Reactive Simulations of Silica Functionalization with Aromatic Hydrocarbons

Reactive molecular dynamics simulations are used to model the covalent functionalization of amorphous silica with aromatic hydrocarbons. Simulations show that the surface density of silanol-terminated phenyl, naphthyl, and anthracenyl molecules is lower than the maximum value calculated based on mol...

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Publié dans:	Langmuir : the ACS journal of surfaces and colloids. - 1985. - 40(2024), 1 vom: 09. Jan., Seite 561-567
Auteur principal:	Romero Garcia, Sergio (Auteur)
Autres auteurs:	Zholdassov, Yerzhan S, Braunschweig, Adam B, Martini, Ashlie
Format:	Article en ligne
Langue:	English
Publié:	2024
Accès à la collection:	Langmuir : the ACS journal of surfaces and colloids
Sujets:	Journal Article