6505218
doi
10.5281/zenodo.6505218
oai:zenodo.org:6505218
Dyre, Jeppe C.
Roskilde University (Denmark)
Pedersen, Ulf R.
Roskilde University (Denmark)
Comparing four hard-sphere approximations for the low-temperature WCA melting line
Attia, Eman
Roskilde University (Denmark)
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
Physics
Phase transition
Molecular Dynamics
Coexistence line
<p>Data presented in "Comparing four hard-sphere approximations for the low-temperature WCA melting line".</p>
<p>Abstract of paper:</p>
<p>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.</p>
Zenodo
2022-04-29
info:eu-repo/semantics/other
6505217
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https://zenodo.org/records/6505218/files/interface_pinning.csv
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doi