Molecular dynamics study of alkylsilane monolayers on realistic amorphous silica surfaces

Interfacial properties of n-alkylsilane monolayers on silica have been investigated with molecular dynamics simulations using both reactive and classical (i.e., nonreactive) force fields. A synthesis mimetic simulation (SMS) procedure using the reactive force field ReaxFF has been developed to mimic...

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Publié dans:	Langmuir : the ACS journal of surfaces and colloids. - 1985. - 31(2015), 10 vom: 17. März, Seite 3086-93
Auteur principal:	Black, Jana E (Auteur)
Autres auteurs:	Iacovella, Christopher R, Cummings, Peter T, McCabe, Clare
Format:	Article en ligne
Langue:	English
Publié:	2015
Accès à la collection:	Langmuir : the ACS journal of surfaces and colloids
Sujets:	Journal Article