Department of Chemistry

Lund University

Advanced Statistical Thermodynamics and Molecular Simulation (NAKE016) 7.5 ECTS

Course description

The course aims to provide a deeper understanding of of Statistical Mechanics theories, methods, and tools. The course also aims to bridge the microscopic properties of single particles (Statistical Mechanics) and macroscopic properties (Thermodynamics). A subgoal is to build an understanding of the link between interactions and dynamics. The students should also get an update on recent advances in the field.

On completion of the course, participants shall be able to:

Knowledge and understanding
• Describe and apply or utilize various Statistical Mechanical ensembles, and describe relations between these ensembles.
• Account for the connection between Statistical Mechanics and Thermodynamics.
• Account for the connection between interactions and dynamics.

Skills and abilities
• Account for numerical methods, such as Integral equations and theories, Density Functional equations and theories, Molecular Dynamics, Metropolis Monte Carlosimulations, and Brownian Dynamics simulations.
• Use advanced Statistical Mechanical tools, with as well as without the aid of computer programs, to calculate various static and dynamic properties of macroscopic systems.

Judgement and approach
• Interpret results from numerical calculations, and analyse sources of error.
• Describe Statistical Mechanical theories for liquids and solutions, and also account for approximations and limitations.

Syllabus (pdf)

Course content

The course starts with a repetition of basic statistical-mechanical concepts, methods, and tools. It then continues with more advanced theories for liquids and solutions, simulation methods as well as transport properties and dynamics for liquids and solutions. The course is given in a thematic form with lectures and tutorials (self studies) as well as laboratory work and laboratory report hand-ins which all highlight the
different themes.

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