多孔石墨烯气体分离膜分子渗透机理

doi:10.3969/j.issn.0438-1157.2014.08.025

化工学报 ›› 2014, Vol. 65 ›› Issue (8): 3026-3031.DOI: 10.3969/j.issn.0438-1157.2014.08.025

多孔石墨烯气体分离膜分子渗透机理

孙成珍¹, 张锋², 柳海², 白博峰¹

1 西安交通大学动力工程多相流国家重点实验室, 陕西西安 710049;
2 中国石油新疆油田分公司采气一厂, 新疆克拉玛依 834000

收稿日期:2013-11-13 修回日期:2014-03-14 出版日期:2014-08-05 发布日期:2014-08-05
通讯作者: 白博峰
基金资助:
国家自然科学基金创新群体项目（51121092）。

Molecular permeation in nanoporous graphene gas separation membranes

SUN Chengzhen¹, ZHANG Feng², LIU Hai², BAI Bofeng¹

1 State Key Laboratory of Multiphase Flow in Power Engineering, Xi'an Jiaotong University, Xi'an 710049, Shaanxi, China;
2 First Gas Production Factory, PetroChina Xinjiang Oilfield Branch Company, Karamay 834000, Xinjiang, China

Received:2013-11-13 Revised:2014-03-14 Online:2014-08-05 Published:2014-08-05
Supported by:
supported by the National Natural Science Foundation of China for Creative Research Groups (51121092).

摘要/Abstract

摘要： 通过分子动力学方法模拟了4种不同气体分子（He，H₂，N₂和CH₄）在多孔石墨烯气体分离膜中的穿透过程，揭示了气体分子穿透石墨烯纳米孔的渗透机理，指出分子的渗透不仅与其动力学参数有关，如分子直径和质量，还与分子在石墨烯表面的吸附有关。石墨烯表面的吸附层给气体分子的渗透提供了一个额外的路径，因此分子在石墨烯表面的吸附越强，分子的渗透通量越大。同时，不同大小的纳米孔下H₂分子的渗透通量都随着压力的增加而线性增加。

关键词: 分离, 渗透, 分子模拟, 膜

Abstract: A molecular dynamics simulation was performed to probe the mechanism of molecular permeation through nanoporous graphene gas separation membranes. The investigation involves 4 different gas molecules (He, H₂, N₂ and CH₄) permeating 9 graphene nanopores with different sizes. The results show that the permeation flux depends not only on the kinetic parameters of molecules, i.e. molecular mass and kinetic diameter, but also on the adsorption of molecules on the surface of graphene membrane. Apart from the permeation free of interactions with the graphene surface, the adsorption layer composed of molecules with high densities on the graphene surface provides an additional way for molecular permeation, increasing the permeation flux as the molecular adsorption increases. In addition, the permeation flux of H₂ molecules increases linearly with the pressure for different graphene nanopores.

Key words: separation, permeation, molecular simulation, membrane

中图分类号:

TQ028.1

孙成珍, 张锋, 柳海, 白博峰. 多孔石墨烯气体分离膜分子渗透机理[J]. 化工学报, 2014, 65(8): 3026-3031.

SUN Chengzhen, ZHANG Feng, LIU Hai, BAI Bofeng. Molecular permeation in nanoporous graphene gas separation membranes[J]. CIESC Journal, 2014, 65(8): 3026-3031.

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多孔石墨烯气体分离膜分子渗透机理

Molecular permeation in nanoporous graphene gas separation membranes

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