Description
Book SynopsisAn original comprehensive guide on computational nanomechanics discussing basic concepts and implications in areas such as computational physics, materials, mechanics and engineering as well as several other interdisciplinary avenues. This book makes the underlying theory accessible to readers without specialised training or extensive background in quantum physics, statistical mechanics, or theoretical chemistry. It combines a careful treatment of theoretical concepts with a detailed tutorial on computer software and computing implementation, including multiscale simulation and computational statistical theory. Multidisciplinary perspectives are provided, yielding a true insight on the applications of computational nanomechanics across diverse engineering fields. The book can serve as a practical guide with step-by-step discussion of coding, example problems and case studies. This book will be essential reading for students new to the subject, as well as an excellent reference for gra
Table of ContentsPreface; ParT I. FIRST PRINCIPLE CALCULATIONS: 1. A short primer on quantum mechanics; 2. Density functional theory; 3. Quantum stress; 4. An introduction to VSAP; PART II. STATISTICAL MOLECULAR DYNAMICS: 5. Fundamentals of statistical mechanics; 6. Fundamentals of molecular dynamics; 7. Molecular dynamics time integration techniques; 8. Temperature control in MD simulations; 9. Andersen-Parrinello-Rahman molecular dynamics; 10. Introduction to LAMMPS; 11. Monte carlo methods; 12. Langevin equations and dissipative particle; 13. Non-equilibrium molecular dynamics; Part III. MULTISCALE MODELING AND SIMULATION: 14. Virial theoreum and virial stress; 15. Cauchy-born rile and multiscale methods; 16. Statistical theory of cauchy continuum; 17. Multiscale method (I): multiscale micromorhpic molecular dynamics; 18. Multiscale methods (II) multiscale finite element methods; Appendix A; Bibliography; Author index, Subject index.
