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Diffusion of pure H2,CO,N2,O2 and CH4 gases through nanoporous carbon membrane is investigatedby carrying out non-equilibrium molecular dynamics(NEMD)simulations.The flux,transport diffusivity and acti-vation energy for the pure gases diffusing through carbon membranes with various pore widths were investigated.The simulation results reveal that transport diffusivity increases with temperature and pore width,and its valueshave a magnitude of 10-7m2·s-1for pore widths of about 0.80 to 1.21 nm at 273 to 300 K.The activation energiesfor the gases diffusion through the membrane with various pore widths are about 1-5 kJ·mol-1.The results oftransport diffusivities are comparable with that of Rao and Sircar(J.Membr.Sci.,1996),indicating the NEMDsimulation method is a good tool for predicting the transport diffusivities for gases in porous materials,which is al-ways difficult to be accurately measured by experiments.
Diffusion of pure H2, CO, N2, O2 and CH4 gases through nanoporous carbon membranes is investigated by carrying out non-equilibrium molecular dynamics (NEMD) simulations. The flux, transport diffusivity and acti-vation energy for the pure gases diffusing through carbon membranes with Various pore widths were investigated. The simulation results reveal that transport diffusivity increases with temperature and pore width, and its values a magnitude of 10-7m2 · s-1for pore widths of about 0.80 to 1.21 nm at 273 to 300 K. The activation energiesfor the gases of diffusion of the membrane with various pore widths are about 1-5 kJ · mol -1. These results of transport diffusivities are comparable with that of Rao and Sircar (J. Membr. Sci., 1996), indicating the NEMDsimulation method is a good tool for predicting the transport diffusivities for gases in porous materials, which is al-ways difficult to be accurately measured by experiments.