Author Topic: Using RASPA for Nanocarbons  (Read 1818 times)

Maxim N. Popov

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Using RASPA for Nanocarbons
« on: December 04, 2018, 04:20:45 PM »
Dear Dr. Dubbeldam, dear forum users,

I come from the materials science community, but recently I also got interested in modeling gas adsorption in porous carbons. In an attempt to find the tool to perform GCMC simulations, I came across RASPA. 
Looking at the examples supplied with RASPA2, I got the impression that it is designed with MOFs in mind. Surely, the methodology used in the code is general and can be applied to any porous system. Indeed, there
are a number of publications citing the RASPA paper (, which deal with carbons.
My question is: could anyone provide me with an example input for GCMC in a carbon-based system (nanotubes, graphene, etc.)?

Best regards,
Maxim N. Popov

David Dubbeldam

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Re: Using RASPA for Nanocarbons
« Reply #1 on: July 06, 2019, 04:36:59 PM »
Just use a cif-file describing your carbon-nanotube.