6533b827fe1ef96bd1286e50

RESEARCH PRODUCT

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

Claus MischlerKurt BinderWalter KobJürgen Horbach

subject

PhysicsMolecular dynamicsScale (ratio)Chemical physicsPeriodic boundary conditionsAmorphous silicaStructure factorFick's laws of diffusion

description

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.

yearjournalcountryeditionlanguage
2002-01-01
https://doi.org/10.1007/978-94-010-0341-4_1