Chemistry 544 Introduction to Statistical Mechanics

Syllabus Fall 2013 Instructor: Zaida (Zan) Luthey-Schulten

I. Review of Classical Thermodynamics, Probability Theory, Classical Mechanics (Callen,

Notes, McQuarrie) Make-up classes in weeks Sept.2, 9, 23

1. Max Entropy Postulates - Principles of Classical Equilibrium Thermodynamics

2. Conditions of Equilibrium, Formal Relationships, Simple Systems (vd Gas, Rubber Band)
3. Other Thermodynamic Potentials from Alternate Formulations and Legendre Transformations
4. Stability of Thermodynamic Systems Response Functions and Simple Phase Transitions
5. Review of Probability Theory Central Limit Theorem, Probability Densities
6. Review of Newtonian, Lagrangian, and Hamiltonian equations of motion, MB distributions

Hour Exam 1 October 2, 2012

II. Principles and Applications of Equilibrium Statistical Mechanics (Notes, McQuarrie, Pathria,
Widom)

7. Microcanonical Ensembles (E,V,N ) Counting of States, Density of States

8. Canonical Ensembles (T,V,N) Partition Functions/Probabilities for Ideal Gases & Solids,
Applications to Chemical Equilibrium, Theory of Fluctuations
9. Classical Statistical Mechanics Formulation, Equipartition and Virial Theorems, Liouville Equation
10. Grand Canonical Ensemble, Quantum Statistics and Quantum (FE & BE) Ideal Gases, Density
Matrix
11. Non-ideal gases and virial expansion
12. Statistical Thermodynamics of Liquids and Biopolymers Radial Distribution Function and
Potentials of Mean Force, Debye-Hueckel Theory
13. Numerical Statistical Mechanics Techniques Monte Carlo and Molecular Dynamics Simulations,
Multiple Histogramming Techniques
14. Statistical Mechanical Theory of Phase Transitions Ising Model

Hour Exam 2 - November 22, 2012

III. Introduction to Non-Equilibrium Statistical Mechanics (Notes, Chandler, McQuarrie)

15. Theory of Brownian Motion Langevin and Fokker Planck Equations, Fluctuation-
Dissipation Theorem
16. Time-Correlation Functions
17. Chemical Master Equation Reaction-Diffusion Master Equations

Recommended Textbooks: Thermodynamics by H. Callen, Statistical Mechanics by D.

McQuarrie, Introduction to Modern Statistical Mechanics D. Chandler, Statistical Mechanics
by R. K. Pathria, Statistical Mechanics: Concise Introduction for Chemists by B. Widom

Weekly HW: Solutions, Notes Handouts on class website