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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 40: Colloids and Complex Liquids III

CPP 40.4: Vortrag

Donnerstag, 3. April 2014, 12:00–12:15, ZEU 260

New Monte Carlo method to simulate interfacial free energies — •Fabian Schmitz, Peter Virnau, and Kurt Binder — Institut für Physik, Johannes Gutenberg-Universität Mainz, Deutschland

We present a new Monte Carlo simulation method to calculate the interfacial tension γ between two phases, e.g. liquid-gas-coexistence or crystal-liquid coexistence. The knowledge of the precise value of the interfacial tension is of vital importance for the understanding of nucleation phenomena and the prediction of nucleation rates.

The method is based on a thermodynamic integration. In the initial state, the two homogeneous phases are within two completely separate boxes with periodic boundary conditions in all directions. In the final state, the two phases coexist in a joint box and thereby form two interfaces. The free energy difference Δ F between the initial and the final state is then given by the surface free energy of the two interfaces. The method is applicable to Ising (lattice gas) models as well as colloidal systems with Lennard-Jones or hard sphere potentials. Since a finite interface has additional entropic terms depending on the box dimensions, a systematic analysis of the finite size effects is carried out.