Molecular dynamics with a variable number of molecules

Tahir Çaǧin, Bernard Pettitt

Research output: Contribution to journalArticle

84 Citations (Scopus)

Abstract

A computational demonstration of a form of constant-chemical-potential molecular dynamics shows the feasibility of the proposed method. The technique is based on using a Lagrangian for a system that includes extension variables to couple the number of particles with the chemical potential and auxiliary variables allowing for the insertion of new particles and the destruction of existing ones. Density dependence, equilibrium and non-equilibrium properties are considered.

Original languageEnglish (US)
Pages (from-to)169-175
Number of pages7
JournalMolecular Physics
Volume72
Issue number1
DOIs
StatePublished - 1991
Externally publishedYes

Fingerprint

Chemical potential
Molecular Dynamics Simulation
Molecular dynamics
molecular dynamics
Molecules
destruction
molecules
insertion
Demonstrations

ASJC Scopus subject areas

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

Cite this

Molecular dynamics with a variable number of molecules. / Çaǧin, Tahir; Pettitt, Bernard.

In: Molecular Physics, Vol. 72, No. 1, 1991, p. 169-175.

Research output: Contribution to journalArticle

Çaǧin, Tahir ; Pettitt, Bernard. / Molecular dynamics with a variable number of molecules. In: Molecular Physics. 1991 ; Vol. 72, No. 1. pp. 169-175.
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