A molecular dynamics study on the local structure of liquid-vapor interface of water and L-J fluid

Gota Kikugawa, Shu Takagi, Yoichiro Matsumoto, Taku Ohara

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

Microscopic structures of the liquid-vapor interface are investigated by molecular dynamics simulations. In previous studies, we proposed the local and instantaneous definition of the interface at the molecular level, which can capture the thermal fluctuation of the interface. By using this definition, the layering structure of water molecules at the interface is found, in other words, the structurization phenomena of water at the molecular level are clearly seen as usually found at the liquid- solid interface. In this study, we also investigated the liquid- vapor interface of Lenard-Jones fluid. Well depth of L-J potential parameter was somewhat changed and the effect on the structure was studied. Although the structurization was also found at the L-J fluid as well as water, characteristic of this structure is clearly different from that of water. We consider that the difference is ascribed to the intrinsic structure of liquid and associative trend of molecules. We also discussed the anisotropic character of the molecular diffusion at the interface. The anisotropy of the translational diffusion at the interface of water is stronger than that of the L-J fluid.

Original languageEnglish
Title of host publication2007 Proceedings of the ASME/JSME Thermal Engineering Summer Heat Transfer Conference - HT 2007
Pages91-96
Number of pages6
DOIs
Publication statusPublished - 2007 Dec 1
Event2007 ASME/JSME Thermal Engineering Summer Heat Transfer Conference, HT 2007 - Vancouver, BC, Canada
Duration: 2007 Jul 82007 Jul 12

Publication series

Name2007 Proceedings of the ASME/JSME Thermal Engineering Summer Heat Transfer Conference - HT 2007
Volume1

Other

Other2007 ASME/JSME Thermal Engineering Summer Heat Transfer Conference, HT 2007
CountryCanada
CityVancouver, BC
Period07/7/807/7/12

ASJC Scopus subject areas

  • Electrical and Electronic Engineering
  • Mechanical Engineering
  • Condensed Matter Physics

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