Diffusion of H2,CO,N2,O2 and CH4 Through Nanoporous Carbon Membranes

Abstract

Abstract: Diffusion of pure H₂,CO,N₂,O₂ and CH₄ gases through nanoporous carbon membrane is investigated by carrying out non-equilibrium molecular dynamics(NEMD)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 increases with temperature and pore width,and its values have a magnitude of 10^-7 m²·s^-1 for pore widths of about 0.80 to 1.21 nm at 273 to 300 K.The activation energies for the gases diffusion through the membrane with various pore widths are about 1-5 kJ·mol^-1.The results of transport diffusivities are comparable with that of Rao and Sircar(J.Membr.Sci.,1996),indicating the NEMD simulation method is a good tool for predicting the transport diffusivities for gases in porous materials,which is always difficult to be accurately measured by experiments.

Key words: non-equilibrium molecular dynamics, carbon membrane, transport diffusivity, flux, activation energy

摘要： Diffusion of pure H₂,CO,N₂,O₂ and CH₄ gases through nanoporous carbon membrane is investigated by carrying out non-equilibrium molecular dynamics(NEMD)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 increases with temperature and pore width,and its values have a magnitude of 10^-7 m²·s^-1 for pore widths of about 0.80 to 1.21 nm at 273 to 300 K.The activation energies for the gases diffusion through the membrane with various pore widths are about 1-5 kJ·mol^-1.The results of transport diffusivities are comparable with that of Rao and Sircar(J.Membr.Sci.,1996),indicating the NEMD simulation method is a good tool for predicting the transport diffusivities for gases in porous materials,which is always difficult to be accurately measured by experiments.

关键词: non-equilibrium molecular dynamics, carbon membrane, transport diffusivity, flux, activation energy

WU Zhiqiang, LIU Zhiping, WANG Wenchuan, FAN Yiqun, XU Nanping. Diffusion of H₂,CO,N₂,O₂ and CH₄ Through Nanoporous Carbon Membranes[J]. , 2008, 16(5): 709-714.

吴志强, 刘志平, 汪文川, 范益群, 徐南平. Diffusion of H₂,CO,N₂,O₂ and CH₄ Through Nanoporous Carbon Membranes[J]. , 2008, 16(5): 709-714.

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Diffusion of H₂,CO,N₂,O₂ and CH₄ Through Nanoporous Carbon Membranes

Diffusion of H₂,CO,N₂,O₂ and CH₄ Through Nanoporous Carbon Membranes

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