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Author Topic: can I simulate the adsorption isothermal of NaCl solution in MOF  (Read 1161 times)

h1h2x3

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can I simulate the adsorption isothermal of NaCl solution in MOF
« on: February 15, 2022, 10:42:34 AM »
Anyone can tell me how can I simulate the adsorption isothermal of NaCl solution in MOF? It is common to simulate gas or gas mixture adsorption in MOF with raspa. Supposing that  NaCl solution is contacted with MOF, how to simulate solution's adsorption in MOF? I think this is equal to a mixture (H2O and Nacl) adsorption but how to calculate the chemical potential of each?
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David Dubbeldam

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Re: can I simulate the adsorption isothermal of NaCl solution in MOF
« Reply #1 on: March 14, 2022, 07:01:26 PM »
That can not really be done without implementing that. The system must stay charge-neutral, so you cannot individually swap na and cl in and out. You will need to do that in pairs.
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lzhzzz

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Re: can I simulate the adsorption isothermal of NaCl solution in MOF
« Reply #2 on: November 30, 2022, 04:09:19 PM »
Quote from: David Dubbeldam on March 14, 2022, 07:01:26 PM
That can not really be done without implementing that. The system must stay charge-neutral, so you cannot individually swap na and cl in and out. You will need to do that in pairs.
Hello dear David
If it is a neutral heavy metal molecule in solution, can it be calculated with raspa.
Thank you very much.
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