Reaction Mechanism Generator: Automatic construction of chemical kinetic mechanisms

Reaction Mechanism Generator (RMG) constructs kinetic models composed of elementary chemical reaction steps using a general understanding of how molecules react. Species thermochemistry is estimated through Benson group additivity and reaction rate coefficients are estimated using a database of know...

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Veröffentlicht in:	Computer physics communications Jg. 203; H. C; S. 212 - 225
Hauptverfasser:	Gao, Connie W., Allen, Joshua W., Green, William H., West, Richard H.
Format:	Journal Article
Sprache:	Englisch
Veröffentlicht:	Netherlands Elsevier B.V 01.06.2016 Elsevier
Schlagworte:	Automatic reaction mechanism generation Chemical kinetics Chemical reactions Combustion Computer simulation INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY Mathematical models Programming languages Rate-based algorithm Reaction kinetics Reaction mechanisms Summaries Windows (computer programs) Rate-based algorithm Combustion Automatic reaction mechanism generation Chemical kinetics
ISSN:	0010-4655, 1879-2944
Online-Zugang:	Volltext
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