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Application of Computational Tools to Enhance Understanding of Chemical Kinetics, Mechanisms, and Reactors: Examples in Air Pollutant Formation and Control

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2017 Pacific Southwest Section Meeting


Tempe, Arizona

Publication Date

April 20, 2017

Start Date

April 20, 2017

End Date

April 22, 2017

Conference Session

Technical Session 4b

Tagged Topic

Pacific Southwest Section

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Paper Authors


Jean M. Andino P.E. Arizona State University

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Jean M. Andino is a faculty member in Chemical Engineering and Civil, Environmental, and Sustainable Engineering at Arizona State University (ASU). She earned a Bachelor’s degree in Engineering Sciences at Harvard University and a PhD in Chemical Engineering from the California Institute of Technology. Prior to being recruited to ASU, she was on the Environmental Engineering Sciences faculty at the University of Florida, and also worked for 2 years at Ford Motor Company in both their Chemistry and Chemical Engineering departments. Prof. Andino is a 2012-13 Fulbright US Scholar in Renewable Energy (for work in the Republic of Panamá) and past National Science Foundation CAREER awardee. She is also a registered Professional Engineer that volunteers with the National Council of Examiners in Engineering and Surveying.

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Thonya Otsengue

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Title: Application of Computational Tools to Enhance Understanding of Chemical Kinetics, Mechanisms, and Reactors: Examples in Air Pollutant Formation and Control Environmental and chemical engineering students are introduced to topics in chemical kinetics, mechanisms, and reactors in many of their fundamental engineering classes. The use of example problems that enable students to better understand product formation from multi-step reactions, as well as how the choice of a reactor (e.g. a batch versus a flowing reactor) influences the predicted product yields are important. Computational tools are useful in enabling the evaluation of multiple scenarios and complicated, multi-reaction systems.

This paper utilizes air quality engineering examples to enable exploration of the effects that varying parameters have on air pollutant formation and control. The influences of initial NOX and gas-phase hydrocarbon concentrations on ozone formation are explored. Simplified chemical kinetic mechanisms, rate constants, and rate expressions are presented and modeled using the Polymath numerical computational package. Corresponding Matlab inputs are also illustrated. The example that is presented enables faculty to reinforce mathematical principles (e.g. solving differential equations), chemical rates/rate constants/reaction orders, and fundamental reactor concepts of mole balances, conversion, and yield. Moreover, the systems that are discussed enable a broader discussion of air pollutant formation and control. These are areas that students may easily relate to in their everyday lives. Methods by which the tools can be employed in alternative scenarios are also discussed.

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