Molecular dynamics simulation of ion transportation through graphene nanochannels

作     者：陈辰 陈云飞 沙菁■ 伍根生 马建 李堃 纪安平 Chen Chen;Chen Yunfei;Sha Jingjie;Wu Gensheng;Ma Jian;Li Kun;Ji Anping

作者机构：东南大学机械工程学院南京211189 东南大学江苏省微纳生物医疗器械设计与制造重点实验室南京211189 南京林业大学机械电子工程学院南京210037 

出 版 物：《Journal of Southeast University(English Edition)》 (东南大学学报（英文版）)

年 卷 期：2017年第33卷第2期

页      面：171-176页

核心收录：

学科分类：07[理学] 070205[理学-凝聚态物理] 08[工学] 080501[工学-材料物理与化学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0702[理学-物理学] 

基　　金：The National Basic Research Program of China(973Program)(No.2011CB707600) the National Natural Science Founda tion of China(No.51435003,51375092) the Natural Science Foundation of Jiangsu Province(No.BK20160935) the Natural Science Foundation of Higher Education Institutions of Jiangsu Province(No.16KJB460015) 

主　　题：molecular dynamics simulation ion transportation graphene nanochannels ionic conductance 

摘      要：The model of ion transportation through graphene nanochannels is established by the molecular dynamics simulation method. Statistics of the electric potential and charge distribution are made, respectively, on both sides of graphene nanopore with various diameters. Then, their changing relationship with respect to the nanopore diameter is determined. When applying a uniform electric field, polar water molecules are rearranged so that the corresponding relationship between the polarized degree of these molecules and the nanopore diameter can be created. Based on the theoretical model of ion transportation through nanochannels,the changing relationship between the concentration of anions/cations in nanochannels and bulk solution concentration is quantitatively analyzed. The results show that the increase of potential drop and charge accumulation, as well as a more obvious water polarization, will occur with the decrease of nanopore diameter. In addition, hydrogen ion concentration has a large proportion in nanochannels with a sodium chloride（NaCl） solution at a relative low concentration. As the NaCl concentration increases, the concentration appreciation of sodium ions tends to be far greater than the concentration drop of chloride ions. Therefore, sodium ion concentration makes more contribution to ionic conductance.