Amorphous silica at surfaces and interfaces: simulation studies

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dc.creatorHorbach, Juergen
dc.creatorStuehn, Torsten
dc.creatorMischler, Claus
dc.creatorKob, Walter
dc.creatorBinder, Kurt
dc.date2003-08-07
dc.date2003-08-08
dc.date.accessioned2026-07-07T02:52:49Z
dc.date.available2026-07-07T02:52:49Z
dc.descriptionThe structure of surfaces and interfaces of silica (SiO2) is investigated by large scale molecular dynamics computer simulations. In the case of a free silica surface, the results of a classical molecular dynamics simulation are compared to those of an ab initio method, the Car-Parrinello molecular dynamics. This comparative study allows to check the accuracy of the model potential that underlies the classical simulation. By means of a pure classical MD, the interface between amorphous and crystalline SiO2 is investigated, and as a third example the structure of a silica melt between walls is studied in equilibrium and under shear. We show that in the latter three examples important structural information such as ring size distributions can be gained from the computer simulation that is not accessible in experiments.
dc.description18 pages, 8 figures
dc.identifierhttps://arxiv.org/abs/cond-mat/0308151
dc.identifierhttp://arxiv.org/abs/cond-mat/0308151
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/21982
dc.subjectDisordered Systems and Neural Networks
dc.titleAmorphous silica at surfaces and interfaces: simulation studies
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