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

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