Reaction Mechanism Generator

rmg_logo

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.

HXD13flux-small

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.

Latest Stable Release: 1.0.3 (Download and Install)

Links 

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

RMG Study Group

A series of presentations intended to teach users and developers the theory and usage of RMG.

  1. Git, Sphinx, and webRMG
  2. Introduction to RMG
  3. Building Models in RMG: Part I
  4. Parallelization
  5. Introduction to CanTherm
  6. Group Additivity in Thermodynamics
  7. Building Models in RMG: Part II
  8. Solvent Effects in RMG | Solvent Effects in Kinetics
  9. Speed up for Java | Speed up for Python
  10. New Adjacency List Formats | 2/21 Meeting Notes
  11. Github Issues | 3/14 Meeting Notes
  12. Software Carpentry
  13. Planning RMG’s Release
  14. Building Models in RMG: Part III (Using Reaction Libraries and Seed Mechanisms), plus Aromaticity Detection
  15. Multiplicity
  16. Pruning in RMG
  17. Unit Testing
  18. New Adjacency List
  19. Cantherm Refresher (1/18/2015, Enoch Dames)
  20. Release Update (1/26/2015, Connie Gao)
  21. Intro to RMG-Py (2/2/2015, Richard West and Pierre Bhoorasingh)
  22. Basics of Git (2/23/2015, Nathan Yee)
  23. Silicon Hydrides in RMG (3/16/2015, Belinda Slakman)
  24. Model Reduction (4/28/2015, Kehang Han)
  25. Re-introduction to RMG and Enlarge Reaction Filter Algorithm (1/15/2016, Nick Vandewiele and Connie Gao)