Intended learning outcomes *
As the relevant length scales in man-made materials become smaller and smaller, processes on the molecular and atomistic level become increasingly important for its final properties. These processes can in many cases be understood within the framework of classical thermodynamics and statistical mechanics, but are, due to the great komplexity of the systems, difficult to grasp without the help of computer simulations.
One method to simulate processes on this scale is classical molecular dynamics (MD), which, due to the rapid development of both hardware and software, in recent years has become an important tool within materials science, with applications in, e.g., solid materials, polymers, soliutions and suspensions, and composites.
The aims of this course is that the student will:
· Be familiar with the theoretical foundation for simulations of classical particles
· Be able to set up, run, and analyze MD simulations of simple systems
· Be able to adapt the simulations to the problem at hand (w.r.t. force fields, simulation parameters, analysis method, etc.)
· Be able to relate the simulations to experimental methods
· Be able to visualize and present the results in the form of graphs and molecular graphics
· Understand the limitations of MD as a method
Graduate student in chemistry with an interest in molecular mechanisms