Molecular Dynamics Simulation of Ionic Liquids: The Effect of the Electronic Polarizability
Prof. Tian-Ying Yan
College of Material Science and Engineering, Nankai University

An electronically polarizable force field based on Thole model has been developed for the ionic liquids (ILs). Molecular dynamics simulation studies were then performed on both the polarizable and non-polarizable versions of the model of IL 1-ethyl-3- methylimidazolium nitrate (EMIM+/NO3-). The current study shows that introducing the electronic polarizability for the polarizable model leads to the quite different structural properties than the non-polarizable model. The ionic packing pattern is found to be strongly altered around NO3-, which leads to the different anion-anion center of mass partial radial distribution function. A common feature shared by both models is that they all retain the memory of the crystal structure, even though the simulation performed at 400 K is more than 100 K higher than the melting point (38 ℃). The polarizable model also improves transport properties, which is in better agreement with experiment. The current study shows that polarization effect is important in ILs.

About the Speaker

言天英, 研究员, 博士生导师。1992年本科毕业于厦门大学, 2003年获得美国韦恩州立大学博士学位。2003年至2004年期间为美国犹他大学博士后。2004年聘为副教授加入南开大学化学学院; 2010年晋升为研究员, 目前在南开大学材料科学与工程学院。研究方向是理论与计算化学、分子动力学模拟、功能材料设计; 主要开展新能源与材料化学相关体系的理论与计算化学方面的研究。发表SCI收录论文80多篇。

2016-10-21 2:00 PM
Room: A203 Meeting Room
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