Virtual undergraduate chemical engineering labs based on density functional theory calculations

Abstract

Offering virtual laboratories to chemical engineering students is likely to extend beyond the COVID-19 era. Thus, there is a need to develop more simulation-based tasks in a wide blend of subjects, spanning thermodynamics, chemical reactions, and unit operations. Molecular and material modeling based on density functional theory (DFT) calculations provides limitless opportunities to train students on how to obtain thermokinetic values that are typically measured experimentally. Through a series of illustrative cases, this contribution provides detailed procedures pertinent to calculating reaction rate constants, standard enthalpies of reactions, redox potentials, equilibrium reaction constants, and surface-assisted mechanisms. We hope that DFT-operated virtual labs will assist students in attaining learning outcomes and promote their self-learning in the above-mentioned subjects. From a broader prospective, the presented case studies are expected to encourage students to appreciate the practical applications of DFT, not only in the academic but also in the industrial domains.