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 | Login to view Instructor(s) and Location |
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LECTURE B1
(82961) |
15 |
2027-01-04 - 2027-04-09 (TR)
12:30 - 13:50
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