A method for molecular dynamics simulation of confined fluids

Jee Ching Wang, Kristen Ann Fichthorn

Research output: Contribution to journalArticle

39 Citations (Scopus)

Abstract

We report the development of a simulation method, with advantages for simulating fluids confined between solid substrates and in equilibrium with bulk fluids. For molecular-dynamics simulations, the isothermal-isobaric constraint method is modified to implement this method. Long-range corrections to the pressure tensor for simple confined systems are also derived and included. Consistent with previous studies employing the grand-canonical ensemble, confined Lennard-Jones and model n-decane fluids investigated with this method show layering induced by the confining surfaces, oscillatory surface-force profiles, and step-like dependencies of the number of confined molecules on surface separation. For a confined Lennard-Jones fluid, increasing the bulk pressure at a fixed temperature enhances layering, increases the effect of surface structure on the surface-force profile, and causes the surface forces to be more repulsive.

Original languageEnglish (US)
Pages (from-to)8252-8259
Number of pages8
JournalJournal of Chemical Physics
Volume112
Issue number19
DOIs
StatePublished - May 15 2000

Fingerprint

Molecular dynamics
molecular dynamics
Fluids
fluids
Computer simulation
simulation
Surface structure
Tensors
profiles
confining
Molecules
tensors
Substrates
causes
molecules
Temperature
temperature

All Science Journal Classification (ASJC) codes

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

Cite this

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A method for molecular dynamics simulation of confined fluids. / Wang, Jee Ching; Fichthorn, Kristen Ann.

In: Journal of Chemical Physics, Vol. 112, No. 19, 15.05.2000, p. 8252-8259.

Research output: Contribution to journalArticle

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