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

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Sumit Sharma (Assistant Professor, Dr. B R Ambedkar National Institute of Technology Jalandhar, India)

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

Sumit Sharma (Assistant Professor, Dr. B R Ambedkar National Institute of Technology Jalandhar, India)

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English

Elsevier - Health Sciences Division
30 May 2025

Nanotechnology; Plastics & polymers technology; Materials science

Series: Micro & Nano Technologies

Molecular Dynamics Simulation of Nanocomposites using BIOVIA Materials Studio, Lammps and Gromacs, Second Edition introduces the three major software packages essential for the molecular dynamics simulation of nanocomposites, providing detailed instructions on utilizing each. This content is accompanied by real-world examples that illustrate when each should be applied. Numerous case studies demonstrate how each software package predicts various properties of nanocomposites, encompassing metal-matrix, polymer-matrix, and ceramic-matrix based nanocomposites. Explored properties include mechanical, thermal, optical, and electrical characteristics. This is a valuable resource for students, researchers, and scientists working in the field of molecular dynamics simulation.

All chapters have been fully updated to reflect the latest developments in the field, and this new edition has been enriched with additional chapters covering Al composites, machine learning, polymer coatings, and graphene-based materials and carbon nanotubes.

By: Sumit Sharma (Assistant Professor Dr. B R Ambedkar National Institute of Technology Jalandhar India)
Imprint: Elsevier - Health Sciences Division
Country of Publication: United States
Edition: 2nd edition
Dimensions: Height: 235mm, Width: 191mm,
Weight: 450g
ISBN: 9780443267048
ISBN 10: 0443267049
Series: Micro & Nano Technologies
Pages: 638
Publication Date: 30 May 2025
Audience: Professional and scholarly , College/higher education , Undergraduate , Further / Higher Education
Format: Paperback
Publisher's Status: Active

1. Introduction to Molecular Dynamics 2. Overview of Biovia Materials Studio, LAMMPS and GROMACS 3. Molecular Dynamics Simulation of Metal-Matrix Composites Using Biovia Materials Studio, LAMMPS and GROMACS 4. Molecular Dynamics Simulation of Polymer-Matrix Composites Using Biovia Materials Studio, LAMMPS and GROMACS 5. Molecular Dynamics Simulation of Ceramic-Matrix Composites Using Biovia Materials Studio, LAMMPS and GROMACS 6. Scripting in Molecular Dynamics 7. Applications of BIOVIA Materials Studio, LAMMPS and GROMACS in Various Fields of Science and Engineering 8. Molecular dynamics modeling of 2D materials 9. Vibrational behavior of carbon nanotubes and graphene 10. Wear of CNT reinforced Al composites 11. Machine learning and Molecular Dynamics 12. Polymer coatings of metallic substrate 13. Modeling of graphene oxide and reduced graphene oxide 14. Effect of functionalization and defects in CNT on mechanical properties and creep behavior of nitrile butadiene rubber composites 15. The effect of chirality and defects on mechanical properties of carbon nanotube reinforced polycarbonate composites 16. Structure of nanomaterials and composites 17. Machine learning with MD 18. Applications of MD in different fields

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.