(551a) Automatic Reaction Mechanism Generation with Group Additive Kinetics

Allen, J. W., Massachusetts Institute of Technology

The key challenge in making chemical mechanism development predictive is being able to accurately estimate any possible rate coefficient k(T) even if there are no experimental data. Reaction Mechanism Generator (RMG) is an open-source software project that can build detailed kinetic models for chemical reacting systems (http://rmg.sourceforge.net). It uses a database of rules to propose elementary chemical reactions and to estimate the necessary thermochemical and kinetic parameters. We are modifying the algorithm used to estimate kinetic data to make the estimated reaction rates more reliable and easier to document in cases where they are estimated from sparse data. We will present a brief overview of RMG, a discussion of the kinetics estimation options, an explanation of the chosen algorithm, and an assessment of its performance.