Author Topic: Number of molecules in GEMC box  (Read 256 times)

pakamore

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Number of molecules in GEMC box
« on: January 21, 2021, 01:20:12 PM »
Hello,

I am trying to simulate molecule adsorption in MOFs using Gibbs ensemble MC algorithm. I was wondering how do you calculate the initial number of molecules in the box?

Kind regards,
Ignas

David Dubbeldam

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Re: Number of molecules in GEMC box
« Reply #1 on: February 04, 2021, 01:58:58 PM »
The number of molecules in Gibbs is an input parameter. Usually you want a sufficient number of molecules to reduce finite size effects (like 256 or 512) in liquid/vapor equilibrium Gibbs.
In case of adsorption, you need more molecules that the saturation loading in the framework plus then enough molecules in the vapor phase.