Writing computer code to process data or model reactions is important to the work of many professional chemists, but remains less common in many undergraduate curricula. In this project, chemistry and biochemistry majors learned the Python programming language and the principles of object-oriented programming. Students completed a series of iterative steps to build a kinetic Monte Carlo simulation that solves an n-state master equation. Simulation parameters could then be adjusted to match experimental data and determine exchange rates in a time-resolved 2D-IR experiment. This independent project advanced the coding and reasoning skills of the students while teaching the principles of chemical kinetics.

Development of a kinetic Monte Carlo master equation simulation using object-oriented Python: An undergraduate project

251st National Meeting (2016)

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