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.
- Software download and online documentation: http://rmg.sourceforge.net/
- Website for browsing the RMG database and additional tools: http://rmg.mit.edu
- Github developer’s page: https://github.com/GreenGroup/RMG-Java
- Github developer’s page for RMG-Py: https://github.com/GreenGroup/RMG-Py
- 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
RMG Study Group
A series of presentations intended to teach users and developers the theory and usage of RMG.