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.

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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

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

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