Introduction to Computational Nanomechanics

Multiscale and Statistical Simulations
Erscheinungsjahr 2022
ISBN: 978-1-107-01115-1
Verlag: Cambridge University Press

Buch, Englisch, 582 Seiten, Format (B × H): 168 mm x 240 mm, Gewicht: 1247 g

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.

Autoren/Hrsg.

Li, Shaofan

Li, Jun

Fachgebiete

• Technische Wissenschaften Maschinenbau | Werkstoffkunde Maschinenbau
• Mathematik | Informatik EDV | Informatik Informatik Mathematik für Informatiker
• Technische Wissenschaften Maschinenbau | Werkstoffkunde Technische Mechanik | Werkstoffkunde

Inhaltsverzeichnis

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.

Über Autor(innen)

Li, Shaofan
Shaofan Li is a full professor of computational science at the University of California, Berkeley. Dr. Li has been conducting research in atomistic and multiscale simulations since 2000, publishing more than 200 technical articles in peer-reviewed journals.

Li, Jun
Jun Li is a post-doctoral researcher at Wuhan University of Technology. Dr. Li has been conducting research in first-principle modeling and simulations of materials since 2015, publishing over 20 technical papers in peer-reviewed journals.