Monte Carlo Methods for Estimating Interfacial Free Energies and Line Tensions

摘要: Excess contributions to the free energy due interfaces occur for many problems encountered in statistical physics of condensed matter when coexistence between different phases is possible (e.g. wetting phenomena, nucleation, crystal growth, etc.). This article reviews two methods estimate both interfacial energies and line tensions by Monte Carlo simulations simple models, Ising model, a symmetrical binary Lennard-Jones fluid exhibiting miscibility gap, fluid). One method based on thermodynamic integration. useful study flat inclined lattices, allowing also estimation three-phase contact lines, meet walls (where “surface fields” may act). A generalization off-lattice systems described as well. The second sampling order parameter distribution system throughout two-phase region model. Both interface (spherical or cylindrical) droplets (or bubbles) can be estimated, including with walls, where sphere-cap shaped wall-attached occur. curvature-dependence discussed, estimates are compared results from integration method. Basic limitations all these critically an outlook other approaches given.