• 文献标题:   Graphene confinement effects on melting/freezing point and structure and dynamics behavior of water
  • 文献类型:   Article
  • 作  者:   FOROUTAN M, FATEMI SM, SHOKOUH F
  • 作者关键词:   melting/freezing point, confined icewater mixture, graphene sheet, tip4p/ice water model
  • 出版物名称:   JOURNAL OF MOLECULAR GRAPHICS MODELLING
  • ISSN:   1093-3263 EI 1873-4243
  • 通讯作者地址:   Univ Tehran
  • 被引频次:   8
  • DOI:   10.1016/j.jmgm.2016.03.011
  • 出版年:   2016

▎ 摘  要

In this work, the melting/freezing point of confined water between two graphene sheets was calculated from the direct coexistence of the solid-liquid interface. Also, molecular dynamics simulation of confined liquid water-ice between two graphene sheets was applied. The phase transition temperature of the confined ice-water mixture was calculated as 240 K that was 29 K less than the non-confined ice-water system. In order to study the behavior of water molecules at different distances from the graphene sheets, 5 regions were provided using some imaginary planes, located between two graphene sheets. The obtained simulation results showed that water molecules located in the region near each graphene sheet with the thickness of 2 nm had a different behavior from other water molecules located in other regions. The results demonstrated that water molecules in the vicinity of graphene sheets had more mean square displacements than those in the middle regions. (C) 2016 Elsevier Inc. All rights reserved.