CHEM 595 - Molecular Dynamics and its Applications

★ 3 (fi 6) (either term, 3-0-0) 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. Not open to students with credit in CHEM 495.