分子模拟技术在气体膜分离研究中的应用  

Application of Molecular Simulation Technique in Gas Membrane Separation Processes

作　　者：钟璟[1] 黄维秋[2] 殷开梁[1] 

机构地区：[1]江苏工业学院化学工程系,常州213016 [2]江苏工业学院机械工程系,常州213016

出　　处：《化工进展》2005年第7期743-748,共6页Chemical Industry and Engineering Progress

基　　金：国家自然基金项目(No.20406007);江苏省自然科学基金创新人才项目(No.BK2003402)资助。

摘　　要：回顾了分子模拟技术在气体膜分离领域的应用,介绍了各种模拟方法的特点,阐述了具体的应用范围、存在的问题及发展趋势。表明分子模拟在定性分析气体与膜材料的亲和性、预测渗透系数和分离因子方面有一定价值,但离定量预测和分析还有一定距离,非平衡分子动力学是适用于气体膜分离研究的方法,其研究还处于初期阶段。The application of the molecular simulation technique in gas separation processes is reviewed in this paper. The characteristics of different simulation methods are introduced; and the application range, problems and future trend are presented. The molecular simulation technique is a good tool in qualitatively analyzing the affinity of membrane material with gas, predicting permeability and separation factor, but it has some difficulties in quantitative analysis and prediction. The non - equilibrium molecular dynamic method is suitable for studying the gas membrane separation processes, but the research is only in its initial stage.

关 键 词：气体分离膜 分子模拟 模拟方法 非平衡分子动力学 亲和性 渗透系数 

分 类 号：TQ028.8[化学工程]