Introducing Quantum Chemistry in Chemical Engineering Curriculum

Abstract

Due to the wide and the ever-increasing strategic applications of quantum chemistry in chemical industries, it is important to introduce chemical engineering students to illustrative case studies that deploy molecular modeling in the design of reactors and derivation of thermochemical functions. Herein, we demonstrate how quantum chemical calculations can be implemented within a unit on the chemical reaction engineering to obtain properties that are typically measured in the laboratory classes, namely, reaction rate constants, fractional conversion of reactants, and residence time. A rigorous coupling between quantum chemistry and chemical reaction engineering is expected to encourage students to appreciate the accuracy and the practicality of molecular calculations in process modeling and design of novel materials.