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

Sumit Sharma

• Publisher: Elsevier
• Year: 2025
• Edition: 2
• eBook ISBN:
  9780443267055
• Topic: Technology & Engineering
• Subtopic: Materials Science
• Index: Technology & Engineering

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. - Provides a detailed explanation on the basic commands and modules of Materials Studio, Lammps, and Gromacs - Demonstrates how these materials predict the mechanical, thermal, electrical, and optical properties of nanocomposites - Introduces coding in LAMMPS, explaining modeling using Materials Studio and LAMMPS - Utilizes case studies to illustrate the appropriate software for solving various nanoscale modeling problems

Table of contents

• Title of Book
• Chapter 1. Introduction to molecular dynamics
• Chapter 2. Overview of BIOVIA Materials Studio, LAMMPS, and GROMACS
• Chapter 3. Molecular dynamics simulation of metal matrix composites using BIOVIA Materials Studio, LAMMPS, and GROMACS
• Chapter 4. Molecular dynamics simulation of polymer–matrix composites using BIOVIA Materials Studio, LAMMPS, and GROMACS
• Chapter 5. Molecular dynamics simulation of ceramic matrix composites using BIOVIA Materials Studio, LAMMPS, and GROMACS
• Chapter 6. Scripting in molecular dynamics
• Chapter 7. Applications of BIOVIA Materials Studio, LAMMPS, and GROMACS in various fields of science and engineering
• Chapter 8. Molecular dynamics modeling of 2D materials
• Chapter 9. Vibrational behavior of carbon nanotubes and graphene
• Chapter 10. Wear of CNT-reinforced Al composites
• Chapter 11. Machine learning and molecular dynamics
• Chapter 12. Polymer coatings of metallic substrate
• Chapter 13. Modeling of graphene oxide and its composites
• Chapter 14. Effect of functionalization and defects in CNT on mechanical properties and creep behavior of nitrile–butadiene rubber composites
• Chapter 15. The effect of chirality and defects on mechanical properties of carbon nanotube–reinforced polycarbonate composites
• Chapter 16. Structure of nanomaterials
• Chapter 17. Machine learning with MD
• Chapter 18. Applications of MD in different fields
• Index