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Example-5 GCMC in zeolites: Hexane+Butane+Methanol (configurational biased)

This is a complex example of GCMC which shows many possible branches. Here the alkanes are treated using CB-GCMC whereas Methanol is treated with regular GCMC. Zeolite is treated as rigid. Methanol contains partial charges which interact with other Methanol and also silicalite.



Last edited by Shaji Chempath on: 2008-06-26