TY - JOUR
T1 - Introducing Quantum Chemistry in Chemical Engineering Curriculum
AU - Altarawneh, Mohammednoor
AU - Dlugogorski, Bogdan Z.
N1 - Funding Information:
This work has been supported by computational-time grants from the Pawsey Supercomputing Centre in Perth and the National Computational Infrastructure (NCI) in Canberra.
Publisher Copyright:
© 2018 American Chemical Society and Division of Chemical Education, Inc.
PY - 2018/9/11
Y1 - 2018/9/11
N2 - 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.
AB - 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.
KW - Chemical Engineering
KW - Graduate Education/Research
KW - Physical Chemistry
KW - Upper-Division Undergraduate
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U2 - 10.1021/acs.jchemed.8b00422
DO - 10.1021/acs.jchemed.8b00422
M3 - Article
AN - SCOPUS:85053197309
SN - 0021-9584
VL - 95
SP - 1562
EP - 1571
JO - Journal of Chemical Education
JF - Journal of Chemical Education
IS - 9
ER -