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

Molecular Dynamics – Overview modelling numerical methods implementation

Hierarchy of Models coarse galaxies fine atoms length time 10 32

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

Applications for Micro and Nano Simulations flow through a nanotube

Applications for Micro and Nano Simulations electron density of actin

Applications for Micro and Nano Simulations human haemoglobin

Applications for Micro and Nano Simulations Bornitrid

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

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

Quantum Mechanics Schrödinger equation nuclei/electrons high-dimensional

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