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 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 thermodynamic and kinetic data. Models are generated using a rate-based algorithm which excludes species from the model based on reaction fluxes. RMG can generate reaction mechanisms for species involving carbon, hydrogen,…

• NS
  National Science Foundation

  Awards: 0535604, DE-FG02-98ER14914, 0312359
• UD
  U.S. Department of Energy

  Awards: DE-FG02-98ER14914, 0312359, 0535604, DE-FG02-, FG02-98ER14914, DE-FG02
• QU
  Queen's University
• BE
  Basic Energy Sciences

  Awards: 0535604, DE-FG02, 0312359, DE-FG02-98ER14914