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

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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.

Original languageEnglish
Article number034502
JournalJournal of Chemical Physics
Volume157
Issue number3
ISSN0021-9606
DOIs
Publication statusPublished - 21 Jul 2022

Funding

Funding Information: This work was supported by the VILLUM Foundation’s Matter Grant (No. 16515).

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