Author Topic: Question on how to describe ions' chemical potential  (Read 374 times)

Haolong

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Question on how to describe ions' chemical potential
« on: January 09, 2020, 05:34:13 AM »
Hi, Professor David:

How can I describe ions' chemical potential instead of fugacity, which is mainly used to describe the property of gas, in the input file? :)

Kind regards,
Haolong

David Dubbeldam

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Re: Question on how to describe ions' chemical potential
« Reply #1 on: January 16, 2020, 06:20:55 PM »
Chemical potentials and fugacities are related by a trivial conversion and represent the same concept.
Fugacity is easier to use because it is always a positive number, while the chemical potential goes to minus infinity at infinite dilution.
Fugacity also has a more direct relation to pressure.

Haolong

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Re: Question on how to describe ions' chemical potential
« Reply #2 on: February 12, 2020, 05:49:39 AM »
Dear David:

Thanks for your reply! I am looking forward to simulating the distribution of ions in aqueous solution, the electrolyte in another word, where the chemical potential of ions might be influenced by the concentration or mole fraction of ions in the reservoir instead of pressure. In this situation, can I find a way to link the activity coefficient of ions to the fugacity coefficient, which is used in RASPA to manipulate the chemical potential?

Kind regards,
Haolong