Chemical Physics, ( ISI ), Year (2005-5)

Title : ( An Accurate Expression for Radial Distribution Function of the Lennard-Jones )

Authors: Ali Morsali , Elaheh Kafshdare Goharshadi , غلامعلی منصوری , Mohsen Abbaspour ,

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A simple and accurate expression for radial distribution function (RDF) of the Lennard-Jones fluid is presented. The expression explicitly states the RDF as a continuous function of reduced interparticle distance, temp., and d. It satisfies the limiting conditions of zero d. and infinite distance imposed by statistical thermodn. The distance dependence of this expression is expressed by an equation which contains 11 adjustable parameters. These parameters are fitted to 353 RDF data, obtained by mol. dynamics calcns., and then expressed as functions of reduced distance, temp. and d. This expression, having a total of 65 consts., reproduces the RDF data with an av. root-mean-squared deviation of 0.0152 for the range of state variables of 0.5  T*  5.1 and 0.35  *  1.1 (T* = kT/ and * = 3 are reduced temp. and d., resp.). The expression predicts the pressure and the internal energy of the Lennard-Jones fluid with an uncertainty that is comparable to that obtained directly from the mol. dynamics simulations.

Keywords

, Radial distribution function; Lennard, Jones potential; Molecular dynamics
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@article{paperid:1008980,
author = {Morsali, Ali and Kafshdare Goharshadi, Elaheh and غلامعلی منصوری and Abbaspour, Mohsen},
title = {An Accurate Expression for Radial Distribution Function of the Lennard-Jones},
journal = {Chemical Physics},
year = {2005},
month = {May},
issn = {0301-0104},
keywords = {Radial distribution function; Lennard-Jones potential; Molecular dynamics simulation},
}

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%0 Journal Article
%T An Accurate Expression for Radial Distribution Function of the Lennard-Jones
%A Morsali, Ali
%A Kafshdare Goharshadi, Elaheh
%A غلامعلی منصوری
%A Abbaspour, Mohsen
%J Chemical Physics
%@ 0301-0104
%D 2005

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