Identifying and resolving discrepancies in kinetic models of hydrocarbon combustion.

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1403171WestKinetic modeling of combustion chemistry has made significant progress. Dozens of recent models, which describe tens of thousands of reactions between thousands of intermediate species, are capable of explaining complicated combustion phenomena, allowing increasingly accurate engine simulations. However, these ever-proliferating published models are rarely compared with each other due to a lack of tools. A web-based teaching laboratory suitable for undergraduate chemical engineers will be developed, to introduce combustion science to a wider audience. As part of a summer Research Experiences for Teachers (RET) program a high school STEM teacher will help develop a web-lab for high schools and bring these ideas into the classroom. Several undergraduate and graduate students will gain research experience and training. Efforts will be made to recruit students of under-represented groups to fill these positions. The results will be presented at conferences, published in journals, and included in an interactive web-database.This project develops tools to help identify of chemical species in a kinetic model that facilitate comparison of models. The tools will be built upon the open-source Reaction Mechanism Generator (RMG) software. A web-based user interface will make it easy for users to import models to the database, and provide instant reward for doing so (the ability to check the model, fill in gaps, and merge with other models). The proposed work will massively reduce the barriers to converting detailed kinetic models into a machine-readable format with unambiguous and consistent species definitions. This will enable: (1) comparison between models, leading to more replicable science, (2) error identification, leading to higher quality data, (3) better rate estimates and a broader impact for mechanism generation software, and (4) wider use of process informatics tools. The unified database of all previous kinetic models will greatly assist progress in combustion modeling.