Dataset Open Access
Comparing four hard-sphere approximations for the low-temperature WCA melting line
Attia, Eman;
Dyre, Jeppe C.;
Pedersen, Ulf R.
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.
| Name | Size | |
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clausius_clapeyron.csv
md5:97db92b665dab0f1809fcf4519fa7d63 |
10.9 kB | Download |
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Description.ipynb
md5:f1208e838a5a2f9b61d159bc4379f873 |
13.3 kB | Download |
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Description.pdf
md5:943eabfb2a57b3af9089d2f0e9c6d91f |
31.1 kB | Download |
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interface_pinning.csv
md5:9a954fc7d5c5f3fd239401774a452aa7 |
565 Bytes | Download |
| All versions | This version | |
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| Data volume | 1.7 MB | 1.7 MB |
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- Publication date:
- April 29, 2022
- DOI:
-
- Keyword(s):
- Physics Phase transition Molecular Dynamics Coexistence line
- License (for files):
- Creative Commons Attribution 4.0 International