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《中国化学工程学报(英文版)》 2008-05
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Diffusion of H_2,CO,N_2,O_2 and CH_4 Through Nanoporous Carbon Membranes

WU Zhiqiang 1 ,LIU Zhiping 1,WANG Wenchuan1 ,FAN Yiqun 2and XU Nanping 2 1 Division of Molecule and Materials Simulation,Key Lab for Nanomaterials,Ministry of Education,Beijing Uni- versity of Chemical Technology,Beijing 100029,China2 Membrane Science and Technology Research Center,Nanjing University of Technology,Nanjing 210009,China  
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 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 have a magnitude of 10- 7 m2·s -1for 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 al- ways difficult to be accurately measured by experiments.
【Fund】: the State Key Development Program for Basic Research of China(2003CB615707);; the National NaturalScience Foundation of China(20736005).
【CateGory Index】: O645.14
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