A molecular dynamics simulation of the structure of ionic liquid (BMIM^+/PF_6^-)/rutile (110) interface

作     者：WANG Shu1, CAO Zhen1, LI Shu1 & YAN TianYing1,2 1 Institute of New Energy Material Chemistry and Department of Material Chemistry, Nankai University, Tianjin 300071, China 2 Institute of Scientific Computing, Nankai University, Tianjin 300071, China 

作者机构：Institute of New Energy Material Chemistry and Department of Material Chemistry Nankai University Tianjin China Institute of Scientific Computing Nankai University Tianjin China 

出 版 物：《Science China Chemistry》 (中国科学（化学英文版）)

年 卷 期：2009年第52卷第9期

页      面：1434-1437页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 070303[理学-有机化学] 0703[理学-化学] 

基　　金：Supported by the National Natural Science Foundation of China (Grant Nos. 20503013 & 20873068) the 973 Program (Grant No. 2009CB220100) the 863 program (Grant No. 2007AA03Z225) 

主　　题：molecular dynamics simulation ionic liquid rutile (110) interface 

摘      要：The interfacial structure between the room-temperature ionic liquid, 1-butyl-3-methyl-imidazolium hexafluorophosphate (BMIM+/PF6-) and rutile (110) surface is simulated by classical molecular dynam-ics simulation, aiming to model a crucial constituent of the electrolyte/semiconductor interface. The simulation results show several enhanced layers forming in the interfacial region, especially for the anions. A well ordered double layering structure of the ions is also observed in the interfacial region. The cations are found to organize themselves in a parallel alignment with respect to the TiO2 slab, with an obvious elongation of the side chains.