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Molecular Dynamic Simulations of Ionic Liquids: A Reliable Description of Structure, Thermodynamics and Dynamics

✍ Scribed by Thorsten Köddermann; Dietmar Paschek; Ralf Ludwig

Publisher
John Wiley and Sons
Year
2007
Tongue
English
Weight
302 KB
Volume
8
Category
Article
ISSN
1439-4235

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📜 SIMILAR VOLUMES

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