Molecular Modeling as a Self-taught-component of a Conventional Undergraduate Chemical-Reaction-Engineering Course

Authors

  • Erhard Rothe Wayne State University, Detroit MI, 48202
  • William Zygmunt Wayne State University, Detroit MI, 48202

Abstract

We inserted a self-taught molecular modeling project into an otherwise conventional undergraduate chemical-reaction-engineering course. Our objectives were that students should (a) learn with minimal instructor intervention, (b) gain an appreciation for the relationship between molecular structure and, first, macroscopic state functions in chemical thermodynamics, and then rate constants and activation energies in kinetics, and (c) retain a longer term memory of that self-taught material than is likely with textbook material. This worked successfully. We found that both the students, and an instructor that is totally inexperienced in molecular modeling, can learn enough within a few hours to do simple kinetics problems.

Author Biographies

Erhard Rothe, Wayne State University, Detroit MI, 48202

Erhard Rothe retired in May 2015 as Professor from the Chemical Engineering and Materials Science Department at Wayne State University after serving since 1969. He has 205 publications that have been cited 3900 times. These have been mainly in molecular-beam studies of collisions, laser diagnostics of combustion, and laser interactions with materials.

William Zygmunt, Wayne State University, Detroit MI, 48202

William Zygmunt graduated from the Chemical Engineering and Materials Science Department at Wayne State University in 2015 and will be a graduate student at the University of Michigan in the Fall of 2015. He has carried through several undergraduate projects with Professor Jeffrey Potoff in the field of molecular dynamics and simulation.

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Published

2016-04-29

Issue

Vol. 50 No. 2 (2016): Spring 2016

Section

Manuscripts