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

Molecular Dynamics Simulation of Nanocomposites using BIOVIA Materials Studio, Lammps, and Gromacs introduces the three major software packages essential for the molecular dynamics simulation of nanocomposites. The book provides detailed instructions on utilizing each of these packages, accompanied by real-world examples illustrating 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. The explored properties include mechanical, thermal, optical, and electrical characteristics. 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, providing a comprehensive exploration of emerging materials. This is the first book that explores methodologies for using Materials Studio, Lammps and Gromacs in the same place, making it a valuable resource for students, researchers and scientists working in the field of molecular dynamics simulation.