Carbon Nanotubes as Nanodelivery Systems: An Insight Through Molecular Dynamics Simulations

CHAPTER 1 Introduction

1.1 Background

1.2 Bibliography

CHAPTER 2 Building an MD simulation program

2.1 Introduction

2.2 Ensembles

2.3 Periodic Boundary Conditions

2.4 Neighbour list

2.5 Potential energy and forces

2.6 The velocity Verlet method

2.7 Simulation algorithm

2.8 Bibliography

CHAPTER 3 Sample of an application of an MD simulation program

3.1 Introduction

3.2 Simulation details for bulk Al slab and Al (110) Surface

3.3 The atomic behaviour of bulk Al slab and Al (110) surface

3.4 Bibliography

CHAPTER 4 Carbon Nanotube Channels as Nanodelivery systems

4.1 Introduction

4.2 Transportation of copper atoms along a (5,5)-(4,4) CNT channel

4.3 Analyses of the dynamical behaviour of copper atoms in a (5,5)-(4,4) CNT channel

4.4 Analyses of the atomic arrangement of copper atoms under electromigration conditions

4.5 Bibliography

CHAPTER 5 Variation in Carbon Nanotube Channels as Nanodelivery Systems

5.1 Introduction

5.2 Effects of junctions sizes on the flow of copper atoms along CNT channels

5.3 Analyses of copper due to different junction sizes

CHAPTER 6 Carbon Nanotube Chirality and the Flow Phenomena of Copper Atoms

6.1 Introduction

6.2 Effect of CNT chirality on the spiral flow of copper atoms in their cores

6.3 Analyses of the spiral flow phenomenon of copper atoms

6.4 Bibliography