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

高压二氧化碳与离子液体二元混合体系的分子动力学模拟(英文)

作　　者：徐君臣 王松 喻文 徐琴琴 王伟彬 银建中 

机构地区：[1]State Key Laboratory of Fine Chemicals,School of Chemical Machinery,Dalian University of Technology

出　　处：《Chinese Journal of Chemical Engineering》2014年第2期153-163,共11页中国化学工程学报（英文版）

基　　金：Supported by the National Natural Science Foundation of China(20976026,20976028);the Natural Science Foundation of Liaoning Province(20102030,20031072)

摘　　要：Molecular dynamics simulation with an all-atom force field has been carded out on the two binary sys- tems of [bmim][PF6]-CO2 and [bmim][NO3]-CO2 to study the transport properties, volume expansion and micro- structures. 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 bv addition CO2 had a great influence on the orooerties of ILs.Molecular dynamics simulation with an all-atom force field has been carried out on the two binary systems of[bmim][PF6]-CO2and[bmim][NO3]-CO2to study the transport properties,volume expansion and microstructures.It was found that addition of CO2in 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 CO2in the liquid phase but less than 35%for the two simulated systems,which had a significant difference with CO2expanded 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 CO2had a great influence on the properties of ILs.

关 键 词：molecul~ dynamics simulation carbon dioxide ionic liquids DIFFUSION MICROSTRUCTURE 

分 类 号：O643.1[理学—物理化学]