Structure of a Mixture of Graphene Plates and Ionic Liquid 1-Octyl-3-methylimidazolium Hexafluoroborate  

作　　者：CHEN Siyan GAO Zhenhai 

机构地区：[1]State Key Laboratory of Supramolecular Structure and Materials, College of Chemistry, Jilin University, Changchun 130012, P. R.China [2]State Key Laboratory of Automotive Simulation and Control, Jilin University, Changchun 130025, P. R. China

出　　处：《Chemical Research in Chinese Universities》2018年第4期598-603,共6页高等学校化学研究（英文版）

基　　金：Supported by the National Natural Science Foundation of China（No.4021522304）.

摘　　要：We reported a molecular dynamics simulation study of a mixture of 1-octyl-3-methylimidazolium hexa- fluoroborate（[C8MIN]^＋[PF6]^-）, an ionic liquid, and pristine graphene. Our simulations were performed under various conditions, including several temperatures and distances between graphene plates. By studying the liquid structure of the ionic-liquid graphene mixture, we found that the transition for the ionic liquids entering the middle of two graphene plates should occur within 1.00 and 1.50 nm in the temperature range studied（300-600 K）. We also studied the pair correlations between the graphene plates and the head and tail of the cation and the anion. Our study at the molecular level can aid in understanding the detailed molecular structure of the mixture.We reported a molecular dynamics simulation study of a mixture of 1-octyl-3-methylimidazolium hexa- fluoroborate（[C8MIN]^＋[PF6]^-）, an ionic liquid, and pristine graphene. Our simulations were performed under various conditions, including several temperatures and distances between graphene plates. By studying the liquid structure of the ionic-liquid graphene mixture, we found that the transition for the ionic liquids entering the middle of two graphene plates should occur within 1.00 and 1.50 nm in the temperature range studied（300-600 K）. We also studied the pair correlations between the graphene plates and the head and tail of the cation and the anion. Our study at the molecular level can aid in understanding the detailed molecular structure of the mixture.

关 键 词：NANOFLUID GRAPHENE Ionic liquid Molecular dynamic 

分 类 号：TQ028[化学工程] O646.1[理学—物理化学]