Statistical mechanics of hard ellipsoids. I. Overlap algorithm and the contact function
type: Item
instance of: scholarly article
title: Statistical mechanics of hard ellipsoids. I. Overlap algorithm and the contact function
zbMATH Open document ID: 0605.65005
DOI: 10.1016/0021-9991(85)90171-8
author: John W. Perram
author: M. S. Wertheim
published in: Journal of Computational Physics
publication date: 1985-01-01T00:00:00Z
review text: A contact function for two arbitrary ellipsoids is derived. The numerical value of the contact function is less than 1 if they overlap, and greater than 1 if they do not. This extends previous work by \textit{J. Vieillard- Baron} [J. Chem. Phys. 56, 4729 (1972)], who derived an overlap criterion for spheroids without use of a contact function. The equivalence of the two criteria has been checked by extensive numerical test with spheroids. It is shown that the use of the contact function greatly facilitates the calculation of the pressure in Monte Carlo simulations.
Mathematics Subject Classification ID: 65C20
Mathematics Subject Classification ID: 82D15
zbMATH DE Number: 3978254
zbMATH Keywords: modeling of molecules
zbMATH Keywords: atomic fluids
zbMATH Keywords: molecular fluids
zbMATH Keywords: contact function
zbMATH Keywords: overlap criterion for spheroids
zbMATH Keywords: numerical test
zbMATH Keywords: Monte Carlo simulations
describes a project that uses: BRENT
MaRDI profile type: Publication
full work available at URL: 0021-9991(85)90171-8
OpenAlex ID: W2062917034
cites work: Q5657612
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description: scientific article; zbMATH DE number 3978254