Incorporating Molecular Modeling Into the Chemical Engineering Curriculum

Authors

  • Robert M. Baldwin Colorado School of Mines
  • James F. Ely Colorado School of Mines
  • J. Douglas Way Colorado School of Mines
  • Stephen R. Daniel Colorado School of Mines

Abstract

At the Colorado School of Mines, molecular modeling and simulation techniques are being incorporated into the curriculum beginning with the first courses in organic and physical chemistry and continuing through several of the mainstream ChE courses. A required capstone course in molecular simulation theory and methods has recently been added that presents a comprehensive overview of the use of simulation techniques, including estimation of thermochemical and reaction rate data, sorption equilibria and diffusion rates, and prediction of transport properties.  This paper details efforts with respect to incorporation of molecular simulation in the chemistry and ChE course sequences at CSM. Examples of some of the computational exercises are presented and discussed.

Author Biographies

Robert M. Baldwin, Colorado School of Mines

Robert M. Baldwin is Professor and Head of the Chemical Engineering and Petroleum Refining Department. He received his BS and MS degrees from Iowa State University and his PhD from the Colorado School of Mines. His research interests include membrane separations, computational chemistry, fuels science, and catalysis.

James F. Ely, Colorado School of Mines

James F. Ely is Professor of Chemical Engineering and Petroleum Refining at the Colorado School of Mines. He received his BS from Butler University and his PhD from Indiana University. His research interests include molecular simulation and thermodynamics.

J. Douglas Way, Colorado School of Mines

J. Douglas Way is Associate Professor of Chemical Engineering and Petroleum Refining at the Colorado School of Mines. He received his BS, MS, and PhD degrees from the University of Colorado at Boulder. His research interests include novel separation processes, membrane technology, molecular simulation, and computational chemistry.

Stephen R. Daniel, Colorado School of Mines

Stephen R. Daniel is Professor and Head of the Department of Chemistry and Geochemistry at Colorado School of Mines. He received his BS, MS, and PhD degrees in interdisciplinary chemistry/chemical engineering programs at the Colorado School of Mines. He teaches courses in organic chemistry, inorganic chemistry, and analytical chemistry at both undergraduate and graduate levels.

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Published

2000-04-01

Issue

Vol. 34 No. 2 (2000): Spring 2000

Section

Manuscripts