非平衡分子动力学模拟在炭膜气体分离中的研究进展

Development of non-equilibrium molecular dynamics simulation of gas separation through carbon membranes

叙述了近年来非平衡分子动力学在炭膜气体分离中的研究进展,包括分子模拟方法的选取及非平衡分子动力学模拟的几个主要步骤;综述了气体混合物通过炭膜时传递和分离性能的影响因素(如孔结构及孔径大小、操作压力、温度、组分组成等);并对炭膜研究现状作了简要的概述,提出目前分子模拟在炭膜研究中所存在的问题,一方面是模型建立问题．另一方面是研究膜传递和分离机理性能所考察的影响因素还不够完善,加强对膜传递分离机理的研究,对膜的设计、制备及应用都有重要的指导意义。

This article reviews the recent years Non-equilibrium molecular dynamics simulation in the carbon membrane（CM） gas separation research progress, Including molecular simulation method selection and the several main steps of Non-equilibrium molecular dynamics simulation. The effect of the various factors, which is the structure and size of the pore, pressure, temperature, and feed com- position is investigated in detail. The problems of CM studies are also discussed, one side in the pore models of CM, and on the other hand is studies the influence factor which the membrane transmission and the separation mechanism performance inspects insufficiently to be also perfect. Strengthening separates the mechanism to the membrane transmission the research, to the membrane design, the preparation and the application all has the important guiding significance.