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

1. Introduction to Molecular Dynamics

Sumit Sharma, Pramod Kumar and Rakesh Chandra

2. Overview of Biovia Materials Studio, LAMMPS and GROMACS

2.1. Overview of Biovia Materials Studio

2.2. Overview of LAMMPS

2.3. Overview of GROMACS

3. Molecular Dynamics Simulation of Metal-Matrix Composites Using Biovia Materials Studio, LAMMPS and GROMACS

3.1 Prediction of Mechanical Properties of Graphene/Silicon Carbide Reinforced Aluminium Composites Using Biovia Materials Studio

3.2 Prediction of Mechanical Properties of Graphene/Copper Nanolayered Composites Using LAMMPS

3.3 Molecular Dynamics Simulation of Lithium Metal/Polymer Electrolyte Interfacial Properties Using Gromacs

4. Molecular Dynamics Simulation of Polymer-Matrix Composites Using Biovia Materials Studio, LAMMPS and GROMACS

4.1. Molecular Dynamics Simulation of Carbon Nanotubes and Polymer/Carbon Nanotube Composites

4.2. Molecular Dynamics Simulation of Functionalized SWCNT/Polymer Composites Using Lammps

4.3. Prediction of Tribological Properties of Carbon Nanotube Reinforced Natural Rubber Composites Using GROMACS

5. Molecular Dynamics Simulation of Ceramic-Matrix Composites Using Biovia Materials Studio, LAMMPS and GROMACS

5.1. Molecular Dynamics Simulation of Carbon Nanotube Reinforced Silicon Carbide Composites Using Biovia Materials Studio

5.2. Molecular Dynamics Simulation of Al/Al2O3 Metal-Ceramic Composite Using LAMMPS

5.3. Molecular Dynamics Simulation of Co-axial Boron Nitride/Carbon Nanotubes Using GROMACS

6. Scripting in Molecular Dynamics

7.Applications of BIOVIA Materials Studio, LAMMPS and GROMACS in Various Fields of Science and EngineeringSumit Sharma, Pramod Kumar and Rakesh Chandra

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

Materials scientists and mechanical engineers interested in nanoscale computational modelling