U of MN Chem 8561

Announcements:

Please note that class starts at 13:15.

No class on Sept. 16 (GS exec committee), Sept. 23 and 25 (Zurich/Basel), Nov. 9, 11 and 13 (AIChE meeting), and Nov. 20 and 23 (Cologne/Bochum).

Due to conflicts, the lecture scheduled for Wed., Oct. 7 is moved to Tues., Oct. 6 from 6:00-7:00 p.m. in Smith 101J, and the lecture scheduled for Mon., Oct. 12 is moved to Mon., Oct. 12 from 3:30-4:30 p.m. in Kolthoff 487.

Chemistry 8561, Fall Semester, 2009 Thermodynamics, Statistical Mechanics, and Kinetics I 13:15-14:15, Monday, Wednesday, Friday 121 Smith Hall
Instructor: Ilja Siepmann Office: 227 Smith Hall Phone: 4-1844 Email: siepmann@umn.edu Office hours: anytime			Teaching Assistants: Katie Beutel, Hadi Dinpajooh, and Katie Maerzke Office: 487 Kolthoff Hall Phone: 4-7666 Email: beut0013, dinpa001, maerz001 Office hours: Mondays: 9-11 and after 3:15, Tuesdays: after 3
Announcements: Please note that class starts at 13:15. No class on Sept. 16 (GS exec committee), Sept. 23 and 25 (Zurich/Basel), Nov. 9, 11 and 13 (AIChE meeting), and Nov. 20 and 23 (Cologne/Bochum). Due to conflicts, the lecture scheduled for Wed., Oct. 7 is moved to Tues., Oct. 6 from 6:00-7:00 p.m. in Smith 101J, and the lecture scheduled for Mon., Oct. 12 is moved to Mon., Oct. 12 from 3:30-4:30 p.m. in Kolthoff 487.
Syllabus: (pdf, tex) Schedule:
Date		Topic		Reading	Homework	Course Notes (pdf)
W	Sept. 9	Introduction; Three Postulates		1.1-1.5	HW 1: 1.23, 1.28, 1.51, 2.4, 2.8, 2.9 (due 9/18)
F	Sept. 11	Canonical Ensemble		2.1-2.4
M	Sept. 14	Canonical Ensemble (contd.)
W	Sept. 16	No Class (GS Exec Committee)
F	Sept. 18	Grand Canonical and Isobaric-Isothermal Ensembles		3.1, 3.2	HW 2: 2.14, 2.15, 3.3, 3.7, 3.18, 3.22 (due 9/30)	Notes 1
M	Sept. 21	Grand Canonical and Isobaric-Isothermal Ensembles (contd.)
W	Sept. 23	No Class (ETH Zurich seminar)
F	Sept. 25	No Class (U Basel seminar)				Notes 2
M	Sept. 28	Fluctuations and Boltzmann statistics		3.3, 4.1
W	Sept. 30	Fermi-Dirac and Bose-Einstein statistics		4.2	HW 3: 3.9, 3.18, 3.22, 4.1, 4.5, 4.10 (due 10/09)	Notes 3
F	Oct. 2	Ideal Monatomic Gas		5.1-5.3
M	Oct. 5	Ideal Monatomic Gas (contd.)
W	Oct. 7	Ideal Diatomic Gas		6.1-6.3
F	Oct. 9	Ideal Diatomic Gas (contd.)			HW 4 : 5.3, 5.9, 5.13 (due 10/14)	Notes 4
M	Oct. 12	Ideal Polyatomic Gas		8.1-8.4
W	Oct. 14	Classical Statistical Mechanics		7.1-7.3	HW 5: 6.12, 6.15 (20K & 300K), 6.19, 7.8, 8.5, 8.13 (due 10/21)
F	Oct. 16	Chemical Equilibrium		9.1-9.3		Notes 5
M	Oct. 19	Crystals		11.1-11.6
W	Oct. 21	Review
F	Oct. 23	MIDTERM EXAM
M	Oct. 26	Imperfect Gases		12.1-12.3, 12.7
W	Oct. 28	Cell Theory of Liquids		Hill 16	HW 6: 9.2, 9.5, 9.16, 11.9, 11.20 (due 11/04)
F	Oct. 30	Distribution Functions		13.1-13.3
M	Nov. 2	Introduction to Computational Projects
W	Nov. 4	Discussion of Classics I & II		Metropolis, Rosenbluth, Rosenbluth, Teller, Teller, "Equation of state calculations by fast computing machines," J. Chem. Phys. 21, 1087-1092 (1953). [Dylan] Wood and Parker, "Monte Carlo equations of state of molecules interacting via the Lennard-Jones potential. I. A supercritical isotherm at about twice the critical temperture," J. Chem. Phys. 27, 720-733 (1957). [Makenzie]
F	Nov. 6	Monte Carlo Acceptance Rules
M	Nov. 9	No Class (AIChE meeting)
W	Nov. 11	No Class (AIChE meeting)
F	Nov. 13	No Class (AIChE meeting)
M	Nov. 16	Biased Monte Carlo Techniques
W	Nov. 18	Discussion of Classics III & IV		McDonald, *"NpT-ensemble Monte Carlo calculations for binary liquid mixtures,"* Mol. Phys. 23, 41-58 (1972). [Elizabeth] Panagiotopoulos, Quirke, Stapleton, Tildesley, "Phase equilibria by simulation in the Gibbs ensemble. Alternative derivation, generalization and application to mixture and membrane equilibria," Mol. Phys. 63, 527-546 (1988). [Angel]
F	Nov. 20	No Class (U Cologne seminar)
M	Nov. 23	No Class (U Bochum seminar)
W	Nov. 25	MC in Other Ensembles
F	Nov. 27	Holiday
M	Nov. 30	Discussion of Classics V & VI		Alder and Wainwright, "Studies in molecular dynamics. I. General method," J. Chem. Phys. 31, 459-466 (1959). [Charlie] Rahman, "Correlation in the motion of atoms in liquid argon," Phys. Rev. A 136, 405-411 (1964). [Stuart]
W	Dec. 2	Molecular Dynamics Integrators
F	Dec. 4	Discussion of Classics VII & VIII		Verlet, "Computer 'experiments' on classical fluids. I. Thermodynamic properties of Lennard-Jones molecules," Phys. Rev. 159, 98-103 (1967). [Keith] Nose and Klein , "Constant pressure molecular dynamics for molecular systems," Mol. Phys. 50, 1055-1076 (1983). [Zahra]
M	Dec. 7	Calculation of Time-Dependent Properties
W	Dec. 9	Discussion of Classics IX & X		Hansen and Verlet, "Phase transitions of the Lennard-Jones system," Phys. Rev. 184, 151-161 (1969). [???] Frenkel and Ladd, "New Monte Carlo method to compute the free energy of arbitrary solids. Application to the fcc and hcp phases of hard spheres," J. Chem. Phys. 81, 3188-3193 (1984). [Peng]
F	Dec. 11	Advanced Free Energy Methods
M	Dec. 14	Discussion of Classics XI & XII		Jorgensen, "Free energy calculations - A breakthrough for modeling organic chemistry in solution," Acc. Chem. Res. 22, 184-189 (1989). [???] Laio, Rodriguez-Fortea, Gervasio, Ceccarelli, and Parrinello, "Assessing the accuracy of metadynamics," J. Phys. Chem. B 109, 6714-6721 (2005). [???]
W	Dec. 16	Discussion of Classic XIII		Car and Parrinello, "Unified approach for molecular dynamics and density functional theory," Phys. Rev. Lett. 55, 2471-2474 (1985). [???]
F	Dec. 18	FINAL EXAM/PROJECTS (13:30-18:30)