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Molecular dynamics simulation of the liquid-solid transition. The dynamical properties of the liquid-solid interface

✍ Scribed by B. Borštnik; A. Ažman

Publisher
Elsevier Science
Year
1975
Tongue
English
Weight
237 KB
Volume
32
Category
Article
ISSN
0009-2614

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✦ Synopsis

A numerical rxlculation based on the molecular dynamics method is described and the dynamical chaacteristics oi the interracial layer between the liquid and solid phases are studied. Special initial and boundary conditions have been used. The chmxcterirtic vibrations and the anisotropy

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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