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Quantity: just adding comments. No substantive changes.
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rmgpy/quantity.py

Lines changed: 8 additions & 9 deletions
Original file line numberDiff line numberDiff line change
@@ -840,24 +840,23 @@ def RateCoefficient(*args, **kwargs):
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# SurfaceRateCoefficient is handled as a special case since it can take various
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# units depending on the reaction order
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SURFACERATECOEFFICIENT_CONVERSION_FACTORS = {
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(1.0 / pq.s).dimensionality: 1.0,
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(pq.m ** 3 / pq.s).dimensionality: 1.0,
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(1.0 / pq.s).dimensionality: 1.0, # unimolecular
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(pq.m ** 3 / pq.s).dimensionality: 1.0, # single site adsorption
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(pq.m ** 6 / pq.s).dimensionality: 1.0,
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(pq.m ** 9 / pq.s).dimensionality: 1.0,
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(pq.m ** 3 / (pq.mol * pq.s)).dimensionality: 1.0,
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(pq.m ** 3 / (pq.mol * pq.s)).dimensionality: 1.0, # single site adsorption
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(pq.m ** 6 / (pq.mol ** 2 * pq.s)).dimensionality: 1.0,
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(pq.m ** 9 / (pq.mol ** 3 * pq.s)).dimensionality: 1.0,
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(pq.m ** 2 / pq.s).dimensionality: 1.0,
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(pq.m ** 5 / pq.s).dimensionality: 1.0,
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(pq.m ** 2 / (pq.mol * pq.s)).dimensionality: 1.0,
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(pq.m ** 5 / (pq.mol ** 2 * pq.s)).dimensionality: 1.0,
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(pq.m ** 2 / pq.s).dimensionality: 1.0, # bimolecular surface (Langmuir-Hinshelwood)
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(pq.m ** 5 / pq.s).dimensionality: 1.0, # dissociative adsorption
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(pq.m ** 2 / (pq.mol * pq.s)).dimensionality: 1.0, # bimolecular surface (Langmuir-Hinshelwood)
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(pq.m ** 5 / (pq.mol ** 2 * pq.s)).dimensionality: 1.0, # dissociative adsorption
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(pq.m ** 4 / (pq.mol ** 2 * pq.s)).dimensionality: 1.0,
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}
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SURFACERATECOEFFICIENT_COMMON_UNITS = [
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's^-1', # unimolecular
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'm^3/(mol*s)', 'cm^3/(mol*s)', 'm^3/(molecule*s)', 'cm^3/(molecule*s)', # single site adsorption
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'm^2/(mol*s)', 'cm^2/(mol*s)', 'm^2/(molecule*s)', 'cm^2/(molecule*s)',
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# bimolecular surface (Langmuir-Hinshelwood)
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'm^2/(mol*s)', 'cm^2/(mol*s)', 'm^2/(molecule*s)', 'cm^2/(molecule*s)', # bimolecular surface (Langmuir-Hinshelwood)
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'm^5/(mol^2*s)', 'cm^5/(mol^2*s)', 'm^5/(molecule^2*s)', 'cm^5/(molecule^2*s)', # dissociative adsorption
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'm^4/(mol^2*s)', 'cm^4/(mol^2*s)', 'm^4/(molecule^2*s)', 'cm^4/(molecule^2*s)', # Surface_Bidentate_Dissociation
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]

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