The fundamentals of statistical mechanics are covered to set up the theoretical framework for Molecular Dynamics (MD) simulation. The basic components of MD simulation are discussed in detail, followed by a brief foray into Monte Carlo simulation. A variety of applications are presented, including the study of structural properties of liquids, the calculation of diffusion coefficients for a solute in a solvent, and the calculation of reaction rate constants. A brief overview of methods for incorporating quantum effects into MD simulations is given. Computational exercises will be assigned to exemplify various topics encountered in the lectures. Prerequisite: CHEM 282 and CHEM 371; or consent of the instructor.
| Section | Capacity | Class times | Instructor(s) |
|---|---|---|---|
|
LECTURE B1
(18442) |
5 |
2024-01-08 - 2024-04-12 (TR)
12:30 - 13:50
CAB 281
|
Primary Instructor: Gabriel Hanna
|