东南大学学报（英文版）2017，Vol.33Issue(2)：171-176,6.DOI:10.3969/j.issn.1003-7985.2017.02.008
石墨烯纳通道中离子输运的分子动力学模拟
Molecular dynamics simulation of ion transportation through graphene nanochannels
摘要
Abstract
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.关键词
分子动力学模拟/离子输运/石墨烯纳通道/离子电导Key words
molecular dynamics simulation/ion transportation/graphene nanochannels/ionic conductance分类
通用工业技术引用本文复制引用
陈辰,陈云飞,沙菁(契),伍根生,马建,李堃,纪安平..石墨烯纳通道中离子输运的分子动力学模拟[J].东南大学学报（英文版）,2017,33(2):171-176,6.基金项目
The National Basic Research Program of China(973 Program)(No.2011CB707600),the National Natural Science Foundation 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). （973 Program）
