(571f) Beyond  A -> B: Computational Approaches for Education in Reaction Engineering and Kinetics of Complex Systems

Chemical reaction engineering (CRE) is a hallmark of the education of chemical engineers (ChE). It is often cited as a distinguishing feature a ChE compared to other engineers from other disciplines due to its clear marriage of chemistry and engineering. This presentation will focus on cyber-enabled tools that can be easily integrated into the undergraduate curriculum to introduce students to more complex reaction systems governing archetypal chemical processes, where an understanding of reactions well beyond A ® B is essential to guide process design and improvement of both novel and mature technologies. Automated tools for reaction network generation and approaches for automated model building will be discussed. Alternative solution methods for complex reaction systems based on stochastic simulations will be introduced, and software packages that are accessible for undergraduates to carry out kinetic Monte Carlo (kMC) simulations will be outlined. The inclusion of kMC as a core element of a CRE course will be motivated through examples of phenomena that are difficult to capture through analytical rate laws and how intuitive event-based simulations are to students.