TRANSPORT DIFFUSIVITY OF METHANE IN SILICALITE FROM EQUILIBRIUM AND NONEQUILIBRIUM SIMULATIONS

The results of equilibrium and nonequilibrium simulations designed to predict the transport diffusivity of methane in silicalite are presented. The results are compared with equilibrium molecular dynamics calculations of the self-diffusivity for the same system, as well as with the Darken model, which is often invoked to relate self-diffusivities and transport diffusivities in zeolites. Good agreement is found between simulation results and the Darken model. Systems that are expected to deviate from the Darken model are discussed.