膜科学与技术

分子模拟研究气体在四种膜材料中的分离行为

作者：高缨佳，姚辉，贝鹏志，于丹，周定一，刘红晶

单位： 1.沈阳工业大学石油化工学院，辽阳 111003；2.中国石油天然气股份有限公司辽河石化分公司，盘锦124022

关键词：分子模拟技术；气体分离膜；CO2/N2

出版年,卷(期):页码： 2020,40(3):72-80

摘要：

本文利用分子模拟技术，从分子水平上研究CO2/N2在四种常见高分子膜材料中的渗透机理与分离性能。通过分子动力学方法和蒙特卡罗方法对材料的微观性质和CO2/N2在四种材料中的溶解扩散过程进行模拟计算。将计算结果与文献值对比，结果显示具有一致性。材料的微观作用决定材料在气体分离方面的宏观性能，计算结果从微观角度揭示了材料分子结构的自由体积尺寸越大，气体在材料中的扩散性能越强；而材料中空穴的数量越多，气体在材料中的溶解性能越好。计算结果表明本文模拟的两种橡胶态聚合物具有高灵活性的分子链和较小的内聚能密度，而本文模拟的两种玻璃态聚合物则与之相反，这使得CO2/N2在两种橡胶态聚合物中的渗透性能大于其在两种玻璃态聚合物的渗透性能。

In this paper, the molecular simulation technique has been used to investigate CO2/N2 separation properties and separation mechanism in four kinds of common polymer membranes . Using MD and GCMC method, the properties?of?membranes was stimulated and the solution and diffusion processes of CO2/N2 in four kinds of polymer membranes were obtained. The values caculated are in good agreement with the experimental results. The results show that the gas diffusion coefficients in membrane materials increases with the increase of free volume size.The gas solubility coefficients in materials increases with the more hole. The microscopic properties of the materials are the key factors that determine the macroscopic properties of the material. Since the rubbery polymers have more flexible chain and smaller cohesive energy density than the glassy polymers,the permeability coefficients of CO2/ N2 in the rubbery polymers is greater than those in the glassy polymers.

第一作者简介：高缨佳（1996-），女，辽宁辽阳，硕士，气体分离膜，E-mail：1057694072@qq.com通讯作者，E-mail：liuhongjing_101@126.com

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