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Molecular simulations of interfacial and thermodynamic mixing properties of grossular–andradite garnets

✍ Scribed by U. Becker; K. Pollok

Publisher
Springer-Verlag
Year
2002
Tongue
English
Weight
413 KB
Volume
29
Category
Article
ISSN
0342-1791

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Interfacial Excess Free Energies of Soli
Interfacial Excess Free Energies of Solid–Liquid Interfaces by Molecular Dynamics Simulation and Thermodynamic Integration
✍ Frédéric Leroy; Daniel J. V. A. dos Santos; Florian Müller-Plathe 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 244 KB

## 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 reversibl