Effective Monte Carlo Scheme for Multicomponent Gas Adsorption and Enantioselectivity in Nanoporous Materials

Abstract

We devise an efficient Monte Carlo scheme to study the adsorption of a multicomponent gas in a nanoporous material. The configurational bias move is extended by a novel replica exchange procedure where the configurations of the different simulations describing one particular gas content are being swapped. For chiral mixtures, the efficiency can be further improved using the chiral inversion move. The method is demonstrated for an Ising-type model and a complicated realistic zeolite system