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.
1. Chapter 1 Introduction to Molecular Dynamics - p. 1 2. Chapter 2 Overview of BIOVIA Materials Studio, LAMMPS, and GROMACS - p. 39 3. Chapter 3 Molecular Dynamics Simulation of Metal Matrix Composites Using BIOVIA Materials Studio, LAMMPS, and GROMACS - p. 101 4. Chapter 4 Molecular Dynamics Simulation of Polymer-Matrix Composites Using BIOVIA Materials Studio, LAMMPS, and GROMACS - p. 141 5. Chapter 4.1 Molecular Dynamics Simulation of Carbon Nanotubes and Polymer/Carbon Nanotube Composites - p. 141 6. References - p. 187 7. Chapter 4.2 Molecular Dynamics Simulation of Functionalized SWCNT/Polymer Composites Using LAMMPS - p. 188 8. References - p. 213 9. Chapter 4.3 Prediction of Tribological Properties of Carbon Nanotube-Reinforced Natural Rubber Composites Using GROMACS - p. 214 10. References - p. 224 11. Chapter 5 Molecular Dynamics Simulation of Ceramic Matrix Composites Using BIOVIA Materials Studio, LAMMPS, and GROMACS - p. 227 12. Chapter 6 Scripting in Molecular Dynamics - p. 259 13. Chapter 7 Applications of BIOVIA Materials Studio, LAMMPS, and GROMACS in Various Fields of Science and Engineering - p. 329 14. Index - p. 343
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.
1. Chapter 1 Introduction to Molecular Dynamics - p. 1 2. Chapter 2 Overview of BIOVIA Materials Studio, LAMMPS, and GROMACS - p. 39 3. Chapter 3 Molecular Dynamics Simulation of Metal Matrix Composites Using BIOVIA Materials Studio, LAMMPS, and GROMACS - p. 101 4. Chapter 4 Molecular Dynamics Simulation of Polymer-Matrix Composites Using BIOVIA Materials Studio, LAMMPS, and GROMACS - p. 141 5. Chapter 4.1 Molecular Dynamics Simulation of Carbon Nanotubes and Polymer/Carbon Nanotube Composites - p. 141 6. References - p. 187 7. Chapter 4.2 Molecular Dynamics Simulation of Functionalized SWCNT/Polymer Composites Using LAMMPS - p. 188 8. References - p. 213 9. Chapter 4.3 Prediction of Tribological Properties of Carbon Nanotube-Reinforced Natural Rubber Composites Using GROMACS - p. 214 10. References - p. 224 11. Chapter 5 Molecular Dynamics Simulation of Ceramic Matrix Composites Using BIOVIA Materials Studio, LAMMPS, and GROMACS - p. 227 12. Chapter 6 Scripting in Molecular Dynamics - p. 259 13. Chapter 7 Applications of BIOVIA Materials Studio, LAMMPS, and GROMACS in Various Fields of Science and Engineering - p. 329 14. Index - p. 343
