A molecular dynamics study on liquid-vapor interface adsorbed by impurities

Gota Kikugawa, Shu Takagi, Yoichiro Matsumoto

Research output: Contribution to journalArticle

16 Citations (Scopus)

Abstract

In this paper, we focus on the microscopic structure of the liquid-vapor interface and the effect of impurities such as surfactants or electrolytes in the aqueous solution on interfacial properties. We perform molecular dynamics (MD) simulations of a simple planar interface system and a bubble system in which a nanometer-size void region is maintained. In these MD systems, some static and dynamic properties of molecules near the interface are investigated and we elucidate some microscopic features of the interface. Especially, we show the difference of the dynamics of water molecules between the surfactant and electrolyte solutions. We also consider the definition of the interface at the molecular level which can treat the local and instantaneous structure, and discuss the physical properties which we calculate including the effect of molecular fluctuations of the interface.

Original languageEnglish
Pages (from-to)69-76
Number of pages8
JournalComputers and Fluids
Volume36
Issue number1
DOIs
Publication statusPublished - 2007 Jan 1
Externally publishedYes

ASJC Scopus subject areas

  • Computer Science(all)
  • Engineering(all)

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