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Engineering - Biomedical Engineering | Carbon Nanotubes as Nanodelivery Systems - An Insight Through Molecular Dynamics Simulations

Carbon Nanotubes as Nanodelivery Systems

An Insight Through Molecular Dynamics Simulations

Lim, Melvin Choon Giap, Zhong, ZhaoWei

2013, XII, 60 p. 36 illus.

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  • Describes the nanoflow phenomena in carbon nanotubes using molecular dynamics simulations
  • Provides calculations from actual case studies
  • Builds molecular dynamics simulation programs using MD algorithms
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.

Content Level » Research

Keywords » Carbon Nanotube - Copper Electromigration - Molecular Dynamics (MD) Simulation - Nanodelivery - Nanotransport

Related subjects » Biomedical Engineering - Condensed Matter Physics - Mechanics

Table of contents 

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

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