Ab initiometadynamics study on hydronium ion dynamics at acid-functionalized interfaces: effect of surface group density

This article presents an ab initiometadynamics study of elementary hydronium ion transitions at dense arrays of surface groups with sulfonic acid head groups. Calculations simulate minimally hydrated conditions of the interfacial ionic system. The specific focus is on the influence of the surface gr...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2014-10, Vol.16 (43), p.24099-24107
Hauptverfasser:	Vartak, Swati, Golovnev, Anatoly, Roudgar, Ata, Eikerling, Michael
Format:	Artikel
Sprache:	eng
Schlagworte:	Activation Arrays Barriers Constants Density Dynamical systems Solitons Surface chemistry
Online-Zugang:	Volltext
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