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Study on CO2/ N2 separation in four kinds of membrane materials based molecular simulation

Authors： GAO Yingjia，YAO Hui，BEI Pengzhi，YU Dan， ZHOU Dingyi，LIU Hongjing

Units： 1.School of Petrochemcial Engineering,Shenyang University of Technology,Liaoyang 111003,Liaoning,China; 2.Liaohe Petrochemical Company, PetroChina, Panjin 124022, Liaoning ,China

KeyWords： molecular simulation technology;gas separation membrane;CO2/N2

ClassificationCode：TQ028.8

year,volume(issue):pagination： 2020,40(3):72-80

Abstract：

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.

Funds：

辽宁省自然科学基金(NO.20170540685)；辽宁百千万人才项目；辽宁省教育厅，重点攻关项目（LZGD2019004）

AuthorIntro：

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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