Reaction Mechanism Generator: Automatic construction of chemical kinetic mechanisms

Published: 1 June 2016| Version 1 | DOI: 10.17632/5n9vprvyhz.1
Connie W. Gao, Joshua W. Allen, William H. Green, Richard H. West


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)



Physical Chemistry, Molecular Physics, Computational Physics