Perturbed-chain equation of state for the solid phase.

T W Cochran; Y C Chiew

doi:10.1063/1.2203633

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Perturbed-chain equation of state for the solid phase.

T W Cochran·Y C Chiew

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Abstract

A perturbed chain equation of state for the solid phase has been derived. Although the equation is general with respect to intermolecular potential, we incorporate the Lennard-Jones potential in this work in order to compare results from the model with available Monte Carlo simulation data. Two forms of the radial distribution function for the hard-sphere solid chain reference state are used in the model. First, a theoretically rigorous approach is taken by using a correlation of actual solid-phase Monte Carlo hard-sphere chain data for the radial distribution function. This results in good agreement with the Monte Carlo data only at high density. Second, a simple extended-density approximation was used for the radial distribution function. This second approach was found to work well across the entire density range including the vicinity of the solid-fluid equilibrium.

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Algorithms Chemistry, Physical Complex Mixtures Computer Simulation Models, Statistical Models, Theoretical Monte Carlo Method Solutions Thermodynamics Journal Article

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T W Cochran, Y C Chiew. 2006-06-14. Perturbed-chain equation of state for the solid phase.. https://doi.org/10.1063/1.2203633

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