Ideal chemical potential contribution in molecular dynamics simulations of the grand canonical ensemble

Samantha Weerasinghe, Bernard Pettitt

Research output: Contribution to journalArticle

38 Citations (Scopus)

Abstract

An extended system Hamiltonian for the grand canonical ensemble that includes the number dependence of the ideal chemical potential is investigated. Use of the ideal contribution explicitly in the equations of motion provides simpler and more stable equations of motion than previous grand molecular dynamics methods. We find the equations of motion remain quite stable even in gaseous conditions where mean field treatments of the ideal contribution provide a trivial result. The equations of motion are solved in real variable space as opposed to using virtual variables. Application of this simulation method with a Lennard-Jones fluid in the gas, fluid and solid phases is demonstrated.

Original languageEnglish (US)
Pages (from-to)897-912
Number of pages16
JournalMolecular Physics
Volume82
Issue number5
DOIs
StatePublished - Aug 10 1994
Externally publishedYes

Fingerprint

Chemical potential
Molecular Dynamics Simulation
Equations of motion
Molecular dynamics
equations of motion
molecular dynamics
Computer simulation
simulation
real variables
Real variables
Hamiltonians
Fluids
fluids
solid phases
Gases
vapor phases

ASJC Scopus subject areas

  • Biophysics
  • Molecular Biology
  • Physical and Theoretical Chemistry
  • Condensed Matter Physics

Cite this

Ideal chemical potential contribution in molecular dynamics simulations of the grand canonical ensemble. / Weerasinghe, Samantha; Pettitt, Bernard.

In: Molecular Physics, Vol. 82, No. 5, 10.08.1994, p. 897-912.

Research output: Contribution to journalArticle

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