Comparing four hard-sphere approximations for the low-temperature WCA melting line

Eman Attia, Jeppe C. Dyre, Ulf R. Pedersen*

*Corresponding author

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningpeer review

Abstract

By combining interface-pinning simulations with numerical integration of the Clausius-Clapeyron equation, we accurately determine the melting-line coexistence pressure and fluid/crystal densities of the Weeks-Chandler-Andersen system, covering four decades of temperature. The data are used for comparing the melting-line predictions of the Boltzmann, Andersen-Weeks-Chandler, Barker-Henderson, and Stillinger hard-sphere approximations. The Andersen-Weeks-Chandler and Barker-Henderson theories give the most accurate predictions, and they both work excellently in the zero-temperature limit for which analytical expressions are derived here.

OriginalsprogEngelsk
Artikelnummer034502
TidsskriftJournal of Chemical Physics
Vol/bind157
Udgave nummer3
ISSN0021-9606
DOI
StatusUdgivet - 21 jul. 2022

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