3028c14a10
Only treat activation energies as a special case, rather than all molar energies. Units of activation energy can be set either explicitly or by setting units for energy and quantity. Only the case where activation energies are given as temperatures needs to be specified explicitly. Allow setting of default energy units, which allows calories to be used. Also add dyn/cm^2 as an option for pressure units.
143 lines
4.1 KiB
YAML
143 lines
4.1 KiB
YAML
units: {length: cm, time: s, quantity: mol, energy: cal}
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phases:
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- name: simple
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thermo: ideal-gas
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elements: [N, O]
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species: [O2, NO, N2]
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state: {T: 500.0, P: 10 atm, X: {O2: 0.21, N2: 0.79}}
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- name: duplicate-species
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thermo: ideal-gas
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elements: [N, O]
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species: [O2, NO, N2, NO]
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state: {T: 300.0, P: 1 atm, X: {O2: 0.21, N2: 0.79}}
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- name: element-override
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thermo: ideal-gas
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elements: [N, O, Ar]
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species: [O2, NO, N2, AR]
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note: replace Argon with custom element
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state: {T: 900.0, P: 5 atm, Y: {O2: 0.4, N2: 0.4, AR: 0.2}}
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- name: element-remote
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thermo: ideal-gas
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elements:
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- default: [N, O]
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- test_subdir/species-elements.yaml/isotopes: [Ar]
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species: [O2, NO, N2, AR]
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note: replace Argon with custom element from a different file
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state: {T: 900.0, P: 5 atm, Y: {O2: 0.4, N2: 0.4, AR: 0.2}}
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- name: species-remote
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thermo: ideal-gas
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species:
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- species: [O2, N2]
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- ../../test/data/test_subdir/species-elements.yaml/species: [NO2, N2O]
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state: {T: 300.0, P: 1 atm, X: "N2O:0.3, O2:0.7"}
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- name: species-all
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thermo: ideal-gas
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state: {T: 300.0, P: 1 atm, X: {AR: 0.2, O2: 0.7, N2: 0.1}}
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- name: simple-kinetics
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thermo: ideal-gas
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kinetics: gas
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state: {T: 300.0, P: 1 atm, X: {AR: 0.2, O2: 0.7, N2: 0.1}}
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- name: remote-kinetics
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thermo: ideal-gas
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kinetics: gas
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species:
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- species: all
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- test_subdir/species-elements.yaml/species: all
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reactions: [reactions, test_subdir/species-elements.yaml/nox-reactions]
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state: {T: 300.0, P: 1 atm, X: {AR: 0.2, O2: 0.7, N2: 0.1}}
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elements:
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- symbol: Ar
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atomic-weight: 36
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species:
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- name: O2
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composition: {O: 2}
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thermo:
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model: NASA7
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temperature-ranges: [200.00, 1000.00, 3500.00]
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data:
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- [3.782456360E+00, -2.996734160E-03, 9.847302010E-06, -9.681295090E-09,
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3.243728370E-12, -1.063943560E+03, 3.657675730E+00]
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- [3.282537840E+00, 1.483087540E-03, -7.579666690E-07, 2.094705550E-10,
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-2.167177940E-14, -1.088457720E+03, 5.453231290E+00]
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note: "TPIS89"
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- name: NO
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composition: {N: 1, O: 1}
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thermo:
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model: NASA7
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temperature-ranges: [200.00, 1000.00, 6000.00]
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data:
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- [4.218476300E+00, -4.638976000E-03, 1.104102200E-05, -9.336135400E-09,
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2.803577000E-12, 9.844623000E+03, 2.280846400E+00]
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- [3.260605600E+00, 1.191104300E-03, -4.291704800E-07, 6.945766900E-11,
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-4.033609900E-15, 9.920974600E+03, 6.369302700E+00]
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note: "RUS 78"
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- name: N2
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composition: {N: 2}
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thermo:
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model: NASA7
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temperature-ranges: [300.00, 1000.00, 5000.00]
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data:
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- [3.298677000E+00, 1.408240400E-03, -3.963222000E-06, 5.641515000E-09,
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-2.444854000E-12, -1.020899900E+03, 3.950372000E+00]
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- [2.926640000E+00, 1.487976800E-03, -5.684760000E-07, 1.009703800E-10,
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-6.753351000E-15, -9.227977000E+02, 5.980528000E+00]
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note: "121286"
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- name: AR
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composition: {Ar: 1}
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thermo:
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model: NASA7
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temperature-ranges: [300.00, 1000.00, 5000.00]
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data:
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- [2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
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0.000000000E+00, -7.453750000E+02, 4.366000000E+00]
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- [2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
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0.000000000E+00, -7.453750000E+02, 4.366000000E+00]
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note: "120186"
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- name: O
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composition: {O: 1}
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thermo:
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model: NASA7
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temperature-ranges: [200, 1000, 3500]
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data:
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- [3.168267100E+00, -3.279318840E-03, 6.643063960E-06, -6.128066240E-09,
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2.112659710E-12, 2.912225920E+04, 2.051933460E+00]
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- [2.569420780E+00, -8.597411370E-05, 4.194845890E-08, -1.001777990E-11,
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1.228336910E-15, 2.921757910E+04, 4.784338640E+00]
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note: "L 1/90"
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- name: N
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composition: {N: 1}
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thermo:
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model: NASA7
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temperature-ranges: [200.00, 1000.00, 6000.00]
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data:
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- [2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
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0.000000000E+00, 5.610463700E+04, 4.193908700E+00]
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- [2.415942900E+00, 1.748906500E-04, -1.190236900E-07, 3.022624500E-11,
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-2.036098200E-15, 5.613377300E+04, 4.649609600E+00]
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note: "L 6/88"
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reactions:
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- equation: N + NO <=> N2 + O
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rate-constant: [2.70000E+13, 0, 355]
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id: NOx-R1
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- equation: N + O2 <=> NO + O
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rate-constant: [9.00000E+09, 1, 6500]
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