• 文献标题:   Interfacial tension of the graphene-water solid-liquid interface: how to handle the electrostatic interactions?
  • 文献类型:   Article
  • 作  者:   GHOUFI A, MALFREYT P
  • 作者关键词:   interfacial tension, reaction field method, graphenewater interface
  • 出版物名称:   MOLECULAR PHYSICS
  • ISSN:   0026-8976 EI 1362-3028
  • 通讯作者地址:  
  • 被引频次:   2
  • DOI:   10.1080/00268976.2021.1948121 EA JUL 2021
  • 出版年:   2021

▎ 摘  要

We report molecular simulations of different graphene-water interfaces. Our aim is to calculate the interfacial tension as accurately as possible for a reasonable computational time by tuning on the value of the cut-off radius and the way of calculating the electrostatic interactions. We focus on the structure of water close to the graphene surface and on the profile of the interfacial tension along the direction normal to the surface. We then compare the Ewald summation method with two versions of the Reaction Field technique in different graphene interfaces.