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Ensure srk is independent from gibbs
1 parent c778550 commit 17d46af

1 file changed

Lines changed: 30 additions & 3 deletions

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  • workers/srk-vanlaar/src/acidwatch_worker_srk_vanlaar

workers/srk-vanlaar/src/acidwatch_worker_srk_vanlaar/adapter.py

Lines changed: 30 additions & 3 deletions
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@@ -6,13 +6,40 @@
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from acidwatch_models.definitions.srk_vanlaar import (
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SRKVanLaarAdapter as SRKVanLaarDefinition,
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)
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from acidwatch_worker_gibbs_minimization import GibbsMinimizationModelAdapter
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from neqsim import jneqsim
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class SRKVanLaarAdapter(SRKVanLaarDefinition):
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_formula_to_neqsim = GibbsMinimizationModelAdapter.formula_to_neqsim
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_formula_to_neqsim = {
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"H2O": "water",
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"O2": "oxygen",
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"H2SO4": "sulfuric acid",
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"HNO3": "nitric acid",
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"CH4": "methane",
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"Ar": "argon",
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"CH2O2": "formic acid",
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"H2": "hydrogen",
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"CH3COOH": "acetic acid",
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"CH3OH": "methanol",
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"CH3CHO": "C2H4O",
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"H2CO": "CH2O",
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"NH3": "ammonia",
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"N2": "nitrogen",
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"CH3CH2OH": "ethanol",
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"HOCH2CH2OH": "MEG",
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"(CH2CH2OH)2O": "DEG",
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"HOCH2(CH2CH2O)2CH2OH": "TEG",
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"H2NCH2CH2OH": "MEA",
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"CH3N(C2H4OH)2": "MDEA",
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"(CH2CH2OH)2NH": "DEA",
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"CH3CH3": "ethane",
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"CH3CH2CH3": "propane",
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"(CH3)2CHCH3": "i-butane",
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"CH3CH2CH2CH3": "n-butane",
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"CH3(CH2)3CH3": "n-pentane",
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"C6H5CH3": "toluene",
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"C6H4(CH3)2": "o-Xylene",
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}
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_neqsim_to_formula = {v: k for k, v in _formula_to_neqsim.items()}
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