Learning Outcomes
After the attendance and the successful examination, the students will be able to:
-understand basic principles of statistical thermodynamics and molecular simulations
-understand the approaches included in the calculations
-choose between different simulation techniques depending on the information that needs to be extracted
-perform simple simulations of materials in the gaseous, the liquid and the solid state
-calculate physical properties of materials
-analyze and compare the results of simulations with relevant experimental data
Course Content (Syllabus)
Elements of statistical thermodynamics: probabilities, partition function, from probability to thermodynamics. 2. Simulations and Statistical Thermodynamics: Monte Carlo, Molecular Dynamics, Brownian Dynamics. 3. Computation of structural and thermodynamic properties of materials: radial distribution function and static structure factor, dynamic structure factor, density and compressibility, diffusivity, phase diagrams. 4.Comparison with experimentally determined quantities: X-ray and neutron scattering, inelastic neutron scattering, NMR spectroscopy, dielectric spectroscopy
Additional bibliography for study
• D. Raabe, “Computational Materials Science: The Simulation of Materials Microstructures and Properties”, John Wiley & Sons, Weinheim, Germany (1998)
• D. Frenkel and B. Smit “Understanding Molecular Simulation : from Algorithms to Applications”, Academic Press, San Diego (2002)