Alladi Ramakrishnan Hall

Solids and fluids at interfaces: Novel simulation techniques

Juergen Horbach

University of Duesseldorf

Interfacial free energies are often not accessible experimentally, although they are central quantities for the understanding of nucleation phenomena or wetting behavior. Even in particle-based computer simulations, it is difficult to obtain reliable estimates of interfacial free energies, in particular if solid phases are involved. In my talk, I present thermodynamic integration schemes for the determination of interfacial free energies for solid-liquid interfaces as well as for interfaces between a liquid or crystal with a frozen structured wall, formed by particles frozen into the same equilibrium structure as the liquid or crystal, respectively.