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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 40, 1980 - Issue 4
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Original Articles

A cavity-biased (T, V, μ) Monte Carlo method for the computer simulation of fluids

Mihaly Mezei Department of Chemistry, Hunter College of the CUNY, New York, N.Y., 10021, U.S.A.
Pages 901-906 | Received 19 Nov 1979, Published online: 22 Aug 2006
 
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Abstract

A modified sampling technique is proposed for use in Monte Carlo calculations in the grand canonical ensemble. The new method, called the cavity-biased (T, V, μ) Monte Carlo procedure, attempts insertions of new particles into existing cavities in the system instead of at randomly selected points. Calculations on supercritical Lennard-Jones fluid showed an 8-fold increase in the efficiency of the insertion process using the new method. The highest density that can be successfully treated was raised by 35 per cent, making part of the liquid region of the Lennard-Jones fluid now accessible to theoretical study by this method.

This research was supported by NIH grant 1-ROH-NS12149-3.

This research was supported by NIH grant 1-ROH-NS12149-3.

Notes

This research was supported by NIH grant 1-ROH-NS12149-3.

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