367986 Virtual Kinetics Laboratory for Quantitative Model-Based Discrimination of Reaction Mechanisms

Monday, November 17, 2014
Galleria Exhibit Hall (Hilton Atlanta)
Alex Kalos, Process Optimization, Engineering Sciences, The Dow Chemical Company, Freeport, TX

The Virtual Kinetics Laboratory (VKL) provides a framework for the automated generation of rate laws, based on proposed reaction mechanism alternatives, and the subsequent automated formulation and numerical solution of the mathematical equations of these rate laws.  Subsequently, simulations are performed within a model-based experimental design approach and this can aid to identify the best set of experiments that would yield data that can be used to discriminate between alternative mechanisms.  Once the experimental data is collected, VKL can then be used to do parameter estimation in order to derive the rate constants for the various proposed mechanisms.  Previous work relied largely on visualization techniques in order to discern between alternative mechanisms.  The current work extends the framework, utilizing model-based discrimination techniques including sensitivity and error analyses for the quantitative evaluation of alternative mechanisms.

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