An Introduction to Molecular Dynamics Simulation of Polymer Composites

Sumit Sharma
Dr B R Ambedkar, National Institute of Technology, Jalandhar, India

Series: Polymer Science and Technology
BISAC: TEC021000



Volume 10

Issue 1

Volume 2

Volume 3

Special issue: Resilience in breaking the cycle of children’s environmental health disparities
Edited by I Leslie Rubin, Robert J Geller, Abby Mutic, Benjamin A Gitterman, Nathan Mutic, Wayne Garfinkel, Claire D Coles, Kurt Martinuzzi, and Joav Merrick


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This book will be beneficial for students, researchers and scientists working in the field of molecular dynamics simulation. In this book, Materials Studio software developed by Accelrys, a software company headquartered in the United States, has been used for performing the simulations and analysis. The source codes written in the book can be used by any one for modeling. The book starts with an introduction to molecular dynamics. Then various molecular dynamics methods will be discussed in detail. As the book progresses, various case studies related to modeling of composites at nano level will be discussed. The properties predicted are mechanical, thermal, optical and electrical. The concept of perl scripting has also been discussed in detail. Lastly the applications of molecular dynamics in various fields of engineering and technology will be discussed. The nanocomposite materials discussed in this book include polymer-matrix composites. The reinforcements used are carbon nanotubes, graphene, nanoparticles and nanofibers.
(Imprint: Nova)


Chapter 1. Introduction

Chapter 2. Molecular Dynamics Methods

Chapter 3. Boron Nitride Nanotube Reinforced PMMA Composites: Experimental and Molecular Dynamics Study

Chapter 4. Molecular Dynamics Simulation of Carbon Nanotube Reinforced Low Density Polyethylene Composites

Chapter 5. Effect of Stone-Wales and Vacancy Defects on Mechanical Properties and Thermal Conductivity of Carbon Nanotube Reinforced Polymer Composites

Chapter 6. Scripting

Chapter 7. Applications of Molecular Dynamics in Polymer Physics


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