MOLECULAR-DYNAMICS WITH A VARIABLE NUMBER OF MOLECULES


Cagin-T and Pettitt-BM
MOLECULAR PHYSICS, 72 169-175(1991)

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 variable allowing for the insertion of new particles and the destruction of existing ones. Density dependence, equilibrium and non-equilibrium properties are considered.