Detailed kinetic models are necessary for simulation of today’s complex processes, especially as increasing environmental regulations require the identification of trace products. Such detailed combustion models become very tedious to construct manually as the number of reaction species and intermediates increase, making computer-generated models favorable for this task. The Green Group’s open source software, Reaction Mechanism Generator (RMG), constructs kinetic models composed of elementary chemical reaction steps using thermochemistry estimated through Benson group additivity and a database of known rate rules and reaction templates. RMG uses a rate-based iterative algorithm for model generation, and has a wide variety of features simultaneously being developed by different members of the Green Group as well as at Northeastern University .
Shown above is a flux diagram for the pyrolysis of 1,3-hexadiene, an example model generated with RMG, showing the net carbon flux at an instant near the end of the simulation.
Links
- Official website and links to documentation: http://ReactionMechanismGenerator.github.io
- Github Repository: https://github.com/ReactionMechanismGenerator/
- Website for browsing the RMG database and additional tools: http://rmg.mit.edu
Key Features
- Carbon, hydrogen, oxygen, and sulfur chemistry, with nitrogen capabilities soon to come
- Simultaneous mechanism generation for multiple reaction conditions
- Pressure-dependent reaction networks
- On-the-fly quantum mechanics for estimating species thermochemistry
- Solvation effects for liquid phase systems
- Sensitivity analysis
Publication
- Gao, C.W., Allen, J.W., Green, W.H., West, R.H., Reaction Mechanism Generator: Automatic construction of chemical kinetic mechanisms, Computer Physics Communications 203 , 212-225 (2016). Link