68 lines
2.3 KiB
Text
68 lines
2.3 KiB
Text
units(length='cm', time='s', quantity='mol', act_energy='cal/mol')
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def make_gas(name, reactions):
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ideal_gas(name=name,
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elements=" O H Ar ",
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species="""h2o2: H2 H O O2 OH H2O HO2 H2O2 AR """,
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reactions=reactions,
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transport="None")
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make_gas('A', 'A-*')
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make_gas('B', 'B-*')
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make_gas('C', 'C-*')
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make_gas('D', 'D-*')
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make_gas('E', 'E-*')
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make_gas('F', 'F-*')
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make_gas('G', 'G-*')
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make_gas('H', 'H-*')
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make_gas('I', 'I-*')
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make_gas('J', ['C-1', 'F-1', 'I-1']) # unmatched duplicate
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make_gas('K', 'K-*')
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kf = [1e10, 0, 100]
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# Forward multiple (not allowed)
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reaction('O + 2 H <=> H2O', kf, id='A-0') # random other reaction
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reaction('O + H2 <=> H + OH', kf, id='A-1')
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reaction('2 O + 2 H2 <=> 2 H + 2 OH', kf, id='A-2')
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# Opposite direction #1 (not allowed)
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reaction('O + H2 <=> H + OH', kf, id='B-1')
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reaction('H + OH <=> O + H2', kf, id='B-2')
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# Opposite direction #2 (not allowed)
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reaction('H + O2 + AR <=> HO2 + AR', kf, id='C-1')
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reaction('HO2 + AR <=> H + O2 + AR', kf, id='C-2')
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# Opposite direction #3 (not allowed)
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reaction('O + 2 H <=> H2O', kf, id='D-0') # random other reaction
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reaction('H + O2 + AR <=> HO2 + AR', kf, id='D-1')
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reaction('HO2 + AR => H + O2 + AR', kf, id='D-2')
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# Opposite direction #4 (allowed)
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reaction('H + O2 + AR => HO2 + AR', kf, id='E-1')
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reaction('HO2 + AR => H + O2 + AR', kf, id='E-2')
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# Common efficiencies (not allowed)
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falloff_reaction('2 OH (+ M) <=> H2O2 (+ M)', kf=kf, kf0=kf,
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efficiencies='H2:2.0 H2O:6.0', id='F-1')
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falloff_reaction('2 OH (+ M) <=> H2O2 (+ M)', kf=kf, kf0=kf,
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efficiencies='AR:0.7 H2:2.0', id='F-2')
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# Disjoint efficiencies (allowed)
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falloff_reaction('2 OH (+ H2O) <=> H2O2 (+ H2O)', kf=kf, kf0=kf, id='G-1')
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falloff_reaction('2 OH (+ M) <=> H2O2 (+ M)', kf=kf, kf0=kf,
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efficiencies='AR:0.7 H2:2.0 H2O:0.0', id='G-2')
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# Different reaction type (allowed)
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reaction('O + H2 <=> H + OH', kf, id='H-1')
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three_body_reaction('O + H2 + M <=> H + OH + M', kf, id='H-2')
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# Declared duplicate (allowed)
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reaction('O + H2 <=> H + OH', kf, options='duplicate', id='I-1')
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reaction('H + OH <=> O + H2', kf, options='duplicate', id='I-2')
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# Not actually duplicates
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reaction('O + 2 H <=> H2O', kf, id='K-0') # random other reaction
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reaction('2 OH + H2 <=> H2O2 + H2', kf, id='K-1')
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reaction('2 OH <=> H2O2', kf, id='K-2')
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