物理化学学报Issue(2)：261-267,7.DOI:10.3866/PKU.WHXB201411271
多孔石墨烯分离CH4/CO2的分子动力学模拟
Molecular Dynamics Simulation of the Separation of CH4/CO2 by Nanoporous Graphene
摘要
Abstract
The processes involved in the separation of gaseous CH4/CO2 mixtures using a nanoporous graphene membrane were simulated using a molecular dynamics method, and the effects of three functional modifications (i.e., N/H, al H, and N/―CH3 modifications) in the nanopores were analyzed. The results showed that the gas molecules could form an adsorption layer on the surface of the graphene. The adsorption intensity of the CO2 molecules was higher than that of the CH4 molecules. The functional modifications in the nanopores not only reduced the permeable area, but also improved the adsorption intensity of the gas molecules by changing the potential distribution of atoms at the edge of nanopores, and therefore affecting the permeability and selectivity of the gas mixture being separated by the nanoporous graphene membranes. Furthermore, the permeability of the CO2 molecules was as high as 106 GPU (1 GPU=3.35×10-10 mol∙s-1∙m-2∙Pa-1), which was far greater than those of the existing polymer gas separation membranes. These results therefore demonstrate that nanoporous graphene membranes could be used in an extensive range of applications in industrial gas separation processes, such as natural gas processing and CO2 capture.关键词
多孔石墨烯/分离膜/分子动力学/功能化修饰Key words
Nanoporous graphene/Separation membrane/Molecular dynamics/Functional modification分类
化学化工引用本文复制引用
温伯尧,孙成珍,白博峰..多孔石墨烯分离CH4/CO2的分子动力学模拟[J].物理化学学报,2015,(2):261-267,7.基金项目
The project was supported by the Foundation for Innovative Research Groups of the National Natural Science Foundation of China (51121092) and National Funds for Distinguished Young Scientists, China (51425603).国家自然科学基金创新群体(51121092)和国家杰出青年科学基金(51425603)资助项目 （51121092）
