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How to obtain chemical potential value

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zemanel
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7 years 2 weeks ago #330 by zemanel

Hi, everybody,

My name is José Pereira, from Portugal, and in the scope of my Master Thesis I intend to simulate adsorption of pharmaceutical in a porous material, using GCMC. For that, I would like to obtain the chemical potential of paracetamol in water mixture. Where in the output files do I obtain such value ?

Thank you so much for your time,
José Pereira

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emarin
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7 years 2 weeks ago - 7 years 2 weeks ago #332 by emarin

Dear José,

The current version of Cassandra does not have the ability of computing chemical potentials. If you are trying to find the input chemical potential in a GCMC, what we have done so far is running a pure species GCMC simulations to correlate thermodynamic properties with the pure species chemical potential. Once we find the pure species property value that we are looking for, we use the corresponding shifted chemical potential as an input to the sorption calculation.

Hope this helps!

Eliseo.

Last Edit: 7 years 2 weeks ago by emarin.

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