Journal article
Introducing quantum chemistry in chemical engineering curriculum
Journal of Chemical Education, Vol.95(9), pp.1562-1571
2018
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.
Details
- Title
- Introducing quantum chemistry in chemical engineering curriculum
- Authors/Creators
- M. Altarawneh (Author/Creator) - Murdoch UniversityB.Z. Dlugogorski (Author/Creator) - Murdoch University
- Publication Details
- Journal of Chemical Education, Vol.95(9), pp.1562-1571
- Publisher
- American Chemical Society, Division of Chemical Education
- Identifiers
- 991005540118007891
- Copyright
- © 2018 American Chemical Society and Division of Chemical Education, Inc.
- Murdoch Affiliation
- School of Engineering and Information Technology
- Language
- English
- Resource Type
- Journal article
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- Citation topics
- 2 Chemistry
- 2.15 Physical Chemistry
- 2.15.3 Quantum Chemistry
- Web Of Science research areas
- Chemistry, Multidisciplinary
- Education, Scientific Disciplines
- ESI research areas
- Chemistry