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

Autoria(s): Butenuth, Anke; Moras, Gianpetro; Schneider, Julian; Koleini, Mohammad; Koppen, Susan; Meißner, Robert; Wright, Louise B.; Walsh, Tiffany R.; Ciacchi, Lucio Colombi
Data(s)

01/02/2012
Identificador

http://hdl.handle.net/10536/DRO/DU:30057431
Idioma(s)

eng
Publicador

Wiley
Relação

http://dro.deakin.edu.au/eserv/DU:30057431/walsh-abinitioderived-2012.pdf

http://doi.org/10.1002/pssb.201100786
Palavras-Chave #amorphous SiO2 #molecular dynamics #solid–liquid interface #surface charges
Tipo

Journal Article
Acesso ao item digital