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[1] Chen Chen, Chen Yunfei, Sha Jingjie, et al. Molecular dynamics simulation of ion transportationthrough graphene nanochannels [J]. Journal of Southeast University (English Edition), 2017, 33 (2): 171-176. [doi:10.3969/j.issn.1003-7985.2017.02.008]
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Molecular dynamics simulation of ion transportationthrough graphene nanochannels()
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Journal of Southeast University (English Edition)[ISSN:1003-7985/CN:32-1325/N]

Volumn:
33
Issue:
2017 2
Page:
171-176
Research Field:
Materials Sciences and Engineering
Publishing date:
2017-06-30

Info

Title:
Molecular dynamics simulation of ion transportationthrough graphene nanochannels
Author(s):
Chen Chen1;  2;  Chen Yunfei1;  2;  Sha Jingjie1;  2;  Wu Gensheng3;  Ma Jian1;  2;  Li Kun1;  2;  Ji Anping1;  2
1School of Mechanical Engineering, Southeast University, Nanjing 211189, China
2Jiangsu Key Laboratory for Design and Manufacture of Micro-Nano Biomedical Instruments, Southeast University, Nanjing 211189, China
3School of Mechanical and Electronic Engineering, Nanjing Forestry University, Nanjing 210037, China
Keywords:
molecular dynamics simulation;  ion transportation;  graphene nanochannels;  ionic conductance
PACS:
TB383
DOI:
10.3969/j.issn.1003-7985.2017.02.008
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.

References:

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Memo

Memo:
Biographies: Chen Chen(1991—), male, graduate; Chen Yunfei(corresponding author), male, doctor, professor, yunfeichen@seu.edu.cn.
Foundation items: 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).
Citation: Chen Chen, Chen Yunfei, Sha Jingjie, et al.Molecular dynamics simulation of ion transportation through graphene nanochannels[J].Journal of Southeast University(English Edition), 2017, 33(2):171-176.DOI:10.3969/j.issn.1003-7985.2017.02.008.
Last Update: 2017-06-20