Dataset for "Microscopic Theory of Density Scaling: Coarse-Graining in Space and Time"

Dataset for "Microscopic Theory of Density Scaling: Coarse-Graining in Space and Time"

This data repository contains data related to the paper Phase Diagram of Kob-Andersen-Type Binary Lennard-Jones Mixtures, Phys. Rev. Lett. 120, 165501 (2018), DOI: 10.1103/PhysRevLett.120.165501 by Ulf R. Pedersen, Thomas B. Schrøder, and Jeppe C. Dyre. Abstract of the paper:The binary Kob-Andersen (KA) Lennard-Jones mixture is the standard model for computational studies of viscous liquidsand the glass transition. For very long simulations, the viscous KA system crystallizes, however, by phase separatinginto a pure A particle phase forming a fcc crystal. We present the thermodynamic phase diagram for KA-type mixturesconsisting of up to 50% small (B) particles showing, in particular, that the melting temperature of the standard KAsystem at liquid density 1.2 is 1.028(3) in A particle Lennard-Jones units. At large B particle concentrations, thesystem crystallizes into the CsCl crystal structure. The eutectic corresponding to the fcc and CsCl structures is cutoffin a narrow interval of B particle concentrations around 26% at which the bipyramidal orthorhombic PuBr3 structure isthe thermodynamically stable phase. The melting temperature's variation with B particle concentration at two constantpressures, as well as at the constant density 1.2, is estimated from simulations at pressure 10.19 using isomorphtheory. Our data demonstrate approximate identity between the melting temperature and the onset temperature below whichviscous dynamics appears. Finally, the nature of the solid-liquid interface is briefly discussed.

This data repository contains data related to the paper Phase Diagram of Kob-Andersen-Type Binary Lennard-Jones Mixtures, Phys. Rev. Lett. 120, 165501 (2018), DOI: 10.1103/PhysRevLett.120.165501 by Ulf R. Pedersen, Thomas B. Schrøder, and Jeppe C. Dyre. Abstract of the paper:The binary Kob-Andersen (KA) Lennard-Jones mixture is the standard model for computational studies of viscous liquidsand the glass transition. For very long simulations, the viscous KA system crystallizes, however, by phase separatinginto a pure A particle phase forming a fcc crystal. We present the thermodynamic phase diagram for KA-type mixturesconsisting of up to 50% small (B) particles showing, in particular, that the melting temperature of the standard KAsystem at liquid density 1.2 is 1.028(3) in A particle Lennard-Jones units. At large B particle concentrations, thesystem crystallizes into the CsCl crystal structure. The eutectic corresponding to the fcc and CsCl structures is cutoffin a narrow interval of B particle concentrations around 26% at which the bipyramidal orthorhombic PuBr3 structure isthe thermodynamically stable phase. The melting temperature's variation with B particle concentration at two constantpressures, as well as at the constant density 1.2, is estimated from simulations at pressure 10.19 using isomorphtheory. Our data demonstrate approximate identity between the melting temperature and the onset temperature below whichviscous dynamics appears. Finally, the nature of the solid-liquid interface is briefly discussed.

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.

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.

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.

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.

Data for the publications "Solid-liquid coexistence of neon, argon, krypton, and xenon" by Aditya N. Singh, Jeppe C. Dyre and Ulf R. Pedersen.

Data for the publications "Solid-liquid coexistence of neon, argon, krypton, and xenon" by Aditya N. Singh, Jeppe C. Dyre and Ulf R. Pedersen.