A Monte Carlo method for estimation of pore volumes of zeolites

Abstract

A method based on finite temperature canonical ensemble Monte Carlo (MC) simulation of sorbates confined in the micropores of zeolites is proposed for the estimation of pore volumes. The method consists of carrying out Monte Carlo simulation to obtain the total potential energy of interaction, 〈U_tot〉, as a function of N, the number of sorbates confined within the pores of the zeolite. The intersection of the 〈U_tot〉 with the abscissa gives the optimum number of sorbates, No, for which 〈U_tot〉 = 0. The total volume of the pores is assumed to be equal to the volume of No number of sorbates. The dependence of pore volume on the sorbate diameter, δ_sshas also been obtained. The method is applied to the estimation of the volume of α-cages in zeolites Y and A.