CO2和CH4在离子液体体系中的平均力位能的分子动力学模拟

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

过程工程学报 ›› 2018, Vol. 18 ›› Issue (1): 182-189.DOI: 10.12034/j.issn.1009-606X.217245

CO2和CH4在离子液体体系中的平均力位能的分子动力学模拟

崔哲^1,2，郭艳东^1*，霍锋²，谢小东^1,2

1. 渤海大学数学与物理学院，辽宁锦州 121013；2. 中国科学院过程工程研究所离子液体与绿色过程重点实验室，北京 100190

收稿日期:2017-05-25 修回日期:2017-06-16 出版日期:2018-02-22 发布日期:2018-01-29
通讯作者: 郭艳东 gyd1030@163.com
基金资助:
国家自然科学基金青年项目;国家自然科学基金青年项目;国家自然科学基金青年项目;国家自然科学基金青年项目;中国辽宁省自然科学基金;中国辽宁省教育委员会

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

Zhe CUI^1,2, Yandong GUO^1*, Feng HUO², Xiaodong XIE^1,2

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:2017-05-25 Revised:2017-06-16 Online:2018-02-22 Published:2018-01-29

摘要/Abstract

摘要： 通过研究分子动力学模拟的径向分布函数，获得了气体分子CO2/CH4周围[Emim][Tf2N], [Emim][BF4], [Bmim][Tf2N]和[Bmim][BF4]等体系的微观结构，通过加权柱状图和伞形采样分别计算了4种体系中CO2和CH4分子对的平均力势能. 结果表明， [Bmim][Tf2N]中CO2的势阱在4类离子液体中最深，在分子水平下获得的平均力势能与实际溶解度一致，平均力势能在选择合适的阴阳离子用于设计开发气体分离的离子液体时起到了重要作用.

关键词: 离子液体, 分子动力学模拟, 平均力位能, CO2

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)

崔哲郭艳东霍锋谢小东. CO2和CH4在离子液体体系中的平均力位能的分子动力学模拟[J]. 过程工程学报, 2018, 18(1): 182-189.

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]. Chin. J. Process Eng., 2018, 18(1): 182-189.

参考文献

[1] Zhang S J, Sun J, Zhang X C, Xin J Y, Miao Q Q, Wang J J. Ionic liquid-based green processes for energy production [J]. Chemical Society Reviews 2014, 43, (22), 7838-7869.
[2] Seddon K R. Ionic liquids for clean technology [J]. Journal of Chemical Technology and Biotechnology 1997, 68, (4), 351-356.
[3] Zhang Y, He H, Dong K, Fan M, Zhang S. A DFT study on lignin dissolution in imidazolium-based ionic liquids [J]. RSC Advances 2017, 7, (21), 12670-12681.
[4] Zhou J, Liu X, Zhang S, Zhang X, Yu G. Effect of small amount of water on the dynamics properties and microstructures of ionic liquids [J]. AIChE Journal 2016, DOI: 1002/aic.15594.
[5] Liu X M, Zhang X C, Zhou G H, Yao X Q, Zhang S J. All-atom and united-atom simulations of guanidinium-based ionic liquids [J]. Science China-Chemistry 2012, 55, (8), 1573-1579.
[6] Dong K, Zhang S J, Wang Q. A new class of ion-ion interaction: Z-bond [J]. Science China-Chemistry 2015, 58, (3), 495-500.
[7] Zhang S J, Huo F. Angstrom science: Exploring aggregates from a new viewpoint [J]. Green Energy & Environment 2016, 1, (1), 75-78.
[8] Chen S M, Zhang S J, Liu X M, Wang J Q, Wang J J, Dong K, Sun J, Xu B H. Ionic liquid clusters: structure, formation mechanism, and effect on the behavior of ionic liquids [J]. Physical Chemistry Chemical Physics 2014, 16, (13), 5893-5906.
[9] Blanchard L A, Gu Z Y, Brennecke J F. High-pressure phase behavior of ionic liquid/CO2 systems [J]. Journal of Physical Chemistry B 2001, 105, (12), 2437-2444.
[10] Cui G k, Wang J J, Zhang S J. Active chemisorption sites in functionalized ionic liquids for carbon capture [J]. Chemical Society Reviews 2016, 45, (15), 4307-4339.
[11] Dai Z D, Noble R D, Gin D L, Zhang X P, Deng L Y. Combination of ionic liquids with membrane technology: A new approach for CO2 separation [J]. Journal of Membrane Science 2016, 497, 1-20.
[12] Zhang X P, Zhang X C, Dong H F, Zhao Z J, Zhang S J, Huang Y. Carbon capture with ionic liquids: overview and progress [J]. Energy & Environmental Science 2012, 5, (5), 6668-6681.
[13] Humphrey W, Dalke A, Schulten K. VMD: Visual molecular dynamics [J]. Journal of Molecular Graphics & Modelling 1996, 14, (1), 33-38.
[14] Gutowski K E, Maginn E J. Amine-Functionalized Task-Specific Ionic Liquids: A Mechanistic Explanation for the Dramatic Increase in Viscosity upon Complexation with CO2 from Molecular Simulation [J]. Journal of the American Chemical Society 2008, 130, (44), 14690-14704.
[15] Gupta K M, Chen Y F, Hu Z Q, Jiang J W. Metal-organic framework supported ionic liquid membranes for CO2 capture: anion effects [J]. Physical Chemistry Chemical Physics 2012, 14, (16), 5785-5794.
[16] Zhang X C, Liu X M, Yao X Q, Zhang S J. Microscopic Structure, Interaction, and Properties of a Guanidinium-Based Ionic Liquid and Its Mixture with CO2 [J]. Industrial & Engineering Chemistry Research 2011, 50, (13), 8323-8332.
[17] Torrie G M, Valleau J P. Non-Physical Sampling Distributions in Monte-Carlo Free-Energy Estimation - Umbrella Sampling [J]. Journal of Computational Physics 1977, 23, (2), 187-199.
[18] Kumar S, Bouzida D, Swendsen R H, Kollman P A, Rosenberg J M. The Weighted Histogram Analysis Method for Free-Energy Calculations on Biomolecules. 1. The Method [J]. Journal of Computational Chemistry 1992, 13, (8), 1011-1021.
[19] Frenkel D, Smit B. Understanding Molecular Simulation: From Algorithms to Applications [M]. Academic Press, Inc 1996, p 66.
[20] Plimpton S. Fast Parallel Algorithms for Short-Range Molecular-Dynamics [J]. Journal of Computational Physics 1995, 117, (1), 1-19.
[21] Liu Z P, Chen T, Bell A, Smit B. Improved United-Atom Force Field for 1-Alkyl-3-methylimidazolium Chloride [J]. Journal of Physical Chemistry B 2010, 114, (13), 4572-4582.
[22] Martinez L, Andrade R, Birgin E G, Martinez J M. PACKMOL: A Package for Building Initial Configurations for Molecular Dynamics Simulations [J]. Journal of Computational Chemistry 2009, 30, (13), 2157-2164.
[23] de Meyer, F J M, Venturoli M, Smit B. Molecular simulations of lipid-mediated protein-protein interactions [J]. Biophysical Journal 2008, 95, (4), 1851-1865.

CO2和CH4在离子液体体系中的平均力位能的分子动力学模拟

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

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