CheKiPEUQ Intro 2: Harnessing Uncertainties from Data Sets, Bayesian Design of Experiments in Chemical Kinetics
Abstract
When choosing experimental conditions, Bayesian statistical tools can predict the experimental choices which will yield the highest information gain. Experimental choices could be temperature, pressure, reaction time, number of measurements, reactor volume, etc.. Three example analyses are presented here, each using the software Chemical Kinetics Parameter Estimation and Uncertainty Quantification (CheKiPEUQ). Information gain is a measure of reduction of uncertainty in a model’s parameters. The three chemical system examples presented each illustrate Bayesian Design of Experiments using information gain. In the first chemical example, temperature selection impacts the information gain for the free energy of reaction in a two-component equilibrium reaction. In the second example, temperature and pressure are explored for a competitive adsorption Langmuir replacement reaction system. The third example is a catalytic membrane reactor which is a culmination of the previous examples. The catalytic membrane reactor has a complex and nonlinear response in the observables which is solved by numerical evaluation. In the three examples, the experimental conditions are treated as design variables for maximizing information gain.
Published in
ChemCatChem - Chemistry Europe
Citation
Walker, Eric A., Kishore Ravisankar, and Aditya Savara. “CheKiPEUQ Intro 2: Harnessing Uncertainties from Data Sets, Bayesian Design of Experiments in Chemical Kinetics.” ChemCatChem 12.21 (2020): 5401-5410. Special Collection: Data Science in Catalysis.