Syllabus for Statistical Thermodynamics: Theory and Simulation Methods

Statistisk termodynamik - teori och simuleringsmetoder


  • 15 credits
  • Course code: 1KB363
  • Education cycle: Second cycle
  • Main field(s) of study and in-depth level: Chemistry A1F, Physics A1F

    Explanation of codes

    The code indicates the education cycle and in-depth level of the course in relation to other courses within the same main field of study according to the requirements for general degrees:

    First cycle

    • G1N: has only upper-secondary level entry requirements
    • G1F: has less than 60 credits in first-cycle course/s as entry requirements
    • G1E: contains specially designed degree project for Higher Education Diploma
    • G2F: has at least 60 credits in first-cycle course/s as entry requirements
    • G2E: has at least 60 credits in first-cycle course/s as entry requirements, contains degree project for Bachelor of Arts/Bachelor of Science
    • GXX: in-depth level of the course cannot be classified

    Second cycle

    • A1N: has only first-cycle course/s as entry requirements
    • A1F: has second-cycle course/s as entry requirements
    • A1E: contains degree project for Master of Arts/Master of Science (60 credits)
    • A2E: contains degree project for Master of Arts/Master of Science (120 credits)
    • AXX: in-depth level of the course cannot be classified

  • Grading system: Fail (U), Pass (3), Pass with credit (4), Pass with distinction (5)
  • Established: 2021-03-04
  • Established by: The Faculty Board of Science and Technology
  • Revised: 2022-10-11
  • Revised by: The Faculty Board of Science and Technology
  • Applies from: Autumn 2023
  • Entry requirements:

    120 credits with 90 credits in chemistry or physics including Chemical Bonding and Computational Chemistry and 5 credits thermodynamics. Proficiency in English equivalent to the Swedish upper secondary course English 6.

  • Responsible department: Department of Chemistry - Ångström Laboratory

Learning outcomes

On completion of the course, the student should be able to:

  • discuss the physical interpretation and justify the use of different ensembles and partition functions as well as to calculate thermodynamic properties in model systems using Boltzmann, Fermi-Dirac, and Bose-Einstein statistics
  • justify and interpret interaction potentials as well as calculate thermodynamic properties using corresponding configuration integrals for different model systems
  • analyse and apply distribution function theory on fluids
  • analyse problems concerning adsorption and phase equilibria with the help of lattice models and carry out calculations with the help of the corresponding theories.
  • evaluate and analyse the usefulness and limitations of both models and simulations methods
  • 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 orally and in writting


Boltzmann-, Fermi-Dirac-, och Bose-Einstein statistics. Ensembles. Classical statistical thermodynamics. Distribution functions. Virial expansions. Lattice based models for liquids. The Bragg-William approximation. Molecular dynamics. Monte Carlo simulations - rare events and extended sampling methods. The random walk and Brownian dynamics. Random number generation, Lagrangian and Hamiltonian functions. Extended Lagrangian methods. Simulations in different ensembles. Partition functions and free energy. Force fields for molecules, liquids, and solid materials. Many-body and polarisation models. Diffusion limited and reaction limited aggregation.


Lectures, tutorials, seminars, project and laboratory exercises.


Written examination and the end of the course (7 credits), laboratory exercises (3 credits), seminars (1 credit) and oral and written presentation of project (4 credits). The final grade represents and weighed sum of the results from the written examination, project and laboratory exercises.

If there are special reasons for doing so, an examiner may make an exception from the method of assessment indicated and allow a student to be assessed by another method. An example of special reasons might be a certificate regarding special pedagogical support from the disability coordinator of the university.

Other directives

The course cannot be counted towards a degree together with 1KB354 Statistical Thermodynamics, 1KB359 Molecular Modelling and Simulation, or 1KB362 Statistical thermodynamics: Theory and simulation methods.

Reading list

Reading list

Applies from: Autumn 2023

Some titles may be available electronically through the University library.

  • Frenkel, Daan; Smit, Berend Understanding molecular simulation : from algorithms to applications

    2. ed.: San Diego, Calif.: Academic, 2002

    Find in the library

  • Hill, Terrell L. An introduction to statistical thermodynamics

    New York: Dover Publications, 1986

    Find in the library