Introduction to Scientific Computing II Molecular Dynamics – Introduction Dr. Miriam Mehl
Molecular Dynamics – Overview modelling numerical methods implementation
Hierarchy of Models coarse galaxies length time 1032 fine atoms
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
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