Kinetic Simplification & Modeling

We are interested in developing theoretical methods to study large systems of chemical kinetics equations that might arise in modeling combustion, atmospheric, or surface chemistry problems.  One approach is kinetic simplification where the large kinetic model is replaced by a smaller yet accurate system.  In other work, we have developed a systematic model improvement method where key reaction steps are identified and then theoretically improved.

  • Skodje, R. T., Tomlin, A. S., Klippenstein, S. J., Harding, L. B. & Davis, M. J. Theoretical validation of chemical kinetic mechanisms: combustion of methanol. The Journal of Physical Chemistry A114, 8286–8301 (2010).
  • Davis, M. J. & Skodje, R. T. Geometric investigation of low-dimensional manifolds in systems approaching equilibrium. The Journal of chemical physics111, 859–874 (1999).