Current Challenges in Computational Kinetics for Predictive Modeling

Saturday, February 16, 2013
Room 202 (Hynes Convention Center)
Stephen Klippenstein , Argonne National Laboratory, Argonne, IL
The continuing advances in computational capabilities have led to a dramatic transformation of gas phase theoretical chemical kinetics from an empirical to a predictive science. Correspondingly, theoretical kinetics is playing an ever-increasing role in the development of predictive chemical models for combustion. The combustion community is just beginning to realize the range of possibilities that this transformation allows. We will discuss the current status of a priori theoretical chemical kinetics focusing on its current accuracy, on the prospects for further improvements in its accuracy, on its current role in mechanism development efforts, and on the long term prospects for its utility in the development of quantitatively accurate combustion models.