1. Introduction to Scientific Computing II Molecular Dynamics – Introduction Dr. Miriam Mehl Institut für Informatik Scientific Computing In Computer Science

2. Molecular Dynamics – Overview modelling numerical methods implementation

3. Hierarchy of Models coarse galaxies fine atoms length time 10 32

4. Applications for Micro and Nano Simulations lab-on-a-chip, used in brewing technology, Siemens

5. Applications for Micro and Nano Simulations flow through a nanotube

6. Applications for Micro and Nano Simulations electron density of actin

7. Applications for Micro and Nano Simulations human haemoglobin

8. Applications for Micro and Nano Simulations Bornitrid

9. Essentials From Continuum Mechanics liquids/gases continuous homegeneous  microscale upward cc

10. The Hard Sphere Model atoms = spheres/balls fixed: solid not fixed: liquid/gas

11. Quantum Mechanics Schrödinger equation nuclei/electrons high-dimensional

12. Classical Molecular Dynamics approximation of QM molecules as particles Newton‘s equations of motion forces/interactions  potentials macroscopic + Brownian motion