First principles derived, transferable force fields for CO2 adsorption in Na-exchanged cationic zeolites

The development of accurate force fields is vital for predicting adsorption in porous materials. Previously, we introduced a first principles-based transferable force field for CO2 adsorption in siliceous zeolites (Fang et al., J. Phys. Chem. C, 2012, 116, 10692). In this study, we extend our approa...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2013-08, Vol.15 (31), p.12882-12894
Hauptverfasser:	HANJUN FANG, KAMAKOTI, Preeti, RAVIKOVITCH, Peter I, ARONSON, Matthew, PAUR, Charanjit, SHOLL, David S
Format:	Artikel
Sprache:	eng
Schlagworte:	Adsorption Carbon Dioxide - chemistry Cations - chemistry Chemistry Exact sciences and technology General and physical chemistry Ion-exchange Models, Molecular Quantum Theory Sodium - chemistry Surface physical chemistry Surface Properties Zeolites - chemistry Zeolites: preparations and properties
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