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Ab initio derived force-field parameters for molecular dynamics simulations of deprotonated amorphous-SiO2/water interfaces

journal contribution
posted on 2012-02-01, 00:00 authored by A Butenuth, G Moras, J Schneider, M Koleini, S Koppen, R Meißner, L Wright, Tiffany WalshTiffany Walsh, L Ciacchi
Ab initio derived force-field parameters for molecular dynamics simulations of deprotonated amorphous-SiO2/water interfaces

History

Journal

Physica status solidi B

Volume

249

Issue

2

Pagination

292 - 305

Publisher

Wiley

Location

Weinheim, Germany

Publisher DOI

ISSN

0370-1972

eISSN

1521-3951

Language

eng

Publication classification

C1.1 Refereed article in a scholarly journal

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    Research Publications

    Categories

    Keywords

    amorphous SiO2molecular dynamicssolid–liquid interfacesurface chargesScience & TechnologyPhysical SciencesPhysics, Condensed MatterPhysicssolid-liquid interfaceAMORPHOUS SILICAPOTENTIAL FUNCTIONSSURFACEWATERMODELAPPROXIMATIONCHEMISTRYCRYSTALSPHASESQuantum MechanicsCondensed Matter Physics

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    All Rights Reserved

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