Molecular Dynamics Simulation for the Binary Mixtures of High Pressure Carbon Dioxide and Ionic Liquids

徐君臣; 王松; 喻文; 徐琴琴; 王伟彬; 银建中

doi:10.1016/S1004-9541(14)60006-9

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Molecular Dynamics Simulation for the Binary Mixtures of High Pressure Carbon Dioxide and Ionic Liquids

化工热力学 | Updated：2026-01-06

- Molecular Dynamics Simulation for the Binary Mixtures of High Pressure Carbon Dioxide and Ionic Liquids
- Chinese Journal of Chemical Engineering Vol. 22, Issue 2, Pages: 153-1631004-954160006-9(2014)
- Affiliations：
  
  Key Laboratory of Advanced Process Control for Light Industry of Jiangnan University,Wuxi,China,214122
- Author bio：
- Funds：
- DOI：10.1016/S1004-9541(14)60006-9
  CLC：
- Published：2014
- Accepted：
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XU Junchen, WANG Song, YU Wen, XU Qinqin, WANG Weibin, YIN Jianzhong. Molecular Dynamics Simulation for the Binary Mixtures of High Pressure Carbon Dioxide and Ionic Liquids[J]. Chin.J.Chem.Eng., 2014, 22(2): 153-163.
DOI：

XU Junchen, WANG Song, YU Wen, XU Qinqin, WANG Weibin, YIN Jianzhong. Molecular Dynamics Simulation for the Binary Mixtures of High Pressure Carbon Dioxide and Ionic Liquids[J]. Chin.J.Chem.Eng., 2014, 22(2): 153-163. DOI： 10.1016/S1004-9541(14)60006-9.

摘要

Abstract

Molecular dynamics simulation with an all-atom force field has been carried out on the two binary systems of [bmim

]

[PF

]

-CO

and [bmim

]

[NO

]

-CO

to study the transport properties

volume expansion and microstructures. It was found that addition of CO

in the liquid phase can greatly decrease the viscosity of ionic liquids (ILs) and increase their diffusion coefficient obviously. Furthermore

the volume expansion of ionic liquids was found to increase with the increase of the mole fraction of CO

in the liquid phase but less than 35% for the two simulated systems

which had a significant difference with CO

expanded organic solvents. The main reason was that there were some void spaces inter and intra the molecules of ionic liquids. Finally

site to site radial distribution functions and corresponding number integrals were investigated and it was found that the change of microstructures of ILs by addition CO

had a great influence on the properties of ILs.

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