Lab Component

Computational Chemistry and Molecular Simulations

Learn to use widely used computer programs to study the properties of polymers, small molecules, and biological structures.

About the Course

The course will provide fundamental descriptions of computational chemistry and molecular dynamics and provide hands-on exercises using widely-used computer programs. The following topics will be covered:

  • Introduction to the fundamentals of computational chemistry and molecular simulations
  • Density functional theory
  • Semiempirical methods
  • Molecular dynamics and Monte Carlo simulations
  • Molecular simulations

This course has a cap of 20 students.

What You Will Learn

  • Determine the geometry of small and large molecules
  • Study hydrogen bonding and other interactions in a variety of molecular systems
  • Investigate sorption and diffusion of small molecules in polymer membranes
  • Determine the physical and mechanical properties of polymers and other materials
  • Determine solution properties including ionic liquids
  • Study the conformation of biological molecules

Who Should Attend

The course is suitable for those who have at least a BS degree in chemistry, biology, or chemical/materials engineering and have taken at least a freshman course in chemistry and materials science.

Course Outline

  • Day 1

    Sunday Afternoon, July 28 (Fried)

    Introduction to the course

    Quantum chemistry

    Ab initio methods

    Basis sets

  • Day 2

    Monday, July 29 (Fried)

    Energy calculations

    Vibrational analysis

    Electron correlation methods

    Introduction to GaussView/Gaussian

    Exercises using Gaussian

  • Day 3

    Tuesday, July 30 (Fried)

    Density functional methods

    Semiempirical methods

    Advanced exercises using Gaussian

    Introduction to molecular mechanics and molecular dynamics

  • Day 4

    Wednesday, July 31 (Jaeger)

    Atomistic force fields

    United-atom and coarse graining methods

    Monte Carlo simulations

    Temperature and pressure control

    Ensembles

    Introduction to Materials Studio

    Exercises in Materials Studio

  • Day 5

    Thursday Morning, August 1 (Jaeger)

    Advanced Exercises using Materials Studio

Dates, Locations, and Prices

About the Instructor(s)

Joel R. Fried

Professor and Chair, University of Louisville

Dr. Joel Fried is Professor and Chair, Chemical Engineering, University of Louisville. He is the author of Polymer Science and Technology, 3rd edition, 2014, Prentice Hall.

Vance Jaeger

Assistant Professor, University of Louisville

Dr. Vance Jaeger is Assistant Professor of Chemical Engineering at the University of Louisville. His research has been featured in several high-impact journals including JACS, Angewandte Chemie, Biophysical Journal, and Applied Catalysis B. He is the instructor of courses in computer applications, computational chemistry, molecular simulation, and engineering design.