Introduction to Scientific Computing II

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Introduction to Scientific Computing II

• Molecular Dynamics Introduction

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Molecular Dynamics Overview

• modelling
• numerical methods
• implementation

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Hierarchy of Models
coarse galaxies
length time
1032
fine atoms
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Applications for Micro and Nano Simulations
lab-on-a-chip, used in brewing technology, Siemens
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Applications for Micro and Nano Simulations
flow through a nanotube
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Applications for Micro and Nano Simulations
electron density of actin
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Applications for Micro and Nano Simulations
human haemoglobin
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Applications for Micro and Nano Simulations
Bornitrid
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Essentials From Continuum Mechanics

• liquids/gases
• continuous
• homegeneous
• microscale upward

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The Hard Sphere Model

• atoms spheres/balls
• fixed solid
• not fixed liquid/gas

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Quantum Mechanics

• Schrödinger equation
• nuclei/electrons
• high-dimensional

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Classical Molecular Dynamics

• approximation of QM
• molecules as particles
• Newtons equations of motion
• forces/interactions ? potentials
• macroscopic Brownian motion