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Problem with pressure in GCMC

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Pappask
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6 years 6 months ago #429 by Pappask

Hello all,

I'm running the GCMC example methane in silicalite in order to obtain the adsorption isotherm.
The problem that i have is, that the pressure output is unusual big(0.28E+05). Am i doing something wrong?
Is there any chance, that the pressure output is translated in Pascal and not in bar?

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ejmaginn
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6 years 6 months ago #430 by ejmaginn

There should not be a pressure in a GCMC simulation of adsorption in silicalite. You specify the chemical potential in the input file that corresponds to a particular pressure and the code will compute the number of adsorbed methane molecules in silicalite. The workflow is as follows:
1. run a series of GCMC simulations on methane (or whatever sorbate you want) at varying chemical potentials. Compute the chemical potential vs pressure isotherm
2. Choose the chemical potential to run the adsorption calculation at which corresponds to the desired pressure from part 1.

Pressure in Cassandra is in bar. If you are printing pressure out during GCMC in a solid, it is meaningless, since computing pressure from the virial expression in a rigid solid is unphysical. Let us know if your problem persists.

The following user(s) said Thank You: Pappask

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