Computing solid-liquid interfacial free energy in atomic and molecular systems

I will present methods and results for the calculation of solid-liquid interfacial free energy in simple atomic (hard and soft spheres, Lennard-Jones, metals) and molecular systems (TIP4P, and TIP5P water).  The challenge
for molecular systems is to take into account the rotational degrees of freedom of a molecule.   I will present two conceptually different methods: the cleaving method (CM), where the interfacial free energy is calculated directly from the work required to form a unit area of the interface and the capillary fluctuation method (CFM), where this quantity is determined from the spectrum of capillary fluctuations of a diffuse solid-liquid interface. 

Prof Davidchack is Professor of Mathematical Modelling and Computation and Head of Department

University of Leicester