Effect of variation of the size of CH 3 and CH 2 groups on cage-to-cage migration of n-butane in zeolite NaCaA

Abstract

Configurational bias Monte Carlo (CBMC) technique has been employed to investigate the cage-to-cage migration of n-butane molecules in zeolite NaCaA. Three different sets of parameters for the size or diameter of methyl (CH 3) and methylene (CH 2) groups have been used and the simulations were carried out at a low sorbate concentration of one n-butane per α-cage of the zeolite. It has been observed that only a 5% change in size of CH 3 or CH 2 groups can drastically alter the cage-to-cage migration and hence the transport properties of n-butane in zeolite NaCaA.