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.
Comparing four hard-sphere approximations for the low-temperature WCA melting line
Note: This paper is part of the JCP Special Topic on Fluids Meets Solids.
Eman Attia, Jeppe C. Dyre, Ulf R. Pedersen; Comparing four hard-sphere approximations for the low-temperature WCA melting line. J. Chem. Phys. 21 July 2022; 157 (3): 034502. https://doi.org/10.1063/5.0097593
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