Molecular Dynamics Simulation of Nanocomposites using BIOVIA Materials Studio, Lammps and Gromacs

Molecular Dynamics Simulation of Nanocomposites using BIOVIA Materials Studio, Lammps and Gromacs

1st Edition - August 9, 2019

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  • Editor: Sumit Sharma
  • Paperback ISBN: 9780128169544
  • eBook ISBN: 9780128169551

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Description

Molecular Dynamics Simulation of Nanocomposites using BIOVIA Materials Studio, Lammps and Gromacs presents the three major software packages used for the molecular dynamics simulation of nanocomposites. The book explains, in detail, how to use each of these packages, also providing real-world examples that show when each should be used. The latter two of these are open-source codes which can be used for modeling at no cost. Several case studies how each software package is used to predict various properties of nanocomposites, including metal-matrix, polymer-matrix and ceramic-matrix based nanocomposites. Properties explored include mechanical, thermal, optical and electrical properties. This is the first book that explores methodologies for using Materials Studio, Lammps and Gromacs in the same place. It will be beneficial for students, researchers and scientists working in the field of molecular dynamics simulation.

Key Features

  • Gives a detailed explanation of basic commands and modules of Materials Studio, Lammps and Gromacs
  • Shows how Materials Studio, Lammps and Gromacs predict mechanical, thermal, electrical and optical properties of nanocomposites
  • Uses case studies to show which software should be used to solve a variety of nanoscale modeling problems

Readership

Materials scientists and mechanical engineers interested in nanoscale computational modelling

Table of Contents

  • 1. Introduction to Molecular Dynamics

    Sumit Sharma, Pramod Kumar and Rakesh Chandra

    2. Overview of Biovia Materials Studio, LAMMPS and GROMACS

    2.1. Overview of Biovia Materials Studio

    Sumit Sharma, S.P. Singh and Raja Sekhar Dondapati

    2.2. Overview of LAMMPS

    S.P. Singh

    2.3. Overview of GROMACS

    Raja Sekhar Dondapati

    3. Molecular Dynamics Simulation of Metal-Matrix Composites Using Biovia Materials Studio, LAMMPS and GROMACS

    3.1 Prediction of Mechanical Properties of Graphene/Silicon Carbide Reinforced Aluminium Composites Using Biovia Materials Studio

    Sumit Sharma, Pramod Kumar and Rakesh Chandra

    3.2 Prediction of Mechanical Properties of Graphene/Copper Nanolayered Composites Using LAMMPS

    Amit Bansal, Prince Setia and Raj Chawla

    3.3 Molecular Dynamics Simulation of Lithium Metal/Polymer Electrolyte Interfacial Properties Using Gromacs

    Raj Chawla, Amit Bansal and Prince Setia

    4. Molecular Dynamics Simulation of Polymer-Matrix Composites Using Biovia Materials Studio, LAMMPS and GROMACS

    4.1. Molecular Dynamics Simulation of Carbon Nanotubes and Polymer/Carbon Nanotube Composites

    Pramod Kumar, Sumit Sharma and Rakesh Chandra

    4.2. Molecular Dynamics Simulation of Functionalized SWCNT/Polymer Composites Using Lammps

    Sumit Sharma, Amit Bansal and Prince Setia

    4.3. Prediction of Tribological Properties of Carbon Nanotube Reinforced Natural Rubber Composites Using GROMACS

    Raj Chawla, Sumit Sharma and Manish Dhawan

    5. Molecular Dynamics Simulation of Ceramic-Matrix Composites Using Biovia Materials Studio, LAMMPS and GROMACS

    5.1. Molecular Dynamics Simulation of Carbon Nanotube Reinforced Silicon Carbide Composites Using Biovia Materials Studio

    Sumit Sharma, Pramod Kumar and Rakesh Chandra

    5.2. Molecular Dynamics Simulation of Al/Al2O3 Metal-Ceramic Composite Using LAMMPS

    Amit Bansal, Prince Setia and Sumit Sharma

    5.3. Molecular Dynamics Simulation of Co-axial Boron Nitride/Carbon Nanotubes Using GROMACS

    Sumit Sharma

    6. Scripting in Molecular Dynamics

    Sumit Sharma, Pramod Kumar and Rakesh Chandra

    7.Applications of BIOVIA Materials Studio, LAMMPS and GROMACS in Various Fields of Science and EngineeringSumit Sharma, Pramod Kumar and Rakesh Chandra

Product details

  • No. of pages: 365
  • Language: English
  • Copyright: © Elsevier 2019
  • Published: August 9, 2019
  • Imprint: Elsevier
  • Paperback ISBN: 9780128169544
  • eBook ISBN: 9780128169551

About the Editor

Sumit Sharma

Sumit Sharma is Assistant Professor in the Department of Mechanical Engineering at Dr BR Ambedkar National Institute of Technology Jalandhar, India. Dr. Sumit Sharma's research interests are related to both theoretical and experimental aspects of mechanics and dynamics of the nanomaterials and structures. He is interested in the areas of experimental and simulation of nanomaterials and structures.

Affiliations and Expertise

Assistant Professor, Department of Mechanical Engineering, Dr. B R Ambedkar National Institute of Technology Jalandhar.

Ratings and Reviews

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  • Kazuki Y. Tue Aug 23 2022

    good

    good

  • Neeraj B. Fri Aug 30 2019

    A very useful and powerful tool for the beginner as well as the professional working with molecular dynamics simulation

    A very useful and powerful tool for the beginner as well as the professional working with molecular dynamics simulation.

  • Dr. A. Sat Aug 10 2019

    very good and useful book

    I review the contents, and I see it very useful and so promising for any researcher in the field of Molecular simulations. I know the editor, Dr. Sumit Sharma, as an expert and experienced researcher in the field with various prestigious publications.

  • ANIMESH T. Thu Apr 18 2019

    Good book and experience expert writer & editor Molecular Dynamic Simulation of nano composite and nanomaterial

    Definitely this book help to all students , researcher and faculty who are working in molecular dynamic simulation. I can say strongly the editor of this book Dr. Sumit Sharma is knowledgeable person in MD simulation. I have seen his publication in the MD simulation in various pioneer international journal.

  • Prince S. Thu Feb 28 2019

    Molecular Dynamics Simulation of Nanocomposites using BIOVIA Materials Studio, Lammps and Gromacs

    This book will give you a first hand experience on various softwares like Materials Studio, Gromacs and LAMMPS apart from that this book also cover various problems base on different materials in order to have a good understanding vis-a-vis designing and simulation of materials.

  • manish Thu Feb 28 2019

    Best book for the beginners to start the journey in the field of molecular dynamics

    Very good book for the beginners. This book contains good very good content to start the journey in the field of molecular dynamics.

  • satyender s. Fri Feb 22 2019

    Molecular Dynamics Simulation of Nanocomposites using BIOVIA Materials Studio, Lammps and Gromacs

    Excellent contribution for the designing and simulation of materials.

  • Dr. C. Thu Feb 21 2019

    Best book to start your journey in an amazing world of Molecular Dynamics

    The book provide detailed explanation how MD simulations work. One can buy this book to excel the commands and to learn Materials Studio, Gromacs and LAMMPS with number of examples.