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Lecture: Statistical Thermodynamics and Molecular Modelling - Details
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General information

Course number 18821_S17
Semester SoSe 17
Current number of participants 41
Home institute Institut für Thermische Verfahrenstechnik (V-8)
Courses type Lecture in category Teaching
Pre-requisites - Mathematics I-IV
- Basic knowledge in Fluid Mechanics

- Basic knowledge in chemical thermodynamics
Performance record Oral exam
ECTS points 3

Course location / Course dates

unspecified

Comment/Description


- Some lectures will be carried out as computer exercises
- Introduction to Statistical Mechanics
- The ensemble concept
- The classical limit
- Intermolecular potentials, force fields
- Monte Carlo simulations (acceptance rules) (Übungen im Rechnerpool) (exercises in computer pool)
- Molecular Dynamics Simulations (integration of equations of motion, calculating transport properties) (exercises in computer pool)

- Molecular simulation of Phase equilibria (Gibbs Ensemble)

- Methods for the calculation of free energies

Daan Frenkel, Berend Smit: Understanding Molecular Simulation, Academic Press
M. P. Allen, D. J. Tildesley: Computer Simulations of Liquids, Oxford Univ. Press 
A.R. Leach: Molecular Modelling - Principles and Applications, Prentice Hall, N.Y.
D. A. McQuarrie: Statistical Mechanics, University Science Books
T. L. Hill: Statistical Mechanics , Dover Publications 

Admission settings

The course is part of admission "Anmeldung mit Passwort: Statistical Thermodynamics and Molecular Modelling".
The following admission rules apply:
  • Password required.