Long Range Corrections in Inhomogeneous Simulations

An improved method for the treatment of the long range corrections in molecular simulations of inhomogeneous systems with planar interfaces is presented. To evaluate the quality of this approach, Monte Carlo simulations of the Lennard−Jones fluid are performed in the temperature range T* ∈ 〈0.7, 1.2...

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Bibliographic Details
Published in:The journal of physical chemistry. B 2006-03, Vol.110 (12), p.6264-6269
Main Author: Janecek, Jirí
Format: Article
Language:English
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Summary:An improved method for the treatment of the long range corrections in molecular simulations of inhomogeneous systems with planar interfaces is presented. To evaluate the quality of this approach, Monte Carlo simulations of the Lennard−Jones fluid are performed in the temperature range T* ∈ 〈0.7, 1.25〉. The attention is focused especially on the values of the surface tension, which represents a property significantly sensitive to the truncation of the intermolecular interactions. When the presented approach is employed, the values of coexisting densities and surface tensions obtained with the cutoff distance R c = 2.5σ are within experimental errors identical with those obtained for cutoff distance R c = 5.5σ.
ISSN:1520-6106
1520-5207
DOI:10.1021/jp056344z