Calculate Henry's Law Constant.

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Abedini
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7 years 4 months ago #266 by Abedini

I need to calculate the Henry's law constant for an adsorbent. I need to extract chemical potential from Cassandra with implementing insertion and deletion of only one gas molecule in each try.
I did implement GCMC simulation to calculate the solubility isotherm of CO2. However, I have different adsorbents and I just need to select the best-performing ones with calculating Henry's law constant.

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ejmaginn
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7 years 4 months ago #267 by ejmaginn

I think what you really want to perform are Widom insertions to compute infinite dilution chemical potentials (which are related toHenry's law constants). There is not a direct way to do this with Cassandra at the moment. Since the Henry's law constant is related to the limiting slope of the isotherm (as P goes to zero) you could run a few GCMC simulations at low chemical potential values where the isotherm is linear and extract the Henry's laws constant from the slope of amount absorbed vs pressure. As far as I know, that is the best you could do right now.
Ed

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