Syllabus for Statistical Thermodynamics: Theory and Simulation Methods

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 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.

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 or 1KB359 Molecular Modelling and Simulation.