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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 62: Complex Fluids and Soft Matter - Part II (joint session DY, CPP, BP)

CPP 62.5: Vortrag

Donnerstag, 19. März 2015, 10:45–11:00, BH-N 334

Free energy cost of forming a solid-liquid interface — •Ronald Benjamin¹ and Jürgen Horbach² — ¹Institut für Theoretische Physik II - Soft Matter, Heinrich-Heine-Universität, 40225 Düsseldorf — ²Institut für Theoretische Physik II - Soft Matter, Heinrich-Heine-Universität, 40225 Düsseldorf

Knowledge of the solid-liquid interfacial free energy is crucial to an understanding of nucleation, crystallization, and wetting phenomena. In this talk, we present a novel simulation technique to compute this quantity directly for an interface between a crystal and its melt [1]. Our approach solves an important problem arising out of hysteresis effects which led to uncontrolled errors in previous studies. We apply our method to different interaction potentials [1, 2] and do a careful finite-size scaling analysis in each case to obtain reliable estimates of the solid-liquid interfacial free energies.

Reference:-

1.) Crystal-liquid interfacial free energy via thermodynamic integration.-R. Benjamin and J. Horbach, J. Chem. Phys. 141, 044715 (2014).

2.) Crystal-liquid interfacial free energy of hard spheres via a novel thermodynamic integration scheme.- R. Benjamin and J. Horbach, arXiv 1410.8798 (2014).