Monte Carlo simulation of transport diffusion in nanoporous carbon membranes

A dynamic Monte Carlo (MC) simulation method was applied to calculate the transport diffusion of hydrogen and hydrocarbons in nanoporous carbon membranes with slit-like pores. Molecular movements were characterised by surface diffusion in which fluxes were strong close to the location of the pore wall. The pore size was shown to be an important factor in determining the selectivity of hydrocarbons in the membranes. The calculated diffusivities were in semi-quantitative agreement with published experimental data.