Grand-canonical ensemble monte carlo study of dense liquid lennard-jones, soft spheres and water

Mihaly Mezei

doi:10.1080/00268978700101321

Grand-canonical ensemble monte carlo study of dense liquid lennard-jones, soft spheres and water

Mihaly Mezei

Research output: Contribution to journal › Article › peer-review

154 Scopus citations

Abstract

The cavity biased Monte Carlo method for the (T, V, μ) ensemble has been tested on a system of Lennard-Jones particles near the triple point in the liquid and fluid state, on a system of dense soft spheres and on liquid water at room temperature. We demonstrate that the original (T, V, μ) algorithm of Adams is capable to provide accurate density at much higher densities than it was originally thought possible.

Original language	English
Pages (from-to)	565-582
Number of pages	18
Journal	Molecular Physics
Volume	61
Issue number	3
DOIs	https://doi.org/10.1080/00268978700101321
State	Published - 20 Jun 1987
Externally published	Yes

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title = "Grand-canonical ensemble monte carlo study of dense liquid lennard-jones, soft spheres and water",

abstract = "The cavity biased Monte Carlo method for the (T, V, μ) ensemble has been tested on a system of Lennard-Jones particles near the triple point in the liquid and fluid state, on a system of dense soft spheres and on liquid water at room temperature. We demonstrate that the original (T, V, μ) algorithm of Adams is capable to provide accurate density at much higher densities than it was originally thought possible.",

author = "Mihaly Mezei",

note = "Funding Information: This research was supported by NIH grant 5-R01-GM 24914 and by NSF grant CHE-8203501. Thanks are due to Professor David L. Beveridge for several useful discussions during the course of this project. One of the referees of a very early version is also thanked for helpful criticism.",

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PY - 1987/6/20

Y1 - 1987/6/20

N2 - The cavity biased Monte Carlo method for the (T, V, μ) ensemble has been tested on a system of Lennard-Jones particles near the triple point in the liquid and fluid state, on a system of dense soft spheres and on liquid water at room temperature. We demonstrate that the original (T, V, μ) algorithm of Adams is capable to provide accurate density at much higher densities than it was originally thought possible.

AB - The cavity biased Monte Carlo method for the (T, V, μ) ensemble has been tested on a system of Lennard-Jones particles near the triple point in the liquid and fluid state, on a system of dense soft spheres and on liquid water at room temperature. We demonstrate that the original (T, V, μ) algorithm of Adams is capable to provide accurate density at much higher densities than it was originally thought possible.

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DO - 10.1080/00268978700101321

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Grand-canonical ensemble monte carlo study of dense liquid lennard-jones, soft spheres and water

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