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Solid−Liquid Interfacial Free Energy of Water: A Molecular Dynamics Simulation Study

✍ Scribed by Wang, Jun; Tang, Yuk Wai; Zeng, X. C.

Book ID
126329839
Publisher
American Chemical Society
Year
2007
Tongue
English
Weight
89 KB
Volume
3
Category
Article
ISSN
1549-9618

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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