• 文献标题:   Can We Describe Graphene Confined Water Structures as Overlapping of Approaching Graphene-Water Interfacial Structures?
  • 文献类型:   Article
  • 作  者:   CHIALVO AA, VLCEK L
  • 作者关键词:  
  • 出版物名称:   JOURNAL OF PHYSICAL CHEMISTRY C
  • ISSN:   1932-7447
  • 通讯作者地址:   Oak Ridge Natl Lab
  • 被引频次:   7
  • DOI:   10.1021/acs.jpcc.5b11886
  • 出版年:   2016

▎ 摘  要

We investigate the microscopic mechanisms of the overlap of interfacial structures in confined fluids and attempt to answer the question whether the confined structures can be predicted from the original density profiles of individual solid-fluid interfaces. For that purpose, we perform (globally) isobaric-isothermal (locally, grand canonical) molecular dynamics simulations to extract not only the axial distribution functions of the water sites for the uncoupled graphene-water interfaces, but also those corresponding to the confined aqueous environments over the interplate range 8