Modeling the sorption dynamics of NaH using a reactive force field

We have parametrized a reactive force field for NaH, ReaxFF Na H , against a training set of ab initio derived data. To ascertain that ReaxFF Na H is properly parametrized, a comparison between ab initio heats of formation of small representative NaH clusters with ReaxFF Na H was done. The results a...

Ausführliche Beschreibung

Bibliographische Detailangaben

Veröffentlicht in:	The Journal of chemical physics 2008-04, Vol.128 (16), p.164714-164714-9
Hauptverfasser:	Ojwang, J. G. O., van Santen, Rutger, Kramer, Gert Jan, van Duin, Adri C. T., Goddard, William A.
Format:	Artikel
Sprache:	eng
Schlagworte:	DESORPTION DISSOCIATION EQUATIONS OF STATE FORMATION HEAT HYDROGEN INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY MELTING POINTS MOLECULAR DYNAMICS METHOD PYROLYSIS SIMULATION SODIUM HYDRIDES
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!