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This dataset contains data related to the paper titled "Comparing zero-parameter theories for the WCA and harmonic-repulsive melting lines" by Jeppe C. Dyre and Ulf R. Pedersen, with the abstract: The melting line of the Weeks-Chandler-Andersen (WCA) system was recently determined accurately and compared to the predictions of four analytical hard-sphere approximations [Attia \textit{et al.}, J. Chem. Phys. \textbf{157}, 034502 (2022)]. Here, we study an alternative zero-parameter prediction based on the isomorph theory, the input of which relate to properties at a single reference state point on the melting line. The two central assumptions made are that the harmonic-repulsive potential approximates the WCA potential and that pair collisions are uncorrelated. The new approach gives excellent predictions at high temperatures, while the hard-sphere-theory based predictions are better at lower temperatures. Supplementing the WCA investigation, the face-centered-crystal to fluid coexistence line is determined for a system of harmonic-repulsive particles and compared to the zero-parameter theories. The results indicate that the excellent isomorph-theory predictions for the WCA potential at higher temperatures may be partly due to a cancellation of errors between the two above-mentioned assumptions.
Mean-field, Molecular Dynamics Simulations, Hard Spheres, Liquids, Phase Transition
Mean-field, Molecular Dynamics Simulations, Hard Spheres, Liquids, Phase Transition
| selected citations These citations are derived from selected sources. This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically). | 0 | |
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| influence This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically). | Average | |
| impulse This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network. | Average |
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