Prior to the advent of modern computing power, the numerical integration of coupled differential rate equations required for analyzing the kinetics of complex reaction mechanisms required custom software that was not generally available outside of research groups that focused on chemical kinetics. As a result, the optimization of kinetic parameters in such complex reactions has become something of a lost art outside specialized research groups, and is typically taught in only the most cursory fashion. Computational capabilities have reached the point that general-purpose and generally-available software packages such as MathematicaTM can perform the calculations necessary on modest personal computers. Examples of teaching chemical kinetics, with an emphasis on modern data-fitting techniques, will be provided. An example experimental system will also be discussed that allows students to generate simulated data under a wide range of experimental conditions. The students design experiments to address real research questions, simulate those experiments, analyze the resulting simulated data, and interpret the results in terms of the research questions.Sample simulated data from a photophysics case study. Top: simulated induced absorbance data and optimized fit. Bottom: residuals, demonstrating the remarkable quality of fit, despite that the model is a mixed first/second order decay, which is not solvable analytically, and the data and model both include convolution of the signal with an instrument function that represents the limited time resolution of the experimental apparatus.

Mathematica<sup>TM</sup>-enabled virtual experiments and data analysis for upper-level chemical kinetics classes

246th National Meeting (2013)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.

MathematicaTM-enabled virtual experiments and data analysis for upper-level chemical kinetics classes

Mathematica^TM-enabled virtual experiments and data analysis for upper-level chemical kinetics classes