CHEM 371 - Energetics of Chemical Reactions

3 units (fi 6)(FIRST, 3-0-3)

A study of the implications of the laws of thermodynamics for transformations of matter including phase changes, chemical reactions, and biological processes. Topics include: thermochemistry; entropy change and spontaneity of processes; activity and chemical potential; chemical and phase equilibria; properties of solutions; simple one- and two-component phase diagrams. The conceptual development of thermodynamic principles from both macroscopic and molecular levels, and the application of these principles to systems of interest to chemists, biochemists, and engineers will be emphasized. Note: This course may not be taken for credit if credit has already been received in CHEM 271. Prerequisites: CHEM 102 or 105; MATH 101 or 115 or 136 or 146 or 156. Engineering students who take this course will receive 4.5 units.

CHEM 495 - Molecular Dynamics and its Applications

3 units (fi 6)(EITHER, 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. Prerequisite: CHEM 282 and CHEM 371; or consent of the instructor.

CHEM 595 - Molecular Dynamics and its Applications

3 units (fi 6)(EITHER, 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.