Molecular Modeling and Theory

ChEg 698D

Spring, 2000 MWF 9:35-10:25, DBRT 207

Prof. Edward J. Maginn

Department of Chemical Engineering

University of Notre Dame

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Course Description

This course is intended mainly for graduate students and advanced undergraduates in chemical engineering. It is also appropriate for students with backgrounds in physics, chemistry or other fields that can make use of statistical mechanics, molecular theory and molecular simulation.

The course will be divided into roughly three parts. In the first part, we will cover elementary concepts in statistical mechanics and ensemble theory. In the second part, we will go over basic elements of classical molecular simulations, focusing on energy minimization, molecular dynamics and Monte Carlo methods. In the last part of the class, we will cover concepts from molecular theory. The exact topics covered during this part of the course will depend to some extent on the interests of the class, with mean field theories, transition state theory and integral equation theory being candidates.

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Course Syllabus

Prof. Edward J. Maginn
176 Fitzpatrick Hall
631-5687
ed@nd.edu

Edward Maginn