title: Interfacial excess free energies of solid-liquid interfaces by molecular dynamics simulation and thermodynamic integration.
abstract: 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.
authors.affiliation: Technische Universität Darmstadt, Eduard-Zintl-Institute für Anorganische und Physikalische Chemie, 64287 Darmstadt, Germany. f.leroy@theo.chemie.tu-darmstadt.de.
authors.forename: Frédéric
authors.initials: F
authors.lastname: Leroy
authors.forename: Daniel J V A
authors.initials: DJ
authors.lastname: Dos Santos
authors.forename: Florian
authors.initials: F
authors.lastname: Müller-Plathe