An MD study on the diffusion of methane in a cation-free LTA zeolite. Illustrations and new results

The diffusion coefficient for a cation-free zeolite of type LTA is examined employing a widely used set of interaction parameters. A comparison with earlier results that have been obtained with an alternative parameter set enables conclusions concerning the parameter dependence of the observed physical properties. The diffusion behaviour of the guest molecules is illustrated by representations of concentration profiles and the propagator.