A molecular dynamics study of diffusion of methane in partially dealuminated zeolite Na A

Abstract

The diffusion of methane in partially dealuminated zeolite Na A has been studied by molecular dynamics using a vibrating framework model at different loadings and with different aluminium content. Methane molecules were represented by Lennard-Jones particles. The computed diffusion coefficients increase with increasing loading and decreasing aluminium content, in agreement with experiment. The mechanism of the diffusive process is discussed and a detailed analysis of the behaviour of methane molecules in partially dealuminated zeolite Na A is reported.