Molecular Simulations and Multiphysics Nanoscale Coupling

By: Jiaoyan Li, James D. Lee

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eText | 29 August 2025 | Edition Number 1

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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 Nose-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.