O-M-Seg-3 Error Analysis in Semi-Empirical Methods for Microkinetic Modeling

Monday, June 3, 2013: 10:20 AM
Segell (Galt House Hotel)
Jonathan E. Sutton and Dionisios G. Vlachos, University of Delaware, USA.
Microkinetic modeling is now frequently used to understand complex reaction mechanisms. Very large models may be parameterized with minimal computational effort by using semi-empirical methods. We examine the errors inherent to several semi-empirical methods as well as their impact on model results.

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