Introduction to Computational Nanomechanics
Multiscale and Statistical Simulations

A guide to computational nanomechanics, essential for those new to the subject and a useful reference for graduates and researchers.

Shaofan Li (Author), Jun Li (Author)

9781107011151, Cambridge University Press

Hardback, published 8 December 2022

582 pages
25.1 x 17.5 x 2.9 cm, 1.24 kg

An 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 graduates and researchers.

Preface
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.

Subject Areas: Mathematical theory of computation [UYA], Materials science [TGM], Mechanical engineering [TGB]