SCI和EI收录∣中国化工学会会刊

Chinese Journal of Chemical Engineering ›› 2014, Vol. 22 ›› Issue (2): 153-163.DOI: 10.1016/S1004-9541(14)60006-9

• 化工热力学 • 上一篇    下一篇

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   

  1. Key Laboratory of Advanced Process Control for Light Industry of Jiangnan University, Wuxi 214122, China
  • 收稿日期:2012-11-15 修回日期:2013-01-25 出版日期:2014-02-05 发布日期:2014-01-28
  • 通讯作者: YIN Jianzhong
  • 基金资助:

    Supported by the National Natural Science Foundation of China (20976026, 20976028) and the Natural Science Foundation of Liaoning Province (20102030, 20031072).

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

XU Junchen, WANG Song, YU Wen, XU Qinqin, WANG Weibin, YIN Jianzhong   

  1. Key Laboratory of Advanced Process Control for Light Industry of Jiangnan University, Wuxi 214122, China
  • Received:2012-11-15 Revised:2013-01-25 Online:2014-02-05 Published:2014-01-28
  • Contact: YIN Jianzhong
  • Supported by:

    Supported by the National Natural Science Foundation of China (20976026, 20976028) and the Natural Science Foundation of Liaoning Province (20102030, 20031072).

摘要: Molecular dynamics simulation with an all-atom force field has been carried out on the two binary systems of [bmim][PF6]-CO2 and [bmim][NO3]-CO2 to study the transport properties, volume expansion and microstructures. It was found that addition of CO2 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 CO2 in the liquid phase but less than 35% for the two simulated systems, which had a significant difference with CO2 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 CO2 had a great influence on the properties of ILs.

关键词: molecular dynamics simulation, carbon dioxide, ionic liquids, diffusion, microstructure

Abstract: Molecular dynamics simulation with an all-atom force field has been carried out on the two binary systems of [bmim][PF6]-CO2 and [bmim][NO3]-CO2 to study the transport properties, volume expansion and microstructures. It was found that addition of CO2 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 CO2 in the liquid phase but less than 35% for the two simulated systems, which had a significant difference with CO2 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 CO2 had a great influence on the properties of ILs.

Key words: molecular dynamics simulation, carbon dioxide, ionic liquids, diffusion, microstructure