Transferable Force Field for Water Adsorption in Cation-Exchanged Titanosilicates

A new, transferable classical force field potential for titanosilicate ion-exchange materials is reported. Plane-wave pseudopotential density functional theory (DFT) simulations are used to compute partial charges, where the atomic boundaries are partitioned through the Wigner−Seitz approach. The re...

Ausführliche Beschreibung

Bibliographische Detailangaben

Veröffentlicht in:	Industrial & engineering chemistry research 2007-08, Vol.46 (17), p.5754-5765
Hauptverfasser:	Larentzos, James P, Schneider, William F, Maginn, Edward J
Format:	Artikel
Sprache:	eng
Schlagworte:	Adsorption Applied sciences Chemical engineering Exact sciences and technology
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!