Molecular dynamics simulation of diffusion of nitrobenzene in 3-methylimidazolium hexafluorophosphate ionic liquids
作者单位：School of Chemical and Biological EngineeringYancheng Institute of Technology Department of ChemistryNanjing University of Science & Technology School of Chemical Engineering and Materials ScienceZhejiang University of Technology
会议名称：《中国化学会第十二届全国量子化学会议》
会议日期：2014年
学科分类：081704[工学-应用化学] 07[理学] 070304[理学-物理化学(含∶化学物理)] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学]
摘 要：The diffusions of nitrobenzene（Ph NO2）in the three kinds of ionic liquids（ILs）,i.e.1-ethyl-3-methylimidazolium hexafluorophosphate（[Emim][PF6]）,1-butyl-3-methylimidazolium hexafluorophosphate（[Bmim][PF6]）,and 1-hexyl-3-methylimidazolium hexafluorophosphate（[Hmim][PF6]）were examined by molecular dynamics（MD）*** coefficients of Ph NO2,imidazole（Mim）cation and PF6 anion were calculated based on the Einstein *** influence of the different ionic liquids on the diffusion of Ph NO2 was *** results showed that at the same simulation concentration,the diffusion coefficients of all the species decrease with an increase of the side chain of 3-methylimidazolium hexafluorophosphate ionic liquids in the model *** simulation results are in good agreement with the electrochemical experiment reported by Chen et *** of the pair correlation functions（PCFs）of the simulation systems showed that the non-bond and hydrogen bond interactions are formed between Ph NO2–ionic liquid *** Coulomb and van der Waals（vd W）interactions are helpful for the diffusion of Ph NO2in 3-methylimidazolium hexafluorophosphate ionic liquids and the contribution from the vd W interaction is significantly greater than that from the Coulomb interaction in the *** the related coefficient（R）of mean square displacement（MSD）curve and PCFs,the diffusion of Ph NO2in[Hmim][PF6]ionic liquids is weaker than the other two ionic *** study has provided a theoretical direction for the experiments on the mass transfer of Ph NO2 in ionic liquids.