Potential of Mean Force between CO2 and CH4 in Typical Ionic Liquid Systems by Molecular Dynamics Simulation

Zhe CUI  Yandong GUO  Feng HUO  Xiaodong XIE

doi:10.12034/j.issn.1009-606X.217245

The Chinese Journal of Process Engineering >

2018 , Vol. 18 >Issue 1: 182 - 189

DOI: https://doi.org/10.12034/j.issn.1009-606X.217245

Process & Technology

Potential of Mean Force between CO2 and CH4 in Typical Ionic Liquid Systems by Molecular Dynamics Simulation

Zhe CUI Yandong GUO Feng HUO Xiaodong XIE

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1. College of Mathematics and Physics, Bohai University, Jinzhou, Liaoning 121013, China; 2. Beijing Key Laboratory of Ionic Liquids Clean Process, Institute of Process Engineering, Chines Academy of Sciences, Beijing 100190, China

Received date: 2017-05-25

Revised date: 2017-06-16

Online published: 2018-01-29

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Abstract

The microscopic structure of ionic liquids (ILs) [Emim][Tf2N], [Emim][BF4], [Bmim][Tf2N] and [Bmim][BF4] around gas molecules CO2/CH4 was obtained by analyzing radial distribution functions from molecular dynamic (MD) simulation. In addition, the potential of mean force (PMF) of CO2 and CH4 molecular pairs in the four systems were calculated respectively by weighted histogram analysis method under different umbrella sampling with MD simulation. The results showed that the potential well of CO2 in [Bmim][Tf2N] is the deepest in the four types of ILs. The indicator from PMF curves in molecular level is consistent with the solubility in experiment. The PMF indicator plays an important role in choosing proper cations and anions to design the specific ILs for gas separation.

Key words： ILs; MD simulation; PMF; cobalt(II)

Cite this article

Zhe CUI Yandong GUO Feng HUO Xiaodong XIE . Potential of Mean Force between CO2 and CH4 in Typical Ionic Liquid Systems by Molecular Dynamics Simulation[J]. The Chinese Journal of Process Engineering, 2018 , 18(1) : 182 -189 . DOI: 10.12034/j.issn.1009-606X.217245

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