Comparing four hard-sphere approximations for the low-temperature WCA melting line.
J Chem Phys
; 157(3): 034502, 2022 Jul 21.
Article
em En
| MEDLINE
| ID: mdl-35868935
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.
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Coleções:
01-internacional
Base de dados:
MEDLINE
Idioma:
En
Revista:
J Chem Phys
Ano de publicação:
2022
Tipo de documento:
Article
País de afiliação:
Dinamarca