KEMS4180 Statistical Thermodynamics of Chemical Systems (5 cr)

• Refresher of classical Thermodynamics,
• statistical thermodynamics, 
• thermodynamic ensembles, 
• partition functions,
• intermolecular interactions,
• reaction rate theory,
  
• computational methods, 
• Molecular dynamics computer simulations.
  

The course consists of 10 lectures on theory, 2 demos on computer simulations, 4 home work exercises and 16 hours of computational work and reporting. The course is 5 credits and is evaluated in a written exam in combination with a report on the molecular dynamics computer simulation exercises. The exam is open book, and the computer simulations are performed using Jupyter notebooks at resources of CSC.

Upon completion of the course, the student

• understands the link between quantum chemistry and thermodynamics.
  
• can compute thermodynamic quantities from first principles.
  
• can compute reaction rates from first principles.
  

Working life skills

• Understanding the relationship between molecular structure and thermodynamics.
  
• Understanding the properties of materials based on the interactions between molecules.
• Ability to perform molecular dynamics computer simulation to compute thermodynamic properties of materials.

The course can be taken in academic years 2025-2026 and 2027-2028.

KEMA2240 Chemical Thermodynamics and KEMA2250 Structure of atoms and molecules, or equivalent knowledge.

• Peter Atkins, Physical Chemistry, 2009, Oxford University Press (ISBN: 1429218126)
• F. Mandl, Statistical Physics, 1989, J. Wiley & Sons (ISBN: 0471915335)