Interfacial Excess Free Energies of Soli
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Frédéric Leroy; Daniel J. V. A. dos Santos; Florian Müller-Plathe
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Article
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2009
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John Wiley and Sons
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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