Reaction Mechanism Generator: Automatic construction of chemical kinetic mechanisms
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https://data.mendeley.com/datasets/5n9vprvyhz
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Abstract
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 known rate rules and reaction templates. At its core, RMG relies on two fundamental data structures: graphs and trees. Graphs are used to represent chemical structures, and trees are used to represent ...
Title of program: RMG
Catalogue Id: AEZW_v1_0
Nature of problem
Automatic generation of chemical kinetic mechanisms for molecules containing C, H, O, S, and N.
Versions of this program held in the CPC repository in Mendeley Data
AEZW_v1_0; RMG; 10.1016/j.cpc.2016.02.013
This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
创建时间：
2019-11-11
