Molecular dynamics simulation of

dipole interactions

David.R.Gilson

Department of Physics, Hull University.

December 2000

Molecular dynamics simulation of dipole interactions.

David.R.Gilson

With thanks to my mother, Carol and my supervisor Dr. Thomas Stirner for their

patience, encouragement and support

Molecular dynamics simulation of dipole interactions.

David.R.Gilson

Table of Contents

Page 3 of 43

Table of Contents

Abstract.......................................................................................................... 5

Chapter 1. Introduction................................................................................ 6

1.1. Early history of computer simulations..................................................................6 1.2. Background of this project.....................................................................................8 1.3. Description of the dipole model and simplifications. ...........................................9

Chapter 2. Theory....................................................................................... 11

2.1. Mathematical Model.............................................................................................11

2.1.1. Rules for Notation............................................................................................11
2.1.2. Coordinate Systems.........................................................................................12
2.1.2.1. Simplification by special case of local coordinate system........................13
2.1.2.2. Local and Global Coordinate systems......................................................14
2.1.3. Cartesian components of systems....................................................................15
2.1.4. System of equations used for mathematical model..........................................16
2.1.4.1. Total Potential Energy..............................................................................17
2.1.4.2. Forces........................................................................................................17
2.1.4.3. Rotational Dynamics.................................................................................18
2.1.4.3a. Definition of torque.............................................................................18
2.1.4.3b. Definition of angular acceleration......................................................19
2.1.4.3c. Rotational Displacement and Kinetic Energy.....................................20
2.1.4.4. Spatial Displacement................................................................................20