ReaxFF Reactive Force Field Development and Applications for Molecular Dynamics Simulations of Ammonia Borane Dehydrogenation and Combustion

Ammonia borane (AB) has attracted significant attention due to its high hydrogen content (19.6% by mass). To investigate the reaction mechanism associated with the combustion of AB, a reactive force field (ReaxFF) has been developed for use in molecular dynamics (MD) simulations. The ReaxFF paramete...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2010-05, Vol.114 (17), p.5485-5492
Hauptverfasser:	Weismiller, Michael R, Duin, Adri C. T. van, Lee, Jongguen, Yetter, Richard A
Format:	Artikel
Sprache:	eng
Schlagworte:	A: Kinetics, Spectroscopy
Online-Zugang:	Volltext
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