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In this paper we exploit our thermodynamic partitioning cellular automaton PCA to study interacting molecules adsorbed in microporous materials. We use our approach to simulate transport properties starting from the parameterization devised by Ayappa J. Chem. Phys. 111, 4736 1999 to reproduce the adsorption properties of xenon in zeolite NaA.

Author

bobbeddu

Language

EN