Author Topic: Problem with pressure calculations during adsorption  (Read 263 times)

Temoor

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Problem with pressure calculations during adsorption
« on: April 19, 2023, 10:07:45 PM »
When I simulate the adsorption of my fluid on the mineral surface, I set up my external pressure to 1MPa. Now, I enabled the keyword of CalculateMolecularPressure. During the simulation, I get a pressure of 12MPa instead of 1MPa. I am unsure why it is not showing 1MPa partial pressure of my fluid.

I have tried the examples provided in the RASPA manual, and they give the same overestimated pressures during adsorption. What are the possible reasons for it? Am I setting the system wrong or the pressures are fine?

Yu_Zhuochen

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Re: Problem with pressure calculations during adsorption
« Reply #1 on: April 26, 2023, 04:35:57 AM »
Could you please show the input file?

David Dubbeldam

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Re: Problem with pressure calculations during adsorption
« Reply #2 on: June 13, 2023, 12:47:02 PM »
Pressure is not well-defined if you use a fixed framework. Even for a flexible framework, keep in mind that for solids pressures are in the orders of Gpa for a small structural difference and hence pressure for solids fluctuate a lot more than liquids, which fluctuate more than gases.