8th Liquid Matter Conference September 6-10, 2011 Wien, Austria ...

Thu 811:10-14:00P7.63Calculation of solid-liquid interfacial free energy byGibbs-Cahn intergrationBrian Laird 11 University of Kansas, Department of Chemistry, University of Kansas 66045, Lawrence,United States of AmericaThe magnitude and anisotropy of the solid-liquid interfacial free energy γ sl is a primary parametergoverning the kinetics and morphology of crystal growth and nucleation, as well as the wettingof a solid surface by a fluid. Direct experimental measurements are difficult and relatively few innumber, and, with very few exceptions, are not of sufficient precision to resolve anisotropy. Thepaucity of reliable experimental measurements has motivated the development of computationalmethods to determine γ sl via molecular simulation. In this presentation, I will discuss our recentwork to determine γ sl through the integration of Gibbs-Cahn adsorption equations. As a test, weapply the Gibbs-Cahn method to two model systems: the Lennard-Jones crystal-melt interface anda hard-sphere fluid at a hard wall. The values for γ sl so obtained are in excellent agreement withprevious calculations, but were obtained with significantly less computational effort.63