caa a22 4500 445391170 CHVBK 20180317143047.0 cr unu---uuuuu 170323e20110801xx s 000 0 eng 10.1007/s10955-011-0226-7 doi (NATIONALLICENCE)springer-10.1007/s10955-011-0226-7 Monte Carlo Methods for Estimating Interfacial Free Energies and Line Tensions [Elektronische Daten] [Kurt Binder, Benjamin Block, Subir Das, Peter Virnau, David Winter] Excess contributions to the free energy due to interfaces occur for many problems encountered in the 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 to estimate both interfacial free energies and line tensions by Monte Carlo simulations of simple models, (e.g. the Ising model, a symmetrical binary Lennard-Jones fluid exhibiting a miscibility gap, and a simple Lennard-Jones fluid). One method is based on thermodynamic integration. This method is useful to study flat and inclined interfaces for Ising lattices, allowing also the estimation of line tensions of three-phase contact lines, when the interfaces meet walls (where "surface fields” may act). A generalization to off-lattice systems is described as well. The second method is based on the sampling of the order parameter distribution of the system throughout the two-phase coexistence region of the model. Both the interface free energies of flat interfaces and of (spherical or cylindrical) droplets (or bubbles) can be estimated, including also systems with walls, where sphere-cap shaped wall-attached droplets occur. The curvature-dependence of the interfacial free energy is discussed, and estimates for the line tensions are compared to results from the thermodynamic integration method. Basic limitations of all these methods are critically discussed, and an outlook on other approaches is given. Springer Science+Business Media, LLC, 2011 Interfacial free energies nationallicence Line tensions nationallicence Binder Kurt Institut für Physik, Johannes Gutenberg-Universität Mainz, Staudinger Weg 7, 55099, Mainz, Germany aut Block Benjamin Institut für Physik, Johannes Gutenberg-Universität Mainz, Staudinger Weg 7, 55099, Mainz, Germany aut Das Subir Theoretical Sciences Unit, Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur, 560064, Bangalore, India aut Virnau Peter Institut für Physik, Johannes Gutenberg-Universität Mainz, Staudinger Weg 7, 55099, Mainz, Germany aut Winter David Institut für Physik, Johannes Gutenberg-Universität Mainz, Staudinger Weg 7, 55099, Mainz, Germany aut Journal of Statistical Physics Springer US; http://www.springer-ny.com 144/3(2011-08-01), 690-729 0022-4715 144:3<690 2011 144 10955 https://doi.org/10.1007/s10955-011-0226-7 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10955-011-0226-7 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Binder Kurt Institut für Physik, Johannes Gutenberg-Universität Mainz, Staudinger Weg 7, 55099, Mainz, Germany aut NATIONALLICENCE 700 1- Block Benjamin Institut für Physik, Johannes Gutenberg-Universität Mainz, Staudinger Weg 7, 55099, Mainz, Germany aut NATIONALLICENCE 700 1- Das Subir Theoretical Sciences Unit, Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur, 560064, Bangalore, India aut NATIONALLICENCE 700 1- Virnau Peter Institut für Physik, Johannes Gutenberg-Universität Mainz, Staudinger Weg 7, 55099, Mainz, Germany aut NATIONALLICENCE 700 1- Winter David Institut für Physik, Johannes Gutenberg-Universität Mainz, Staudinger Weg 7, 55099, Mainz, Germany aut NATIONALLICENCE 773 0- Journal of Statistical Physics Springer US; http://www.springer-ny.com 144/3(2011-08-01), 690-729 0022-4715 144:3<690 2011 144 10955 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer