Monte Carlo methods for estimating interfacial free energies and line tensions

DOI10.1007/S10955-011-0226-7zbMATH Open1227.82022arXiv1103.2241OpenAlexW2027595833MaRDI QIDQ644932FDOQ644932

Authors: Kurt Binder, Benjamin Block, Subir K. Das, Peter Virnau, David Winter 

Publication date: 7 November 2011

Published in: Journal of Statistical Physics (Search for Journal in Brave)

Abstract: 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.

Full work available at URL: https://arxiv.org/abs/1103.2241

Recommendations

• Monte Carlo estimates of interfacial tension in the two-dimensional Ising model from non-equilibrium methods
• Stochastic energetic approach devoted to the modeling of static two-phase problems dominated by surface tension
• Anisotropy of the interface tension of the three-dimensional Ising model
• A lattice model for the line tension of a sessile drop
• Free-energy barrier at droplet condensation

zbMATH Keywords

interfacial free energiesline tensions

Mathematics Subject Classification ID

Lattice systems (Ising, dimer, Potts, etc.) and systems on graphs arising in equilibrium statistical mechanics (82B20) Interface problems; diffusion-limited aggregation arising in equilibrium statistical mechanics (82B24)

Cites Work

• Monte Carlo studies of wetting, interface localization and capillary condensation
• Title not available (Why is that?)
• Title not available (Why is that?)
• Title not available (Why is that?)
• Crystal Statistics. I. A Two-Dimensional Model with an Order-Disorder Transition
• A guide to Monte Carlo simulations in statistical physics.
• Multicanonical simulations step by step
• Wetting transitions
• Title not available (Why is that?)
• Title not available (Why is that?)
• Title not available (Why is that?)
• Monte Carlo Simulation in Statistical Physics
• The 10th anniversary special issue
• Exact Results for Supersymmetric<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>σ</mml:mi></mml:math>Models
• Model of cluster growth and phase separation: Exact results in one dimension
• Interfacial profiles between coexisting phases in thin films: Cahn-Hilliard treatment versus capillary waves
• Generalized ensemble simulations for complex systems
• Phase diagrams of hexadecane-CO\(_{2}\) mixtures from histogram-reweighting Monte Carlo
• Phase coexistence in nanoscopically thin films confined by asymmetric walls
• Interfacial roughening in field theory

Cited In (11)

• Fluctuations in molecular dynamics simulations
• Free energy and metastable states in the square-lattice \(J_1\)-\(J_2\) Ising model
• Free energy of a nonuniform system. I: Interfacial free energy
• Monte Carlo methods used in inverted hexagonal lipid phase and in simulations of thermally fluctuating lipid vesicles
• Stochastic energetic approach devoted to the modeling of static two-phase problems dominated by surface tension
• Monte Carlo estimates of interfacial tension in the two-dimensional Ising model from non-equilibrium methods
• Tethered Monte Carlo: managing rugged free-energy landscapes with a Helmholtz-potential formalism
• Free-energy barrier at droplet condensation
• Calculation of the long-range interactions for interfacial properties
• Anisotropy of the interface tension of the three-dimensional Ising model
• Accelerated calculation of configurational free energy using a combination of reverse Monte Carlo and neural network models: adsorption isotherm for 2D square and triangular lattices

This page was built for publication: Monte Carlo methods for estimating interfacial free energies and line tensions

Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q644932)