Molecular Dynamics Simulation of Nanocomposites using BIOVIA Materials Studio, Lammps and Gromacs (Micro and Nano Technologies) - Softcover

Softcover

ISBN 10: 0128169540 ISBN 13: 9780128169544

Publisher: Elsevier, 2019

Synopsis

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.

• 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

About this title

About the Author

Dr Sumit Sharma is Assistant Professor in the Department of Mechanical Engineering at Dr BR Ambedkar National Institute of Technology Jalandhar, India. Before joining this institute, he worked as an Assistant Professor in the School of Mechanical Engineering in Lovely Professional University, India. Dr Sharma’s interests are related to both theoretical and experimental aspects of mechanics and dynamics of nanomaterials and structures.

From the Back Cover

Molecular Dynamics Simulation of Nanocomposites using BIOVIA Materials Studio, Lammps and Gromacs presents the three major software packages used for molecular dyanmics simulation of nanocomposites. Materials Studio, Lammps and Gromacs are all used for performing nanocomposites simulations and analysis. The purpose of this book is to provide the readers with an in-depth view of molecular dynamics modeling of nanocomposites using Materials Studio, Lammps and Gromacs. The book explains in detail how to use each of these packages most effectively, using real-world examples to show when each should be used. The latter two of these are open-source codes, which can be used for modelling at no cost.

As well as offering an introduction to molecular dynamics simulation, and explaining how it is applied to nanocomposites, the book includes several case studies, to show how each of the software packages are used to predict various properties of nanocomposites, including metal-matrix, polymer-matrix and ceramic-matrix based nanocomposites. The properties explored include mechanical, thermal, optical and electrical properties. The concept of perl scripting is discussed in detail. The questions this book answers for readers include:

• Which module to use?
• How do I perform optimization?
• Which ensemble to use?
• How do I calculate mechanical, thermal, optical and electrical properties?
• How do I perform scripting in Materials Studio, Lammps and Gromacs?

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.

Edition details

• Publisher: Elsevier
• Publication date: 2019
• Language: English
• ISBN 10: 0128169540
• ISBN 13: 9780128169544
• Binding: Paperback
• Edition number: 1
• Number of pages: 365
• Editor: Sharma Sumit