Interfacial Excess Free Energies of Solid–Liquid Interfaces by Molecular Dynamics Simulation and Thermodynamic Integration
✍ Scribed by Frédéric Leroy; Daniel J. V. A. dos Santos; Florian Müller-Plathe
- Publisher
- John Wiley and Sons
- Year
- 2009
- Tongue
- English
- Weight
- 244 KB
- Volume
- 30
- Category
- Article
- ISSN
- 1022-1336
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✦ Synopsis
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.
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