Interfacial Excess Free Energies of Solid–Liquid Interfaces by Molecular Dynamics Simulation and Thermodynamic Integration

A method to compute the interfacial excess free energy of systems where a liquid phase is interacting with a solid phase is presented. The calculations are carried out by means of molecular dynamics simulations. The algorithm is based on a thermodynamic integration scheme that reversibly turns a flexible atomistically detailed solid surface that interacts with a liquid phase into a flat surface and allows the calculation of the variation in Gibbs free energy. The approach is probed by applying it to a model system of Lennard–Jones particles and comparing to previous calculations on similar systems.

Frédéric Leroy, Daniel J. V. A. dos Santos, Florian Müller-Plathe

Technische Universität Darmstadt,

Eduard-Zintl-Institute für Anorganische und Physikalische Chemie, 64287 Darmstadt, Germany


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