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Interfacial Excess Free Energies of Solid–Liquid Interfaces by Molecular Dynamics Simulation and Thermodynamic Integration
Author(s) -
Leroy Frédéric,
dos Santos Daniel J. V. A.,
MüllerPlathe Florian
Publication year - 2009
Publication title -
macromolecular rapid communications
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.348
H-Index - 154
eISSN - 1521-3927
pISSN - 1022-1336
DOI - 10.1002/marc.200800746
Subject(s) - thermodynamic integration , molecular dynamics , gibbs free energy , phase (matter) , surface (topology) , surface energy , lennard jones potential , thermodynamics , materials science , energy (signal processing) , liquid phase , chemical physics , statistical physics , physics , chemistry , computational chemistry , geometry , mathematics , quantum mechanics
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.