Eastern States Section of the Combustion Institute Plenary Lecture

At the 2013 Eastern States Section of the Combustion Institute Fall Technical Meeting Dr. West gave one of the invited plenary lectures, titled “Building detailed kinetic models of combustion chemistry.” (Presentation date: October 15, 2013.)


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Over the last few decades, detailed kinetic models have become integral to combustion research. Comprehensive descriptions of intermediate species and reaction pathways enable predictions of combustion properties such as ignition delays, flame speeds, and pollutant concentrations, at arbitrary conditions (temperature, pressure, composition) that may be important for engine design but hard to reach experimentally. With the proliferation of possible biofuel candidates, which are time-consuming and costly to develop, the predictive nature of these models becomes vital.

Detailed kinetic models contain thousands of intermediate species, connected by tens of thousands of elementary chemical reactions. Building such models for novel fuels poses formidable challenges.

I will review historical contexts for detailed kinetic models, discuss recent trends such as the renewed focus on small-molecule chemistry, and explain current methods to generate these models automatically, specifically focusing on open-source Reaction Mechanism Generator (RMG) software.

RMG stemmed from attempts to automate what researchers were already doing by hand, namely proposing reactions by analogy and estimating rates using rate rules, only with increased speed and rigor. However, continual advance of ab initio methods and high-performance computing heralds a paradigm shift, away from empirically-based rules, towards theory-based first-principles calculations. I will describe our progress in this direction.

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