February 26, 1:50pm, Room 122 John T. Rettaliata Engineering Center
Over the last few decades ab initio gas-phase kinetics has transformed from a tool for interpreting experimental data to providing predictions that rival the accuracy of most experiments. This transformation provides many opportunities for utilizing ab initio kinetics in the development of mechanisms for chemically reactive environments. A review of some of our applications to combustion, atmospheric, and astro-chemistry will be used to illustrate both the accuracy and utilty of ab initio kinetics. Currently, we are working to automate our ab initio kinetics methods with the goal of automatically developing high fidelity complete mechanisms for complex environments such as arise during combustion. I will summarize our current progress as well as the remaining challenges for that effort.