On the behaviour of fluidic material at molecular dynamics boundary conditions used in hybrid molecular-continuum simulations

M. Kalweit, D. Drikakis

Research output: Contribution to journalArticle

7 Citations (Scopus)

Abstract

This paper presents an investigation of the behaviour of the density profile of fluidic material confined by a force field, as it occurs across molecular-continuum mechanics boundaries in multiscale, hybrid molecular-continuum simulations. A theoretical model for the density profile across the boundary is derived. Furthermore, numerical experiments to validate the density profile and thickness of the relaxation zone are performed using molecular dynamics for a Lennard-Jones fluid in gaseous, liquid and supercritical state conditions. The simulation results show excellent agreement with the theoretical model.
Original languageEnglish
Pages (from-to)657-662
Number of pages6
JournalMolecular Simulation
Volume36
Issue number9
DOIs
Publication statusPublished - 16 Aug 2010

Keywords

  • boundary conditions
  • density profile
  • hybrid
  • interface
  • molecular dynamics
  • force fields
  • Lennard-Jones fluid
  • molecular-continuum simulations
  • multiscales
  • numerical experiments
  • relaxation zone
  • simulation result
  • supercritical state
  • theoretical models
  • computer simulation
  • continuum mechanics
  • dynamics
  • elasticity

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