Grand canonical Monte Carlo simulations of chain molecules: adsorption isotherms of alkanes in zeolites

Abstract

Simulations of open systems are performed conveniently in the grand canonical ensemble. For chain molecules simulations of this type converge very poorly because of the very low probability of a successful insertion in the exchange step. Here, it is shown that the recently developed configurational-bias Monte Carlo technique can be used in a grand canonical Monte Carlo simulation to make the insertion of chain molecules possible. The use of this technique is illustrated by calculations of the adsorption isotherms of butane and hexane in the zeolite silicate.