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

ISBN-13: 9789814451383 / Angielski / Miękka / 2013 / 60 str.

Melvin Choon Giap Lim; Zhaowei Zhong

Opis

This book showcases the application of carbon nanotubes as nanodelivery systems for copper atoms, using molecular dynamics simulations as a means of investigation. The nanodelivery system of the carbon nanotube presents the possible usage of the carbon structure in many areas in the future. This book is comprehensive and informative, and serves as a guide for any reader who wishes to perform a molecular dynamics simulation of his own and to conduct an analytical study of a molecular system.

Spis treści

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