.39606178419602, 83.5792188221942, 120.92949586843208, + 173.4437635628288, 245.9034803229143, 343.5597351946924, 471.4998332947841, + 633.7181293239137, 832.0765794305455, 1065.5023096474308, 1329.8114723777749, + 1618.3803487771584, 1923.5455601758738, 2238.2884825452006, 2557.646832718642, + 2879.458853709195, 3204.3600307494207, 3535.2270176213465, 3876.380303307479, + 4232.820259702469, 4609.657062233963, 5011.779996521295, 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b/src/examples/runs/atmospheric_chemistry/uci_col/input_conditions_explicit_part_multi_col.yaml new file mode 100644 index 0000000..cd0767c --- /dev/null +++ b/src/examples/runs/atmospheric_chemistry/uci_col/input_conditions_explicit_part_multi_col.yaml @@ -0,0 +1,1748 @@ +NCAR-version: v1.0 +environmental_conditions: + pressure: + units: Pa + initial_value: [12.361144464006975, 18.19147854051776, 26.74285052374002, + 39.23797428743863, 57.39606178419602, 83.5792188221942, 120.92949586843208, + 173.4437635628288, 245.9034803229143, 343.5597351946924, 471.4998332947841, + 633.7181293239137, 832.0765794305455, 1065.5023096474308, 1329.8114723777749, + 1618.3803487771584, 1923.5455601758738, 2238.2884825452006, 2557.646832718642, + 2879.458853709195, 3204.3600307494207, 3535.2270176213465, 3876.380303307479, + 4232.820259702469, 4609.657062233963, 5011.779996521295, 5443.735396330766, + 5909.749704049818, 6413.832505374885, 6959.908688413749, 7551.947650002821, + 8194.07409111031, 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+./runNetProductionRates_stratosphere.sh diff --git a/src/examples/runs/atmospheric_chemistry/uci_col/runModel.sh b/src/examples/runs/atmospheric_chemistry/uci_col/runModel.sh new file mode 100755 index 0000000..f78bd0e --- /dev/null +++ b/src/examples/runs/atmospheric_chemistry/uci_col/runModel.sh @@ -0,0 +1,18 @@ +exec=$TCHEM_INSTALL_PATH/examples/TChem_AtmosphericChemistryE3SM.implicit_euler.x +input=$TCHEM_INSTALL_PATH/examples/runs/atmospheric_chemistry/uci_col/uci_v2_test3.yaml +inputFile=$TCHEM_INSTALL_PATH/examples/runs/atmospheric_chemistry/uci_col/input_conditions_multi_col.yaml +run_this="$exec --chemfile=$input \ + --inputfile=$inputFile \ + --outputfile=full_gas.dat \ + --time-iterations-per-interval=100 \ + --tol-time=1e-6 \ + --dtmin=1800 \ + --dtmax=1800 \ + --tend=1800 \ + --atol-newton=1e-18 \ + --rtol-newton=1e-8 \ + --max-newton-iterations=20 \ + --max-time-iterations=20000" + +echo $run_this +eval $run_this diff --git a/src/examples/runs/atmospheric_chemistry/uci_col/runModel_stratosphere.sh b/src/examples/runs/atmospheric_chemistry/uci_col/runModel_stratosphere.sh new file mode 100755 index 0000000..afed528 --- /dev/null +++ b/src/examples/runs/atmospheric_chemistry/uci_col/runModel_stratosphere.sh @@ -0,0 +1,18 @@ +exec=$TCHEM_INSTALL_PATH/examples/TChem_AtmosphericChemistryE3SM.explicit_euler.x +input=$TCHEM_INSTALL_PATH/examples/runs/atmospheric_chemistry/uci_col/uci_explicit_mech.yaml +inputFile=$TCHEM_INSTALL_PATH/examples/runs/atmospheric_chemistry/uci_col/input_conditions_explicit_part_multi_col.yaml +run_this="$exec --chemfile=$input \ + --inputfile=$inputFile \ + --outputfile=full_gas_stratosphere.dat \ + --time-iterations-per-interval=100 \ + --tol-time=1e-6 \ + --dtmin=1800 \ + --dtmax=1800 \ + --tend=1800 \ + --atol-newton=1e-18 \ + --rtol-newton=1e-8 \ + --max-newton-iterations=20 \ + --max-time-iterations=20000" + +echo $run_this +eval $run_this diff --git a/src/examples/runs/atmospheric_chemistry/uci_col/runNetProductionRates.sh b/src/examples/runs/atmospheric_chemistry/uci_col/runNetProductionRates.sh new file mode 100755 index 0000000..bfc1d90 --- /dev/null +++ b/src/examples/runs/atmospheric_chemistry/uci_col/runNetProductionRates.sh @@ -0,0 +1,9 @@ +exec=$TCHEM_INSTALL_PATH/examples/TChem_NetProductionRates.x +input=$TCHEM_INSTALL_PATH/examples/runs/atmospheric_chemistry/uci_col/uci_v2_test3.yaml +inputFile=$TCHEM_INSTALL_PATH/examples/runs/atmospheric_chemistry/uci_col/input_conditions_multi_col.yaml +run_this="$exec --chemfile=$input \ + --inputfile=$inputFile \ + --outputfile=net_production_rates.dat" + +echo $run_this +eval $run_this diff --git a/src/examples/runs/atmospheric_chemistry/uci_col/runNetProductionRates_stratosphere.sh b/src/examples/runs/atmospheric_chemistry/uci_col/runNetProductionRates_stratosphere.sh new file mode 100755 index 0000000..61ad971 --- /dev/null +++ b/src/examples/runs/atmospheric_chemistry/uci_col/runNetProductionRates_stratosphere.sh @@ -0,0 +1,9 @@ +exec=$TCHEM_INSTALL_PATH/examples/TChem_NetProductionRates.x +input=$TCHEM_INSTALL_PATH/examples/runs/atmospheric_chemistry/uci_col/uci_explicit_mech.yaml +inputFile=$TCHEM_INSTALL_PATH/examples/runs/atmospheric_chemistry/uci_col/input_conditions_explicit_part_multi_col.yaml +run_this="$exec --chemfile=$input \ + --inputfile=$inputFile \ + --outputfile=net_production_rates_stratosphere.dat" + +echo $run_this +eval $run_this diff --git a/src/examples/runs/atmospheric_chemistry/uci_col/runRateofProgress.sh b/src/examples/runs/atmospheric_chemistry/uci_col/runRateofProgress.sh new file mode 100755 index 0000000..4728ecc --- /dev/null +++ b/src/examples/runs/atmospheric_chemistry/uci_col/runRateofProgress.sh @@ -0,0 +1,9 @@ +exec=$TCHEM_INSTALL_PATH/examples/TChem_RateofProgress.x +input=$TCHEM_INSTALL_PATH/examples/runs/atmospheric_chemistry/uci_col/uci_v2_test3.yaml +inputFile=$TCHEM_INSTALL_PATH/examples/runs/atmospheric_chemistry/uci_col/input_conditions_multi_col.yaml +run_this="$exec --chemfile=$input \ + --inputfile=$inputFile \ + --outputfile=rate_of_progress.dat" + +echo $run_this +eval $run_this diff --git a/src/examples/runs/atmospheric_chemistry/uci_col/uci_explicit_mech.yaml b/src/examples/runs/atmospheric_chemistry/uci_col/uci_explicit_mech.yaml new file mode 100644 index 0000000..f1b9646 --- /dev/null +++ b/src/examples/runs/atmospheric_chemistry/uci_col/uci_explicit_mech.yaml @@ -0,0 +1,103 @@ +NCAR-version: v1.0 +model_info: + chemistry_time_step: + units: min + value: 1.0 + evolving_conditions: + exist: 'false' + output_time_step: + units: min + value: 1.0 + simulation_length: + units: hr + value: 3.0 +reactions: +- coefficients: + A: 1.286e-07 + C: 0 + type: ARRHENIUS + id: '87' + reactants: + E90: 1 + products: {} +- coefficients: + A: 9.6e-12 + C: -234 + type: ARRHENIUS + adjust_reaction: + - M + id: '88' + reactants: + DMS: 1 + OH: 1 + products: + SO2: 1 +- coefficients: + k0_A: 3.57e-43 + k0_B: 0 + k0_C: 7810 + Fc: 1 + kinf_A: 3.0909090909090913e-12 + kinf_B: 0 + kinf_C: 350 + type: JPL + note: usr_DMS_OH + adjust_reaction: + - M + - M + id: '89' + reactants: + DMS: 1 + OH: 1 + products: + SO2: 0.5 + HO2: 0.5 +- coefficients: + k0_A: 3e-31 + k0_B: -3.3 + k0_C: 0 + Fc: 0.6 + N: 1.0 + kinf_A: 1.5e-12 + kinf_B: 0 + kinf_C: 0 + type: JPL + note: usr_SO2_OH + adjust_reaction: + - M + - M + id: '90' + reactants: + SO2: 1 + OH: 1 + products: + H2SO4: 1 +- coefficients: + A: 1.9e-13 + C: 520 + type: ARRHENIUS + adjust_reaction: + - M + id: '91' + reactants: + DMS: 1 + NO3: 1 + products: + SO2: 1 + HNO3: 1 +species: +- description: '' + name: E90 +- description: '' + name: DMS +- description: '' + name: SO2 +- description: '' + name: H2SO4 +constant_species: +- description: '' + name: OH +- description: '' + name: NO3 +- description: invariant species + name: M diff --git a/src/examples/runs/atmospheric_chemistry/uci_col/uci_v2_test3.yaml b/src/examples/runs/atmospheric_chemistry/uci_col/uci_v2_test3.yaml new file mode 100644 index 0000000..a80e166 --- /dev/null +++ b/src/examples/runs/atmospheric_chemistry/uci_col/uci_v2_test3.yaml @@ -0,0 +1,1488 @@ +NCAR-version: v1.0 +model_info: + chemistry_time_step: + units: min + value: 1.0 + evolving_conditions: + exist: 'false' + output_time_step: + units: min + value: 1.0 + simulation_length: + units: hr + value: 3.0 +reactions: +- coefficients: + A: 0 + note: PHOTOLYSIS (A := photolysis rate) + type: PHOTO_RATE + id: '1' + reactants: + O3: 1 + products: + O3: 1 +- coefficients: + A: 0 + note: PHOTOLYSIS (A := photolysis rate) + type: PHOTO_RATE + id: '2' + reactants: + O2: 1 + products: + O3: 2.0 +- coefficients: + A: 0 + note: PHOTOLYSIS (A := photolysis rate) + type: PHOTO_RATE + id: '3' + reactants: + H2O2: 1 + products: + OH: 2.0 +- coefficients: + A: 0 + note: PHOTOLYSIS (A := photolysis rate) + type: PHOTO_RATE + id: '4' + reactants: + CH2O: 1 + products: + CO: 1 + HO2: 2.0 +- coefficients: + A: 0 + note: PHOTOLYSIS (A := photolysis rate) + type: PHOTO_RATE + id: '5' + reactants: + CH2O: 1 + products: + CO: 1 + H2: 1 +- coefficients: + A: 0 + note: PHOTOLYSIS (A := photolysis rate) + type: PHOTO_RATE + id: '6' + reactants: + CH3OOH: 1 + products: + CH2O: 1 + HO2: 1 + OH: 1 +- coefficients: + A: 0 + note: PHOTOLYSIS (A := photolysis rate) + type: PHOTO_RATE + id: '7' + reactants: + C2H5OOH: 1 + products: + CH3CHO: 1 + HO2: 1 + OH: 1 +- coefficients: + A: 0 + note: PHOTOLYSIS (A := photolysis rate) + type: PHOTO_RATE + id: '8' + reactants: + NO2: 1 + products: + NO: 1 + O3: 1 +- coefficients: + A: 0 + note: PHOTOLYSIS (A := photolysis rate) + type: PHOTO_RATE + id: '9' + reactants: + NO3: 1 + products: + NO2: 1 + O3: 1 +- coefficients: + A: 0 + note: PHOTOLYSIS (A := photolysis rate) + type: PHOTO_RATE + id: '10' + reactants: + NO3: 1 + products: + NO: 1 +- coefficients: + A: 0 + note: PHOTOLYSIS (A := photolysis rate) + type: PHOTO_RATE + id: '11' + reactants: + N2O5: 1 + products: + NO2: 1 + NO3: 1 +- coefficients: + A: 0 + note: PHOTOLYSIS (A := photolysis rate) + type: PHOTO_RATE + id: '12' + reactants: + N2O5: 1 + products: + NO: 1 + O3: 1 + NO3: 1 +- coefficients: + A: 0 + note: PHOTOLYSIS (A := photolysis rate) + type: PHOTO_RATE + id: '13' + reactants: + HNO3: 1 + products: + NO2: 1 + OH: 1 +- coefficients: + A: 0 + note: PHOTOLYSIS (A := photolysis rate) + type: PHOTO_RATE + id: '14' + reactants: + HO2NO2: 1 + products: + OH: 1 + NO3: 1 +- coefficients: + A: 0 + note: PHOTOLYSIS (A := photolysis rate) + type: PHOTO_RATE + id: '15' + reactants: + HO2NO2: 1 + products: + NO2: 1 + HO2: 1 +- coefficients: + A: 0 + note: PHOTOLYSIS (A := photolysis rate) + type: PHOTO_RATE + id: '16' + reactants: + CH3CHO: 1 + products: + CH3O2: 1 + HO2: 1 + CO: 1 +- coefficients: + A: 0 + note: PHOTOLYSIS (A := photolysis rate) + type: PHOTO_RATE + id: '17' + reactants: + PAN: 1 + products: + CH3CO3: 1 + NO2: 1 +- coefficients: + A: 0 + note: PHOTOLYSIS (A := photolysis rate) + type: PHOTO_RATE + id: '18' + reactants: + CH3COCH3: 1 + products: + CH3CO3: 0.67 + CH3O2: 1.33 + CO: 0.33 +- coefficients: + A: 0 + note: PHOTOLYSIS (A := photolysis rate) + type: PHOTO_RATE + id: '19' + reactants: + MVKMACR: 1 + products: + CH2O: 2.0 + CO: 1.5 + CH3O2: 0.5 + HO2: 0.5 +- coefficients: + A: 0 + note: PHOTOLYSIS (A := photolysis rate) + type: PHOTO_RATE + id: '20' + reactants: + soa_a1: 1 + products: {} +- coefficients: + A: 0 + note: PHOTOLYSIS (A := photolysis rate) + type: PHOTO_RATE + id: '21' + reactants: + soa_a2: 1 + products: {} +- coefficients: + A: 0 + note: PHOTOLYSIS (A := photolysis rate) + type: PHOTO_RATE + id: '22' + reactants: + soa_a3: 1 + products: {} +- coefficients: + A: 1.63e-10 + C: 60 + type: ARRHENIUS + id: '23' + reactants: + O3: 1 + H2O: 1 + products: + OH: 2.0 +- coefficients: + A: 1.2e-10 + C: 0 + type: ARRHENIUS + id: '24' + reactants: + O3: 1 + H2: 1 + products: + OH: 1 + HO2: 1 +- coefficients: + A: 1.75e-10 + C: 0 + type: ARRHENIUS + id: '25' + reactants: + O3: 1 + CH4LNZ: 1 + products: + OH: 1 + CH3OO: 1 +- coefficients: + A: 1.5e-13 + C: 0 + type: ARRHENIUS + adjust_reaction: [M] + id: '26' + reactants: + CO: 1 + OH: 1 + products: + H: 1 +- coefficients: + k0_A: 5.9e-33 + k0_B: -1 + Fc: 0.6 + kinf_A: 1.1e-12 + kinf_B: 1.3 + type: JPL + adjust_reaction: + - M + id: '27' + reactants: + CO: 1 + OH: 1 + M: 1 + products: + HO2: 1 + M: 1 +- coefficients: + A: 2.8e-12 + C: -1800 + type: ARRHENIUS + adjust_reaction: [M] + id: '28' + reactants: + H2: 1 + OH: 1 + products: + HO2: 1 + H2O: 1 +- coefficients: + A: 2.45e-12 + C: -1775 + type: ARRHENIUS + adjust_reaction: [M] + id: '29' + reactants: + CH4LNZ: 1 + OH: 1 + products: + CH3O2: 1 + H2O: 1 +- coefficients: + A: 7.66e-12 + C: -1020 + type: ARRHENIUS + adjust_reaction: [M] + id: '30' + reactants: + C2H6: 1 + OH: 1 + products: + C2H5O2: 1 +- coefficients: + A: 8.7e-12 + C: -615 + type: ARRHENIUS + adjust_reaction: [M] + id: '31' + reactants: + C3H8: 1 + OH: 1 + products: + HO2: 1 + CH3COCH3: 0.8 + CH3CHO: 0.2 +- coefficients: + k0_A: 1.1e-28 + k0_B: -3.5 + Fc: 0.6 + kinf_A: 8.4e-12 + kinf_B: -1.75 + type: JPL + adjust_reaction: + - M + id: '32' + reactants: + C2H4: 1 + OH: 1 + M: 1 + products: + ROHO2: 1 +- coefficients: + A: 1.2e-14 + C: -2630 + type: ARRHENIUS + adjust_reaction: [M] + id: '33' + reactants: + C2H4: 1 + O3: 1 + products: + CH2O: 1 + CO: 1 + CH3CHO: 0.5 +- coefficients: + A: 1.1e-14 + C: -2000 + type: ARRHENIUS + adjust_reaction: [M] + id: '34' + reactants: + ISOP: 1 + O3: 1 + products: + MVKMACR: 1 + CH2O: 1 + OH: 1 +- coefficients: + A: 3e-11 + C: 360 + type: ARRHENIUS + adjust_reaction: [M] + id: '35' + reactants: + ISOP: 1 + OH: 1 + products: + ISOPO2: 1 +- coefficients: + A: 5.5e-12 + C: 125 + type: ARRHENIUS + adjust_reaction: [M] + id: '36' + reactants: + CH2O: 1 + OH: 1 + products: + CO: 1 + H2O: 1 + HO2: 1 +- coefficients: + A: 1.7e-12 + C: -940.0 + type: ARRHENIUS + adjust_reaction: [M] + id: '37' + reactants: + OH: 1 + O3: 1 + products: + HO2: 1 + O2: 1 +- coefficients: + A: 1.8e-12 + C: 0 + type: ARRHENIUS + adjust_reaction: [M] + id: '38' + reactants: + OH: 2 + products: + O3: 1 + H2O: 1 +- coefficients: + A: 1e-14 + C: -490 + type: ARRHENIUS + adjust_reaction: [M] + id: '39' + reactants: + HO2: 1 + O3: 1 + products: + O2: 2.0 + OH: 1 +- coefficients: + A: 4.8e-11 + C: 250 + type: ARRHENIUS + adjust_reaction: [M] + id: '40' + reactants: + HO2: 1 + OH: 1 + products: + H2O: 1 + O2: 1 +- coefficients: + A: 2.1e-33 + C: 920 + type: ARRHENIUS + note: uci4 part1 + adjust_reaction: + - M + id: '41' + reactants: &id001 + HO2: 2 + M: 1 + products: &id002 + H2O2: 1 + M: 1 +- coefficients: + A: 3e-13 + C: 460 + type: ARRHENIUS + note: uci5 part1 + adjust_reaction: [M] + id: '42' + reactants: &id003 + HO2: 2 + products: &id004 + H2O2: 1 +- coefficients: + k0_A: 6.9e-31 + k0_B: -1.0 + Fc: 0.6 + kinf_A: 2.6e-11 + type: JPL + adjust_reaction: + - M + id: '43' + reactants: + OH: 2 + M: 1 + products: + H2O2: 1 + M: 1 +- coefficients: + A: 1.8e-12 + C: 0 + type: ARRHENIUS + adjust_reaction: [M] + id: '44' + reactants: + H2O2: 1 + OH: 1 + products: + H2O: 1 + HO2: 1 +- coefficients: + A: 3e-12 + C: -1500 + type: ARRHENIUS + adjust_reaction: [M] + id: '45' + reactants: + NO: 1 + O3: 1 + products: + NO2: 1 + O2: 1 +- coefficients: + A: 3.3e-12 + C: 270 + type: ARRHENIUS + adjust_reaction: [M] + id: '46' + reactants: + NO: 1 + HO2: 1 + products: + NO2: 1 + OH: 1 +- coefficients: + A: 1.2e-13 + C: -2450.0 + type: ARRHENIUS + adjust_reaction: [M] + id: '47' + reactants: + NO2: 1 + O3: 1 + products: + NO3: 1 + O2: 1 +- coefficients: + A: 2.2e-11 + C: 0 + type: ARRHENIUS + adjust_reaction: [M] + id: '48' + reactants: + OH: 1 + NO3: 1 + products: + HO2: 1 + NO2: 1 +- coefficients: + A: 1.5e-11 + C: 170 + type: ARRHENIUS + adjust_reaction: [M] + id: '49' + reactants: + NO: 1 + NO3: 1 + products: + NO2: 2.0 +- coefficients: + A: 1.3e-12 + C: 380 + type: ARRHENIUS + adjust_reaction: [M] + id: '50' + reactants: + HO2NO2: 1 + OH: 1 + products: + NO2: 1 + H2O: 1 + O2: 1 +- coefficients: + A: 2.4e-14 + C: 460 + type: ARRHENIUS + adjust_reaction: [M] + id: '51' + reactants: + HNO3: 1 + OH: 1 + products: + NO3: 1 + H2O: 1 +- coefficients: + k0_A: 6.5e-34 + k0_B: 0 + k0_C: 1335 + Fc: 1 + kinf_A: 2.7e-17 + kinf_B: 0 + kinf_C: 2199 + type: JPL + note: uci6 + adjust_reaction: [M] + id: '52' + reactants: + HNO3: 1 + OH: 1 + products: + NO3: 1 + H2O: 1 +- coefficients: + k0_A: 1.8e-30 + k0_B: -3 + Fc: 0.6 + kinf_A: 2.8e-11 + type: JPL + adjust_reaction: + - M + id: '53' + reactants: + NO2: 1 + OH: 1 + M: 1 + products: + HNO3: 1 + M: 1 +- coefficients: + k0_A: 1.9e-31 + k0_B: -3.4 + Fc: 0.6 + kinf_A: 4e-12 + kinf_B: -0.3 + type: JPL + adjust_reaction: + - M + id: '54' + reactants: + NO2: 1 + HO2: 1 + M: 1 + products: + HO2NO2: 1 + M: 1 +- coefficients: + k0_A: 2.4e-30 + k0_B: -3.0 + Fc: 0.6 + kinf_A: 1.6e-12 + kinf_B: 0.1 + type: JPL + adjust_reaction: + - M + id: '55' + reactants: + NO2: 1 + NO3: 1 + M: 1 + products: + N2O5: 1 + M: 1 +- coefficients: + k0_A: 9.7e-29 + k0_B: -5.6 + Fc: 0.6 + kinf_A: 9.3e-12 + kinf_B: -1.5 + type: JPL + adjust_reaction: + - M + id: '56' + reactants: + CH3CO3: 1 + NO2: 1 + M: 1 + products: + PAN: 1 + M: 1 +- coefficients: + k0_A: 1.9e-31 + k0_B: -3.4 + Fc: 0.6 + kinf_A: 4e-12 + kinf_B: -0.3 + A: 2.1e-27 + B: 0 + C: 10900.0 + type: R_JPL_ARRHENIUS + note: uci7 + id: '57' + reactants: + HO2NO2: 1 + M: 1 + products: + HO2: 1 + NO2: 1 + M: 1 +- coefficients: + k0_A: 2.4e-30 + k0_B: -3.0 + Fc: 0.6 + kinf_A: 1.6e-12 + kinf_B: 0.1 + A: 5.8e-27 + B: 0 + C: 10840.0 + type: R_JPL_ARRHENIUS + note: uci8 + id: '58' + reactants: + N2O5: 1 + M: 1 + products: + NO2: 1 + NO3: 1 + M: 1 +- coefficients: + k0_A: 9.7e-29 + k0_B: -5.6 + Fc: 0.6 + kinf_A: 9.3e-12 + kinf_B: -1.5 + A: 9e-29 + B: 0 + C: 14000.0 + type: R_JPL_ARRHENIUS + note: uci9 + id: '59' + reactants: + PAN: 1 + M: 1 + products: + CH3CO3: 1 + NO2: 1 + M: 1 +- coefficients: + A: 4.1e-13 + C: 750 + type: ARRHENIUS + adjust_reaction: [M] + id: '60' + reactants: + CH3O2: 1 + HO2: 1 + products: + CH3OOH: 1 + O2: 1 +- coefficients: + A: 2.8e-12 + C: 300 + type: ARRHENIUS + adjust_reaction: [M] + id: '61' + reactants: + CH3O2: 1 + NO: 1 + products: + CH2O: 1 + HO2: 1 + NO2: 1 +- coefficients: + A: 9.5e-14 + C: 390 + type: ARRHENIUS + adjust_reaction: [M] + id: '62' + reactants: + CH3O2: 2 + products: + CH2O: 2.0 + HO2: 2.0 +- coefficients: + A: 3.8e-12 + C: 200 + type: ARRHENIUS + adjust_reaction: [M] + id: '63' + reactants: + CH3OOH: 1 + OH: 1 + products: + CH3O2: 0.7 + CH2O: 0.3 + OH: 0.3 +- coefficients: + A: 2.6e-12 + C: 365 + type: ARRHENIUS + adjust_reaction: [M] + id: '64' + reactants: + C2H5O2: 1 + NO: 1 + products: + CH3CHO: 1 + HO2: 1 + NO2: 1 +- coefficients: + A: 6.8e-14 + C: 0 + type: ARRHENIUS + adjust_reaction: [M] + id: '65' + reactants: + C2H5O2: 2 + products: + CH3CHO: 2.0 + HO2: 2.0 +- coefficients: + A: 2.5e-14 + C: 0 + type: ARRHENIUS + adjust_reaction: [M] + id: '66' + reactants: + C2H5O2: 1 + CH3O2: 1 + products: + CH3CHO: 1 + CH2O: 1 + HO2: 2.0 +- coefficients: + A: 7.5e-13 + C: 700 + type: ARRHENIUS + adjust_reaction: [M] + id: '67' + reactants: + C2H5O2: 1 + HO2: 1 + products: + C2H5OOH: 1 +- coefficients: + A: 1.9e-12 + C: 190 + type: ARRHENIUS + adjust_reaction: [M] + id: '68' + reactants: + C2H5OOH: 1 + OH: 1 + products: + C2H5O2: 1 +- coefficients: + A: 8.01e-12 + C: 0 + type: ARRHENIUS + adjust_reaction: [M] + id: '69' + reactants: + C2H5OOH: 1 + OH: 1 + products: + CH3CHO: 1 + OH: 1 +- coefficients: + A: 4.63e-12 + C: 350 + type: ARRHENIUS + adjust_reaction: [M] + id: '70' + reactants: + CH3CHO: 1 + OH: 1 + products: + CH3CO3: 0.5 + CH3O2: 0.5 + CO: 0.5 +- coefficients: + A: 1.4e-12 + C: -1900.0 + type: ARRHENIUS + adjust_reaction: [M] + id: '71' + reactants: + CH3CHO: 1 + NO3: 1 + products: + CH3CO3: 1 + HNO3: 1 +- coefficients: + A: 8.1e-12 + C: 270 + type: ARRHENIUS + adjust_reaction: [M] + id: '72' + reactants: + CH3CO3: 1 + NO: 1 + products: + CH3O2: 1 + NO2: 1 +- coefficients: + A: 2e-12 + C: 500 + type: ARRHENIUS + adjust_reaction: [M] + id: '73' + reactants: + CH3CO3: 1 + CH3O2: 1 + products: + CH2O: 1 + CH3O2: 1 + HO2: 1 +- coefficients: + A: 2.9e-12 + C: 500 + type: ARRHENIUS + adjust_reaction: [M] + id: '74' + reactants: + CH3CO3: 2 + products: + CH3O2: 2.0 +- coefficients: + A: 1.33e-13 + C: 0 + type: ARRHENIUS + adjust_reaction: [M] + id: '75' + reactants: + CH3COCH3: 1 + OH: 1 + products: + CH3CO3: 1 + CH2O: 1 +- coefficients: + A: 3.82e-11 + C: -2000 + type: ARRHENIUS + adjust_reaction: [M] + id: '76' + reactants: + CH3COCH3: 1 + OH: 1 + products: + CH3CO3: 1 + CH2O: 1 +- coefficients: + A: 2.7e-12 + C: 360 + type: ARRHENIUS + adjust_reaction: [M] + id: '77' + reactants: + ROHO2: 1 + NO: 1 + products: + CH3CHO: 1 + CH2O: 1 + NO2: 1 +- coefficients: + A: 1.5e-13 + C: 1300 + type: 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