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3 results for “wca”
Comparing four hard-sphere approximations for the low-temperature WCA melting 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>
Comparing zero-parameter theories for the WCA and harmonic-repulsive melting lines (data)
<p>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:</p> <p>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.</p>
FTIR, TGA/DSC, BET, and WCA analyses of materials, as well as effects of parameters on isolating cellulose fibers from reed
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