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

Butenuth, Anke, Moras, Gianpetro, Schneider, Julian, Koleini, Mohammad, Koppen, Susan, Meißner, Robert, Wright, Louise B., Walsh, Tiffany R. and Ciacchi, Lucio Colombi 2012, Ab initio derived force-field parameters for molecular dynamics simulations of deprotonated amorphous-SiO2/water interfaces, Physica status solidi B, vol. 249, no. 2, pp. 292-305, doi: 10.1002/pssb.201100786.

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Title Ab initio derived force-field parameters for molecular dynamics simulations of deprotonated amorphous-SiO2/water interfaces
Author(s) Butenuth, Anke
Moras, Gianpetro
Schneider, Julian
Koleini, Mohammad
Koppen, Susan
Meißner, Robert
Wright, Louise B.
Walsh, Tiffany R.ORCID iD for Walsh, Tiffany R. orcid.org/0000-0002-0233-9484
Ciacchi, Lucio Colombi
Journal name Physica status solidi B
Volume number 249
Issue number 2
Start page 292
End page 305
Total pages 14
Publisher Wiley
Place of publication Weinheim, Germany
Publication date 2012-02
ISSN 0370-1972
1521-3951
Keyword(s) amorphous SiO2
molecular dynamics
solid–liquid interface
surface charges
Language eng
DOI 10.1002/pssb.201100786
Field of Research 030603 Colloid and Surface Chemistry
030701 Quantum Chemistry
030704 Statistical Mechanics in Chemistry
Socio Economic Objective 970103 Expanding Knowledge in the Chemical Sciences
HERDC Research category C1.1 Refereed article in a scholarly journal
Persistent URL http://hdl.handle.net/10536/DRO/DU:30057431

Document type: Journal Article
Collection: Institute for Frontier Materials
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