Dynamic simulations of water at constant chemical potential

Jie Ji, Tahir Çaǧin, Bernard Pettitt

Research output: Contribution to journalArticle

58 Citations (Scopus)

Abstract

The grand molecular dynamics (GMD) method has been extended and applied to examine the density dependence of the chemical potential of a three-site water model. The method couples a classical system to a chemical potential reservoir of particles via an ansatz Lagrangian. Equilibrium properties such as structure and thermodynamics, as well as dynamic properties such as time correlations and diffusion constants, in open systems at a constant chemical potential, are preserved with this method. The average number of molecules converges in a reasonable amount of computational effort and provides a way to estimate the chemical potential of a given model force field.

Original languageEnglish (US)
Pages (from-to)1333-1342
Number of pages10
JournalThe Journal of Chemical Physics
Volume96
Issue number2
StatePublished - 1992
Externally publishedYes

Fingerprint

Chemical potential
Water
Computer simulation
water
simulation
Open systems
dynamic characteristics
field theory (physics)
Molecular dynamics
thermodynamic properties
Thermodynamics
molecular dynamics
Molecules
estimates
molecules

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Dynamic simulations of water at constant chemical potential. / Ji, Jie; Çaǧin, Tahir; Pettitt, Bernard.

In: The Journal of Chemical Physics, Vol. 96, No. 2, 1992, p. 1333-1342.

Research output: Contribution to journalArticle

Ji, Jie ; Çaǧin, Tahir ; Pettitt, Bernard. / Dynamic simulations of water at constant chemical potential. In: The Journal of Chemical Physics. 1992 ; Vol. 96, No. 2. pp. 1333-1342.
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