A MONTE-CARLO METHOD FOR ESTIMATION OF PORE VOLUMES OF ZEOLITES

A method based on finite temperature canonical ensemble Monte Carlo (M C) simulation of sorbates confined in the micropores of zeolites is pr oposed for the estimation of pore volumes. The method consists of carr ying out Monte Carlo simulation to obtain the total potential energy o f interaction, [U-tot], as a function of N, the number of sorbates con fined within the pores of the zeolite. The intersection of the curve [ U-tot] with the abscissa gives the optimum number of sorbates, N-o, fo r which [U-tot] = 0. The total volume of the pores is assumed to be eq ual to the volume of N-o number of sorbates. The dependence of pore vo lume on the sorbate diameter, sigma(ss) has also been obtained. The me thod is applied to the estimation of the volume of alpha-cages in zeol ites Y and A. (C) Elsevier Science Inc. 1997.