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Multiscale Computer Simulations in Physics, Chemistry, and Biology: The Example Of Silica
Chapitre d'ouvrage

Multiscale Computer Simulations in Physics, Chemistry, and Biology: The Example Of Silica

Jürgen Horbach, Claus Mischler, Kurt Binder et Walter Kob
Frontiers of Multifunctional Nanosystems, pp.1-15
NATO Science Series, Springer Netherlands
2002
DOI: https://doi.org/10.1007/978-94-010-0341-4_1

Résumé

Classical Molecular Dynamic Diffusion Constant Mode Coupling Theory Periodic Boundary Condition Static Structure Factor
We show to what extent molecular dynamics simulations (MD) can explore struc-tural and dynamic properties of atomic systems whereby the system under consideration is amorphous silica (SiO2). Two studies are presented: (i) a large scale simulation of the dynam-ics of a SiO2 melt and (ii) the investigation of free silica surfaces where a mixture of a classical MD and a Car-Parrinello molecular dynamics is used.

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