Entry requirements

120 credits in Science including 60 credits Chemistry or Physics. The course Chemical Bonding and Computational Chemistry, 10 credits, or equivalent.

Learning outcomes

On completion of the course the student shall be able to:

• Describe how different molecules, liquids and solid materials can be modelled and further how these models can be solved by means of simulations of different types.
• Apply simulations on important systems in bulk and at surfaces concerning both small molecules and macromolecules. Have knowledge of limitations in both the models and the simulation methods.
• Derive the equation of motions from basic physical principles.
• Show a basic understanding of quantum mechanical/classical hybrid methods.
• Account for the free energy concept and how one joins microscopical properties as pair potentials with macroscopic units i.e. account for how partition functions and free energy correspond. Be able to explain equilibrium and phase transitions in terms of free energy and related units as chemical potential and entropy.
• Know and be able to describe different calculation methods that are used to decide the free energy. Be able to make an analysis when one should use which method. Be able to account for different ensembles. Account for how one can use these methods to simulate phase equilibria and phase transitions.
• Have an understanding about modern simulation tools such as parallel calculations, cluster transfers, random number generation, visualisation and computing.

Content

Molecular dynamics, Monte Carlo, Brownian dynamics. Lagrangian, Hamiltonian. Extended Lagrangian methods. Simulation in different ensembles. Force fields for molecules, liquids and solid materials. Many body and polarisation models. Calculation of rate constants. Hybrid methods, Partition functions and free energy. Free energy calculations with extended ensemble. Phase equilibrium and phase transitions. Simulations in bulk at surfaces, of polymers, colloids and other macromolecules.

Instruction

Lectures, problem solving sessions and laboratory work.

Assessment

Written examinations are organised at the end of the course and/or during the course and corresponds to 3 HE-credits. Laboratory sessions and projects/assignments correspond 2 HE-credits. For a pass mark, it is required that all the parts have been assessed passed. The final grade corresponds to a weighen average of the results from the written examination, the laboratory work and projects.