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

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

Transcript of Introduction to Scientific Computing II Molecular Dynamics – Introduction Dr. Miriam Mehl Institut...

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

Introduction to Scientific

Computing II

Molecular Dynamics – Introduction

Dr. Miriam Mehl

Institut für

Informatik

Scientific Computing

In Computer Science

Page 2: 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

Page 3: Introduction to Scientific Computing II Molecular Dynamics – Introduction Dr. Miriam Mehl Institut für Informatik Scientific Computing In Computer Science.

Hierarchy of Models

coarsegalaxies

fineatoms

lengthtime

1032

Page 4: Introduction to Scientific Computing II Molecular Dynamics – Introduction Dr. Miriam Mehl Institut für Informatik Scientific Computing In Computer Science.

Applications for Micro and Nano Simulations

lab-on-a-chip,used in brewingtechnology,Siemens

Page 5: Introduction to Scientific Computing II Molecular Dynamics – Introduction Dr. Miriam Mehl Institut für Informatik Scientific Computing In Computer Science.

Applications for Micro and Nano Simulations

flow through a nanotube

Page 6: Introduction to Scientific Computing II Molecular Dynamics – Introduction Dr. Miriam Mehl Institut für Informatik Scientific Computing In Computer Science.

Applications for Micro and Nano Simulations

electron density of actin

Page 7: Introduction to Scientific Computing II Molecular Dynamics – Introduction Dr. Miriam Mehl Institut für Informatik Scientific Computing In Computer Science.

Applications for Micro and Nano Simulations

human haemoglobin

Page 8: Introduction to Scientific Computing II Molecular Dynamics – Introduction Dr. Miriam Mehl Institut für Informatik Scientific Computing In Computer Science.

Applications for Micro and Nano Simulations

Bornitrid

Page 9: Introduction to Scientific Computing II Molecular Dynamics – Introduction Dr. Miriam Mehl Institut für Informatik Scientific Computing In Computer Science.

Essentials From Continuum Mechanics

• liquids/gases

• continuous

• homegeneous

microscale upward cc

Page 10: Introduction to Scientific Computing II Molecular Dynamics – Introduction Dr. Miriam Mehl Institut für Informatik Scientific Computing In Computer Science.

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

• Newton‘s equations of motion

• forces/interactions potentials

• macroscopic + Brownian motion