Theory and Modeling

The CRF Combustion Chemistry Program studies the fundamental chemistry of combustion using a wide variety of theoretical methods including high-level quantum chemistry, transition state theory, master equation, and trajectory calculations. One goal of this work is to develop and validate theoretical strategies for obtaining quantitative rate coefficients for elementary reactions and for elucidating reaction mechanisms. An accurate and complete first principles theoretical description is the goal for small to moderate sized systems, and more approximate methods are being developed for larger and more complex systems. This program benefits considerably from interactions with experimentalists at the CRF and elsewhere who provide data with which to test the theoretical methods. In turn, theoretical insights gained using the validated methods are useful for interpreting data obtained under less straightforward experimental conditions. The resulting combined theoretical/experimental rate coefficients are more accurate and obtained over a broader range of environmental conditions that would be obtained via theory or experiment alone.