Method to Implement Interaction Surfaces with Virtual Companion Particles for Molecular Dynamics Simulations

Takahiro Koishi, Kenji Yasuoka, Xiao Cheng Zeng

Research output: Contribution to journalArticle

Abstract

We developed a computational method to establish an interaction surface using virtual companion particles. Upon the implementation of this new method, wetting behaviors of liquid droplets on highly textured solid surfaces can be investigated by molecular dynamics (MD) simulations. The interactions between atoms in the liquid droplets and the "interaction surface" depend only on the distance from the atom to the surface. Textured surfaces with nanopillars can be modeled by setting the range of pillars. The interactions with the droplet atoms can be calculated by using the potential function of the virtual particles which are placed interactively on the range of pillars and the bottom surfaces. The positions of the virtual particles are determined so as to minimize the distance from the droplet atoms and can be set independently of the lattice structures of the solid surfaces. Hence, we can design various pillar shapes (e.g., cylindrical, cone, and pyramidal shapes) for the textured surfaces. Such a method can be useful for the MD simulation of wetting behavior on a complex rough surface with a simple and yet effective procedure.

Original languageEnglish
JournalJournal of Chemical and Engineering Data
DOIs
Publication statusPublished - 2019 Jan 1

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Molecular dynamics
Computer simulation
Atoms
Wetting
Liquids
Computational methods
Cones

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)

Cite this

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abstract = "We developed a computational method to establish an interaction surface using virtual companion particles. Upon the implementation of this new method, wetting behaviors of liquid droplets on highly textured solid surfaces can be investigated by molecular dynamics (MD) simulations. The interactions between atoms in the liquid droplets and the {"}interaction surface{"} depend only on the distance from the atom to the surface. Textured surfaces with nanopillars can be modeled by setting the range of pillars. The interactions with the droplet atoms can be calculated by using the potential function of the virtual particles which are placed interactively on the range of pillars and the bottom surfaces. The positions of the virtual particles are determined so as to minimize the distance from the droplet atoms and can be set independently of the lattice structures of the solid surfaces. Hence, we can design various pillar shapes (e.g., cylindrical, cone, and pyramidal shapes) for the textured surfaces. Such a method can be useful for the MD simulation of wetting behavior on a complex rough surface with a simple and yet effective procedure.",
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