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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。
The research status of carbon molecular sieve membrane gas separation mechanism in recent years is introduced, including the development and selection of simulation methods, the existing unbalanced molecular dynamics method and the current simulation results. In this paper, the basic principle and method of carbon monoxide molecular sieve membrane gas separation mechanism simulation by using dual-controlled volume giant canonical molecular dynamics (DCV GCMD) method are introduced in detail. Put forward the existing problems in the simulation research and the future development direction. So far, there is no good comparability between the simulation results and the experimental data. By analyzing the possible reasons and giving suggestions for further improvement of the simulation,