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- W4366996847 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 et al., J. Chem. Phys. 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." @default.
- W4366996847 created "2023-04-27" @default.
- W4366996847 creator A5078916807 @default.
- W4366996847 creator A5088731144 @default.
- W4366996847 date "2023-04-25" @default.
- W4366996847 modified "2023-09-28" @default.
- W4366996847 title "Comparing zero-parameter theories for the WCA and harmonic-repulsive melting lines" @default.
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- W4366996847 doi "https://doi.org/10.1063/5.0147416" @default.
- W4366996847 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/37096847" @default.
- W4366996847 hasPublicationYear "2023" @default.
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