Particle-based modeling of fluids

This course provides a theoretical and hands-on introduction to molecular simulation. We intend to give an overview of computational tools used for studying thermodynamic, structural and transport properties of fluids. Concepts that will be treated include the essential statistical mechanics, inter- and intramolecular interactions, and Monte Carlo and molecular dynamics simulation methods.

This course aims to provide future engineers with the physical intuition and computational tools needed to address a wide range of industrial problems. Various environmental, chemical and energy related applications will be discussed.

The lectures will address the following topics:
- Introduction to statistical mechanics
- Force fields
- Microscopic-macroscopic coupling
- Application areas of molecular simulations in physics, chemistry and biology
- Monte Carlo
- Equilibrium molecular dynamics
- Non-equilibrium molecular dynamics
- Applications and examples of molecular simulation in practice
- Visualization and analysis of simulation results