Diffusion of pure H2, CO, N2, O2 and CH4 gases through nanoporous carbon membrane was investigated by carrying out non-equilibrium molecular dynamics simulations. The flux, transport diffusivity and activation energy for the pure gases diffusing through carbon membranes with various pore widths were investigated. The simulation results reveal that transport diffusivity increased with temperature and pore width, and its values have a magnitude of 10-7m2/s for pore widths of about 0.80 to 1.21nm at 273 to 300K. The activation energies for the gases diffusion through the membrane with various pore widths were 1 to 5kJ/mol. The results of transport diffusivities were comparable with that of Rao and Sircar (1996), indicating the non-equilibrium molecular dynamics simulation method was a good tool for predicting the transport diffusivities for gases in porous materials, which was always difficult to be accurately measured by experiments.

Diffusion of H2, CO, N2, O2 and CH4 through Nanoporous Carbon Membranes. Wu, Z., Liu, Z., Wang, W., Fan, Y., Xu, N.: Chinese Journal of Chemical Engineering, 2008, 16[5], 709-14