Data presented in "Comparing four hard-sphere approximations for the low-temperature WCA melting line". Abstract of paper: By combining interface-pinning simulations with numerical integration of the Clausius-Clapeyron equation we determine accurately the melting-line coexistence pressure and fluid/crystal densities of the Weeks-Chandler-Andersen (WCA) 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 the 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.
Dato for tilgængelighed | 29 apr. 2022 |
---|
Forlag | Zenodo |
---|
- Molecular Dynamics
- Coexistence line
- Physics
- Phase transition