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The thermodynamic limit in fluid simulations and the bridge function

✍ Scribed by J. Kolafa; S. Labík

Publisher
Elsevier Science
Year
1999
Tongue
English
Weight
45 KB
Volume
121-122
Category
Article
ISSN
0010-4655

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✦ Synopsis

An example of a task very sensitive to the quality of input data obtained by molecular simulations is inverting the Ornstein-Zemike (OZ) relation in order to obtain the bridge function . This function appears in the successful perturbation theory for the structure of simple liquids, the reference HNC theory [2].

We show that for the usual fluid simulations in the canonical (NVT) ensemble and the cubic periodic boundary conditions the following two kinds of finite-size corrections are important to estimate the infinite-system radial distribution function g(r): -The difference between the grandcanonical (/~VT) and NVT ensembles which is approximately

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