Grand canonical molecular dynamics

A hybrid molecular dynamics-Monte Carlo grand canonical simulation technique is developed for systems with constant chemical potential and temperature. The method ensures that the particle number and energy fluctuate according to the standard grand canonical probability distribution. Partial couplin...

Full description

Saved in:
Bibliographic Details
Published in:The Journal of chemical physics 2003-12, Vol.119 (24), p.12769-12775
Main Authors: Boinepalli, Sharada, Attard, Phil
Format: Article
Language:English
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:A hybrid molecular dynamics-Monte Carlo grand canonical simulation technique is developed for systems with constant chemical potential and temperature. The method ensures that the particle number and energy fluctuate according to the standard grand canonical probability distribution. Partial coupling and fractional particles are used to enhance the success of insertion and deletion attempts, and the method is shown to be feasible in dense liquids. The method is applied to a Lennard-Jones fluid and it gives the density as a function of chemical potential in agreement with known results. It is demonstrated that the transport coefficients can be obtained with the method by analyzing the influence of the stochastic perturbation on the diffusion constant for an isothermal system.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.1629079