1. Introduction to Scientific Computing II
Molecular Dynamics – Introduction
Dr. Miriam Mehl

2. Molecular Dynamics – Overview
modelling
numerical methods
implementation

3. Hierarchy of Models
coarse
galaxies
length
time
1032
fine
atoms

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

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