A direct two-dimensional pressure formulation in molecular dynamics

Research output: Contribution to journalArticle

Abstract

Two-dimensional (2D) pressure field estimation in molecular dynamics (MD) simulations has been done using three-dimensional (3D) pressure field calculations followed by averaging, which is computationally expensive due to 3D convolutions. In this work, we develop a direct 2D pressure field estimation method which is much faster than 3D methods without losing accuracy. The method is validated with MD simulations on two systems: a liquid film and a cylindrical drop of argon suspended in surrounding vapor.

Original languageEnglish (US)
Pages (from-to)230-234
Number of pages5
JournalJournal of Molecular Graphics and Modelling
Volume79
DOIs
StatePublished - Jan 1 2018

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Keywords

  • Atomistic
  • Continuum
  • Hardy stress
  • Local pressure
  • Molecular dynamics

ASJC Scopus subject areas

  • Spectroscopy
  • Physical and Theoretical Chemistry
  • Computer Graphics and Computer-Aided Design
  • Materials Chemistry

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