Chemistry 8562, Spring Semester, 2008

Thermodynamics, Statistical Mechanics, and Kinetics II

13:25-14:15, Monday, Wednesday, Friday

111 Smith Hall

Instructor:

Ilja Siepmann

  • Office: 227 Smith Hall
  • Phone: 4-1844
  • Email: siepmann@umn.edu
  • Office hours: anytime

 

Announcements:

Link to Critique hints

 

Syllabus: (2007 pdf)

Computational Project Descriptions:

 

Schedule:
Date Topic
M March 24 History of Molecular Simulation
W March 26 Introduction to Computational Projects
F March 28 Discussion of Classic Papers:
N. Metropolis, A.W. Rosenbluth, M.N. Rosenbluth, A.H. Teller, and E. Teller,
'Equation of state calculations by fast computing machines',
J. Chem. Phys. 21, 1087-1092 (1953).
Danny

W.W. Wood and F.R. Parker,
'Monte Carlo equations of state of molecules interacting via the Lennard-Jones potential. I. A supercritical isotherm at about twice the critical temperature',
J. Chem. Phys. 27, 720-733 (1957).
Erich
Schedule first project discussion this week (March 31-April 4)
M

March 31

Derivation of Monte Carlo Acceptance Rules
W April 2 Discussion of Classic Papers:
I.R. McDonald,
'NpT-ensemble Monte Carlo calculations for binary liquid mixtures',
Mol. Phys. 23, 41-58 (1972).
Hannah

D.J. Adams,
'Grand canonical ensemble Monte Carlo for a Lennard-Jones fluid',
Mol. Phys. 29, 307-311 (1974).
Dan
F April 4

Discussion of Classis Papers and Derivation of Monte Carlo Acceptance Rules:
A.Z. Panagiotopoulos, N. Quirke, M. Stapleton, and D.J. Tildesley,
'Phase equilibria by simulation in the Gibbs ensemble. Alternative derivation, generalization and application to mixture and membrane equlibria',
Mol. Phys. 63, 527-546 (1988).
Luke
M April 7 Advanced Monte Carlo Methods
W April 9

Discussion of Classic Papers:
B.J. Alder and T.E. Wainwright,
'Studies in molecular dynamics. I. General method',
J. Chem. Phys. 31, 459-466 (1959).
Hugh

A. Rahman,
'Correlation in the motion of atoms in liquid argon',
Phys. Rev. 136, A405-A411 (1964).
Nina
F April 11

Molecular Dynamics Integrators

Schedule second project discussion this week (April 14-18)
M

April 14

Discussion of Classic Papers:
S. Nosé and M.L. Klein,
'Constant pressure molecular dynamics for molecular systems',
Mol. Phys. 50, 1055-1076 (1983).
Brian

R. Car and M. Parrinello,
'Unified approach for molecular dynamics and density functional theory ',
Phys. Rev. Lett. 55, 2471-2474 (1985).
Mehmed
W April 16

Computation of Time-Dependent Properties
F April 18

Discussion of Classic Papers:
L. Verlet,
'Computer "experiments'' on classical fluids. I. Thermodynamic properties of Lennard-Jones molecules',
Phys. Rev. 159, 98-103 (1967).
Anne

J.-P. Hansen and L. Verlet,
'Phase transitions of the Lennard-Jones system',
Phys. Rev. 184, 151-161 (1969).
Jon
Schedule third project discussion this week (April 21-25)
M

April 21

Computation of Chemical Potentials
W April 23

Discussion of Classic Papers:
D. Frenkel and A.J.C. 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).
Bo

W.L. Jorgensen,
'Free energy calculations - A breakthrough for modeling organic chemistry in solution',
Acc. Chem. Res. 22, 184-189 (1989).
Jaebeom
F April 25

Advanced Free Energy Methods
M April 28

Project Presentation

W April 30

Project Presentation

F May 2

Project Presentation

M May 5

Project Presentation

W May 7

Project Presentation

F May 9

Due Date for Critique of Recent Paper
No Class: Graduate School Commencement

Schedule for Final Presentations:
Monday
April 28
Bo, Brian
Crystal Growth and Fractals
Wednesday
April 30
Luke, Dan, Mehmed
MM/MM Simulations of Ion Hydration
Friday
May 2
Nina, Erich, Hugh
Vapor-Liquid Equilibria of Lennard-Jonesium
Monday
May 5
Anne, Jon, Danny
Molecular Dynamics Simulations for Gases in Nanotubes
Wednesday
May 7
Hannah, Jaebeom
Second Virial Coefficient via Path Integrals
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