【摘要】 介绍了近几年来碳分子筛膜气体分离机理研究的状况,包括模拟方法的发展和选择、已有的非平衡分子动力学方法及目前模拟研究成果。详细地介绍了采用双控容积巨正则分子动力学(DCV GCMD)方法进行碳分子筛膜气体分离机理模拟的基本原理和实现方法。提出了现有模拟研究所存在的问题及今后发展方向。到目前为止,已有模拟结果和实验数据还没有很好的可比性,通过分析可能的原因并给出了进一步完善模拟的建议。更多还原

【Abstract】 Computer simulation of the mechanism of gas separation through carbon molecular sieve membranes (CMSM) has been developed in recent years, including the development and choice of simulation methods, and the non-equilibrium molecular dynamics method. Basic principles and implementation methods of the simulation of the mechanism of gas separation through CMSM using a dual control volume grand canonical molecular dynamics method are presented in detail. The problems involved in simulation studies are reported and future developments are proposed. It is also indicated that the numerical values for permeability between simulation and experiment have no direct comparison in the simulation studies reported, and some possible reasons and proposals for solving the problems are also given.更多还原