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A grand canonical simulation technique for dense and confined fluids with application to a Lennard-Jones fluid
 

Summary: A grand canonical simulation technique for dense and confined fluids
with application to a Lennard-Jones fluid
Phil Attard
School of Chemistry F11, University of Sydney, New South Wales, 2006, Australia
Received 26 November 1996; accepted 22 April 1997
Grand canonical simulations, specified chemical potential , are performed with a fixed number of
particles by coupling variations in the system size to the instantaneous chemical potential
determined by virtual test particle methods. This is a modified form of the pseudo- grand canonical
method of Mehta and Kofke Mol. Phys. 86, 139 1995 . For dense fluids the method has the
advantage of allowing the chemical potential to be specified without inserting particles, and is
particularly suited to confined fluids, allowing the geometry to be changed at constant chemical
potential. For the test particle determination of the chemical potential a preferential cell sampling
method is developed that improves the excluded volume map sampling of Dietrick et al. J. Chem.
Phys. 90, 2370 1989 . It is several orders of magnitude more efficient than crude Monte Carlo
sampling, and 440 times more efficient than restricted umbrella sampling. The methods are tested
on Lennard-Jones fluids, in the bulk at reduced densities up to 0.95, and confined between two
planar walls. 1997 American Institute of Physics. S0021-9606 97 50329-1
INTRODUCTION
The chemical potential is conjugate to the particle num-
ber and is used in open systems that are able to exchange

  

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

 

Collections: Chemistry