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.
Originalsprog | Engelsk |
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Artikelnummer | 034502 |
Tidsskrift | Journal of Chemical Physics |
Vol/bind | 157 |
Udgave nummer | 3 |
ISSN | 0021-9606 |
DOI | |
Status | Udgivet - 21 jul. 2022 |
Forskningsdatasæt
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Comparing four hard-sphere approximations for the low-temperature WCA melting line
Attia, E. (Ophav), Dyre, J. (Ophav) & Pedersen, U. R. (Ophav), Zenodo, 29 apr. 2022
DOI: 10.5281/zenodo.6505218, https://zenodo.org/records/6505218
Datasæt