April 20, 2017
April 20, 2017
April 22, 2017
Pacific Southwest Section
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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