LAPSE:2019.0971
Conference Presentation
LAPSE:2019.0971
Illustrating Molecular-Level Phenomena and Molecular Simulation Techniques with Commonly Used Software
August 24, 2019
While topics in the chemical engineering curriculum generally involve the macroscale, e.g., focusing on process design and optimizations, many of the grand challenges facing chemical engineers today involve molecular level chemistry. Having an appreciation for molecular-level phenomena will better prepare chemical engineers to handle problems in energy, water, food, catalysis, advanced materials, and other fields. In this presentation, we discuss homework/project problems that we have developed for use in the Material and Energy Balances, Separations, Kinetics, and Thermodynamics courses that explore molecular level phenomena and molecular-level simulation approaches. Specifically, these problems focus on intermolecular interactions, connections between molecular configurations and macroscopic observables, how molecular level properties control material performance, and simulation strategies that enable exploration of the molecular level. An aim of the assignments is to demonstrate simulation strategies using familiar software, e.g., internet browsers, Microsoft Excel, and MATLAB, in order to remove the complexity associated with learning how to use software and programming and instead focus on strengthening students’ conceptual understandings of molecular-level chemical engineering and their abilities to connect molecular-level phenomena with observable properties.
Keywords
Chemical Reaction Engineering, Intermolecular Forces, Matlab, Microsoft Excel, Molecular simulations, Molecular-level phenomena, Monte Carlo, Python, Quantum Simulations, WebMO
Subject
Suggested Citation
Getman R. Illustrating Molecular-Level Phenomena and Molecular Simulation Techniques with Commonly Used Software. (2019). LAPSE:2019.0971
Author Affiliations
Getman R: Clemson University [ORCID]
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Conference Title
CACHE 50th Future of Cyber Assisted Chemical Engineering Education
Conference Place
Breckenridge, CO
Year
2019
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Aug 24, 2019
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License
CC BY-NC-SA 4.0
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https://psecommunity.org/LAPSE:2019.0971
 
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rbgetman