Molecular dynamics analysis of multiphase interfaces based on in situ extraction of the pressure distribution of a liquid droplet on a solid surface

S. Nishida, D. Surblys, Y. Yamaguchi, K. Kuroda, M. Kagawa, T. Nakajima, H. Fujimura

Research output: Contribution to journalArticle

14 Citations (Scopus)

Abstract

Molecular dynamics simulations of a nanoscale liquid droplet on a solid surface are carried out in order to examine the pressure tensor field around the multiphase interfaces, and to explore the validity of Young's equation. By applying the virial theorem to a hemicylindrical droplet consisting of argon molecules on a solid surface, two-dimensional distribution of the pressure tensor is obtained. Tensile principal pressure tangential to the interface is observed around the liquid-vapor transitio~ layer, while both tensile and compressive principal pressure tqngential to the interface exists around the solid-liquid transition layer due to the inhomogeneous density distribution. The two features intermix inside the overlap region between the transition layers at the contact line. The contact angle is evaluated by using a contour line of the maximum principal pressure difference. The interfacial tensions are calculated by using Bakker's equation and Young-Laplace equation to the pressure tensor distribution. The relation between measured contact angle and calculated interfacial tensions turns out to be consistent with Young's equation, which is known as the description of the force balance at the three-phase interface.

Original languageEnglish
Article number074707
JournalJournal of Chemical Physics
Volume140
Issue number7
DOIs
Publication statusPublished - 2014 Feb 21
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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