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Grand Canonical Molecular Dynamics Sharada Boinepalli

Summary: Grand Canonical Molecular Dynamics
Sharada Boinepalli
CSSM, University of Adelaide, SA 5005 Australia
Phil Attard
School of Chemistry F11, University of Sydney, NSW 2006 Australia
(Dated: J. Chem. Phys., 119, 1276912775 (2003))
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 analysing the influence of the stochastic perturbation on the diffusion constant for an isothermal
The behaviour of solids, liquids or gases can be simu-
lated at the molecular level in two ways, viz., molecular
dynamics and Monte Carlo methods. Molecular dynam-
ics, which uses a deterministic approach, gives informa-


Source: Attard, Phil - School of Chemistry, University of Sydney


Collections: Chemistry