Incorporating Computational Chemistry into the Chemical Engineering Curriculum

Abstract

A graduate-level computational chemistry course was designed and developed and carried out in the Department of Chemical Engineering at Worcester Polytechnic Institute in the Fall of 2005. The thrust of the course was a reaction assignment that led students through a series of steps, beginning with energetic predictions based upon fundamental principles in quantum mechanics, and ending with the development of rate expressions calculated from transition state theory with barrier heights extracted from high-level ab initio-based potential energy surfaces. Student examples are provided along with a detailed description of the course methodology.