Crystal-melt interfacial free energies of hard-dumbbell systems.

Anisotropic interfacial free energies of the hard-sphere crystal-melt interfaces.

We present a reliable method to define the interfacial particles for determining the crystal-melt interface position, which is the key step for the crystal-melt interfacial free energy calculations using capillary wave approach. Using this method, we have calculated the free energies gamma of the fcc crystal-melt interfaces for the hard-sphere system as a function of crystal orientations by exa...

Fundamental-measure density functional theory study of the crystal-melt interface of the hard sphere system.

Two versions of the fundamental measure density functionals together with a new interfacial density profile parametrization were used to study the hard-sphere crystal-melt interface in the framework of the fundamental measure density functional theory. The equilibrium interfacial density profiles and interfacial free energies were found as a result of minimization of grand canonical potential o...

Prediction of anisotropic crystal-melt interfacial free energy of sugar alcohols through molecular simulations

Sugar alcohols have been recently under investigation for their use as phase change materials in long-term heat storage systems. The thermal performances in such systems are strongly dominated by the nucleation and crystal growth kinetics, which on their turn are linked to the crystal-melt interfacial free energy γSL. We report a novel technique using first principle calculations to accurately ...

Calculations of crystal-melt interfacial free energies by nonequilibrium work measurements.

We developed a multistep thermodynamic perturbation method to compute the interfacial free energies by nonequilibrium work measurements with cleaving potential procedure. Using this method, we calculated the interfacial free energies of different crystal orientations for the Lennard-Jones system. Our results are in good agreement with the results by thermodynamic integration method. Compared wi...

Direct calculation of the crystal–melt interfacial free energies for continuous potentials: Application to the Lennard-Jones system