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

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

Abstract

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

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

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.

徐君臣, 王松, 喻文, 徐琴琴, 王伟彬, 银建中. Molecular Dynamics Simulation for the Binary Mixtures of High Pressure Carbon Dioxide and Ionic Liquids[J]. Chinese Journal of Chemical Engineering, 2014, 22(2): 153-163.

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