Computer simulation studies on gas permeation of propane and propylene across ZSM-5 membranes by a non-equilibrium molecular dynamics technique
Computer simulation studies on gas permeation of propane and propylene across ZSM-5 membranes by a non-equilibrium molecular dynamics technique
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DOI：
10.1016/s1383-5866(03)00040-6
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发表时间：
2003-07
影响因子：
8.6
通讯作者：
Yi Zhang;S. Furukawa;T. Nitta
中科院分区：
文献类型：
--
作者：
Yi Zhang;S. Furukawa;T. Nitta
利用非平衡分子动力学（NEMD）技术模拟了纯气体和混合气体在ZSM-5膜上的渗透。选择丙烷和丙烯作为渗透气体。模拟计算的理想分离因子和丙烯对丙烷的过选择性与实验数据吻合较好，但模拟所得的渗透率比实验结果高一个数量级左右。对于纯气体渗透，丙烷的渗透率小于丙烯，而对于混合气体渗透，由于丙烷的竞争吸附，丙烷的渗透率大于丙烯。模拟结果表明，丙烷和丙烯通过ZSM-5膜的渗透机理是选择性吸附后在沸石孔中扩散。
A non-equilibrium molecular dynamics (NEMD) technique has been utilized to simulate permeation of pure and mixed gases across ZSM-5 membranes. Propane and propylene are chosen as permeating gases. The ideal separation factor and the permselectivity of propylene to propane calculated from simulations are in good agreement with the experimental data though the permeabilities from simulations are about one order higher than those of experiments. For pure gas permeation, permeability of propane is smaller than that of propylene, while for mixed-gas permeation, it becomes larger than that of propylene due to the competitive adsorption of propane. The present simulations have suggested that the permeation mechanism of propane and propylene across ZSM-5 membranes is selective adsorption followed by diffusion in zeolite pores.