Grand canonical ensemble molecular dynamics simulations

Reformulation of extended system dynamics approaches

Gillian C. Lynch, Bernard Pettitt

Research output: Contribution to journalArticle

56 Citations (Scopus)

Abstract

The extended system Hamiltonian for carrying out grand canonical ensemble molecular dynamics simulations is reformulated. This new Hamiltonian includes a generalized treatment of the reference state partition function of the total chemical potential that reproduces the ideal gas behavior and various previous partitionings of ideal and excess terms. Initial calculations are performed on a system of Lennard-Jones particles near the triple point and on liquid water at room temperature.

Original languageEnglish (US)
Pages (from-to)8594-8610
Number of pages17
JournalJournal of Chemical Physics
Volume107
Issue number20
StatePublished - Nov 22 1997
Externally publishedYes

Fingerprint

Hamiltonians
ideal gas
Molecular dynamics
partitions
Dynamical systems
molecular dynamics
Chemical potential
Computer simulation
room temperature
liquids
water
simulation
Gases
Water
Liquids
Temperature

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Grand canonical ensemble molecular dynamics simulations : Reformulation of extended system dynamics approaches. / Lynch, Gillian C.; Pettitt, Bernard.

In: Journal of Chemical Physics, Vol. 107, No. 20, 22.11.1997, p. 8594-8610.

Research output: Contribution to journalArticle

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