Master’s studies

Syllabus for Statistical Thermodynamics: Theory and Simulation Methods

Statistisk termodynamik - teori och simuleringsmetoder

  • 10 credits
  • Course code: 1KB362
  • Education cycle: Second cycle
  • Main field(s) of study and in-depth level: Chemistry A1F, Physics A1F
  • Grading system: Fail (U), 3, 4, 5.
  • Established: 2014-03-13
  • Established by: The Faculty Board of Science and Technology
  • Applies from: week 30, 2014
  • Entry requirements: 120 credits with 90 credits in chemistry or physics including Principles of Thermodynamics and Chemical Bonding and Computational Chemistry. Several Variable Calculus is recommended.
  • Responsible department: Department of Chemistry - Ångström Laboratory

Learning outcomes

After passing this course the student should be able to:

  • discuss the physical interpretation and justify the use of different ensembles and superpositions as well as calculate thermodynamic properties in model systems
  • justify and interpret interaction potentials as well as calculate thermodynamic properties using corresponding configuration integrals for different model systems
  • analyse and apply partition function theory on fluids
  • analyse problems concerning adsorption and phase equilibria with the help of grid-based models and carry out calculations with the help of corresponding theories.
  • evaluate and analyse the usefulness and limitations in both models and simulations methods
  • anlayse chemically relevant problems with respect to the use of different simulation tools suchas periodic boundary conditions, parallel computation and random number generation.
  • describe and analyse different simulations methods and apply these to the modelling of dynamics and structure of molecules, liquids and solids as well as present the results in a report appropriate to the level of the course
  • search, compile and present information on the basis on a question related to the course content

Content

Boltzmann statistics. Ensembles. Classical statistical thermodynamics. Partition functions. Virial expansions. Debye-Hückel theory for electrolytes. Grid-based models for liquids. The Bragg-William approximation. Molecular dynamics. Monte Carlo simulations. Brownian dynamics. Lagrangian and Hamiltonian functions. Extended Lagrangian methods. Simulations in different ensembles. Forcefields for molecules, liquids and solids. Many-body and polarisation models. Superpositios and free energy. Simulations in the bulk of surfaces, polymers and colloids.

Instruction

Lectures, tutorials, seminars, project and laboratory exercises.

Assessment

Written examination and the end of the course (6 HE credits), laboratory exercises (1 HE credit) and oral and written presentation of project (3 HE credits). The final grade represents and weighed sum of the results from the theory examination, project and laboratory exercises.

Other directives

The course cannot be counted towards a degree together with 1KB354 Statistical Thermodynamics or 1KB359 Molecular Modelling and Simulation.

Reading list

The reading list is missing. For further information, please contact the responsible department.