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Sequential Design of Kinetic Experiments on a Supported Iron Catalyst
Design of Kinetic Experiments for Fischer-Tropsch Synthesis on Supported Fe Catalysts Brian Critchfield Uchenna Paul Prof. Calvin Bartholomew Prof. Dennis Tolley Introduction Langmuir-Hinshelwood models derived from mechanisms are generally found to fit rate data well for a number of catalytic reactions, e.g., for Fischer-Tropsch synthesis: This model is nonlinear and, as a result, there is typically a high correlation between kinetic parameters. Challenges in Collecting/Fitting Rate Data Collecting enough data to regress the model parameters can be time consuming. Without an appropriate experimental plan, parameter estimates may be poor; parameters may be highly correlated. Due to the nonlinear nature of the model, the best experimental design is not apparent. Sequential/D-optimal Experimental Design Can Be Very Helpful D-Optimal Design DOD a form of response surface design – using optimization methods Other forms include: A-Optimal, E-Optimal, G-Optimal, and V-Optimal . a proven tool for obtaining the most precise estimates of model parameters in the least number of experiments. enables selection of conditions that minimize the overall variances of the estimated parameters by spreading out design variables over available variable space. reduces the volume of the confidence region for estimated parameters. substantially reduces correlation among parameters. How Does DOD Work? A rate function is specified, yi f xi,q where xi are the set of design parameter inputs and q is the set of kinetic coefficients. Calculus and matrix algebra are used to maximize the following determinant: where F is the Jacobian matrix and F T is the transpose of the Jacobian matrix, where ….. The Jacobian the Jacobian of the rate function rFT is: where fN,p is the set of partial derivatives of rFT with respect to the pth parameter at the Nth set of experimental conditions; the N+1 set is the new experimental conditions. For example, f1,1 ?rFT /?A where A the preexponential fac
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