RMG
An automatic chemical reaction mechanism generator that constructs kinetic models composed of elementary chemical reaction steps. It uses thermodynamic estimation and rate rules to predict mechanisms for combustion and atmospheric chemistry.
Features
- Mechanisms: automatic generation
- Thermodynamics: group additivity, NASA polynomials
- Kinetics: rate rules, Arrhenius parameters
- Applications: combustion, pyrolysis, atmospheric
Citation
Gao, C.W. et al. Reaction Mechanism Generator: Automatic construction of chemical kinetic mechanisms. Comput. Phys. Commun. 203, 212-225 (2016). DOI:10.1016/j.cpc.2016.02.013