After successful completion of the course, students are able to set up, perform, and evaluate simple to intermediate molecular dynamics simulations of tribological processes.

Furthermore, students will have obtained a broad overview of interface modeling techniques as well as in-depth knowledge of particle-based simulation approaches. 

• Basics of Materials Tribology
• Overview of Methods:
  FEM/BEM, Smooth Particle Hydrodynamics, Material Point Method,
  Molecular Dynamics, Reactive Potentials, ab-initio calculations, DFT;
  strengths and weaknesses of the approaches
• Basics of atomistic modeling (potentials, boundary conditions, constraints, thermostatting, imposing kinematics)
• System preparation (microstructure, molecular systems, combination of elements)
• HPC cluster basics (VSC4); acquisition, compilation, and usage of open-source software
• Discussion of several “archetypal” tribological simulations
• Visualization, evaluation, data distillation

Students attend the interactive lecture, which includes theoretical parts as well as “walk-throughs” on the VSC4 supercomputer. Once the basic modeling principles have been laid out, students install open-source software on their home computers, where they prepare simple molecular systems, run the simulations, and perform visualizations and evaluations.

Oral questions about the content of the lecture, discussion of the problem solved in the exercise.

Audience: advanced students of mechanical engineering, physics, chemistry, or materials science

Suggested background: basics in solid state and statistical physics, chemistry, and scientific computing (Matlab or Python, etc.)