Molecular Simulations and Multiphysics Nanoscale Coupling

James D. Lee, Jiaoyan Li

• Publisher: CRC Press
• Year: 2025
• eBook ISBN: 9781040390191
• Topic: Technology & Engineering
• Subtopic: Materials Science
• Index: Technology & Engineering

Molecular Simulations and Multiphysics Nanoscale Coupling focuses on the theoretical foundations and numerical methods for studying the behavior of materials and the coupling of mechanical, thermal, and electromagnetic fields at the nanoscale. It provides a deeper understanding of the theoretical development of governing equations based on the Principle of Objectivity, which stipulates that all the variables appearing in the constitutive equations and balance laws must be objective. It presents the coupling of mechanics, thermal science, and electromagnetics rigorously through Nosé-Hoover thermostat and Maxwell's equations.

In addition, this book presents Sequential and Concurrent Multiscale Modeling and a newly developed CGMD to apply multiscale modeling to the behaviors of materials at nanoscale. It shows molecular dynamics simulation for studying fracture mechanics at the microscopic level, and analytically and numerically, not merely empirically.

This book is essential for undergraduate and graduate courses in mechanical engineering, aerospace engineering, materials science, and chemical engineering. It also serves as a reference book for researchers in solid mechanics, fluid mechanics, materials science, and chemical engineering.

Table of contents

• Cover
• Half Title
• Title Page
• Copyright Page
• Table of Contents
• Preface
• About the Authors
• Chapter 1 ◾ Introduction to Crystallography
• Chapter 2 ◾ Governing Equations in Molecular Dynamics
• Chapter 3 ◾ Monte Carlo
• Chapter 4 ◾ Interatomic Potentials
• Chapter 5 ◾ Objectivity Incorporated Molecular Dynamics
• Chapter 6 ◾ Nosé-Hoover Thermostat
• Chapter 7 ◾ Maxwell’s Equations and Lorentz Force
• Chapter 8 ◾ Coarse-Grained Molecular Dynamics
• Chapter 9 ◾ Sequential Multiscale Modeling from MD to Continuum Mechanics
• Chapter 10 ◾ Concurrent Multiscale Modeling with MD and Continuum Mechanics
• Chapter 11 ◾ Numerical Methods
• Chapter 12 ◾ General Dynamic Equations and Analytical Solutions
• Chapter 13 ◾ Classical Fracture Mechanics
• Chapter 14 ◾ Applications of Multiscale Modeling to Fracture and Fatigue Analysis
• Appendix
• References
• Index