Molecular dynamics simulation of acetonitrile at graphene electrode surface

YAO Meijie; WANG Yongpeng; LIANG Fei; LIU Shule

doi:10.13471/j.cnki.acta.snus.2021B005

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Molecular dynamics simulation of acetonitrile at graphene electrode surface

Research articles | 更新时间：2023-11-01

- Molecular dynamics simulation of acetonitrile at graphene electrode surface
- Acta Scientiarum Naturalium Universitatis Sunyatseni Vol. 61, Issue 2, Pages: 82-89(2022)
- 作者机构：
  
  中山大学材料科学与工程学院，广东广州 510275
- 作者简介：
- 基金信息：
- DOI：10.13471/j.cnki.acta.snus.2021B005
  CLC： O647;O645
- Published：25 March 2022，
  
  Received：18 February 2021，
  
  Accepted：18 March 2021
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姚眉捷,王永朋,梁斐等.乙腈在石墨烯极板表面的分子动力学模拟[J].中山大学学报(自然科学版),2022,61(02):82-89.

YAO Meijie,WANG Yongpeng,LIANG Fei,et al.Molecular dynamics simulation of acetonitrile at graphene electrode surface[J].Acta Scientiarum Naturalium Universitatis Sunyatseni,2022,61(02):82-89.
姚眉捷,王永朋,梁斐等.乙腈在石墨烯极板表面的分子动力学模拟[J].中山大学学报(自然科学版),2022,61(02):82-89. DOI： 10.13471/j.cnki.acta.snus.2021B005.

YAO Meijie,WANG Yongpeng,LIANG Fei,et al.Molecular dynamics simulation of acetonitrile at graphene electrode surface[J].Acta Scientiarum Naturalium Universitatis Sunyatseni,2022,61(02):82-89. DOI： 10.13471/j.cnki.acta.snus.2021B005.

摘要

采用分子动力学模拟的方法，研究了乙腈在超级电容器石墨烯极板表面的结构和动力学性质。通过密度分布、取向分布和扩散系数的计算，分析了团簇修饰以及极板电荷对乙腈结构和动力学性质的影响。模拟显示：团簇的修饰会产生强烈的空间位阻效应，使界面上乙腈的吸附和扩散都减弱，而带电极板则会对乙腈的取向产生明显改变，进而影响乙腈的输运性质。研究结果揭示了乙腈与石墨烯极板相互作用的微观机理，有助于理解服役工况下超级电容器极板附近溶剂的分布。

Abstract

Molecular dynamics （MD） simulations were performed to study the interfacial structure and dynamics of acetonitrile （ACN） on the graphene electrode surface in supercapacitors. The influence of cluster modification and charge densities on the structure and dynamics of ACN have been analyzed through density distribution， orientation distribution and diffusion analysis. Simulation results indicate that electrode modification with clusters will induce strong steric hindrance that impedes the adsorption and diffusion of ACN， while charges on the electrode will give rise to reorientation of ACN molecules that further affect their transport. Our simulations have revealed the microscopic mechanism of ACN-electrode interactions and would be helpful for understanding the distribution of solvent in supercapacitors under working conditions.

关键词

石墨烯乙腈超级电容器分子动力学

Keywords

grapheneacetonitrilesupercapacitorsmolecular dynamics

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Related Institution

School of Materials Science and Engineering，Sun Yat-sen University

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