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 molecular dyanmics simulation of nanocomposites. Materials Studio, Lammps and Gromacs are all used for performing nanocomposites simulations and analysis. The purpose of this book is to provide the readers with an in-depth view of molecular dynamics modeling of nanocomposites using Materials Studio, Lammps and Gromacs. The book explains in detail how to use each of these packages most effectively, using real-world examples to show when each should be used. The latter two of these are open-source codes, which can be used for modelling at no cost.

As well as offering an introduction to molecular dynamics simulation, and explaining how it is applied to nanocomposites, the book includes several case studies, to show how each of the software packages are used to predict various properties of nanocomposites, including metal-matrix, polymer-matrix and ceramic-matrix based nanocomposites. The properties explored include mechanical, thermal, optical and electrical properties. The concept of perl scripting is discussed in detail. The questions this book answers for readers include:

• Which module to use?
• How do I perform optimization?
• Which ensemble to use?
• How do I calculate mechanical, thermal, optical and electrical properties?
• How do I perform scripting in Materials Studio, Lammps and Gromacs?

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.

• 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 modelling problems

Materials scientists and mechanical engineers interested in nanoscale computational modelling