Molecular Simulations and Multiphysics Nanoscale Coupling

Jiaoyan Li · James D. Lee

Ago 2025 · CRC Press

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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 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.

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Dr. James D. Lee is a Professor of Engineering and Applied Science at The George Washington University, with expertise spanning Nano Science, Multiscale Modeling, Mechanobiology, Microcontinuum Physics, Continuum Mechanics, Fracture Mechanics, Finite Element and Meshless Methods, Optimal Stochastic Control Theory, Robotics, and Structural Control for Earthquake Resistance. His research integrates advanced modeling and computational techniques to address complex challenges in engineering and materials science. Dr. Lee earned his Ph.D. from Princeton University in 1971, an M.S. from Rice University in 1967, and a B.S. from National Taiwan University in 1964. Dr. Lee has been honored with the Lifetime Achievement Award from ICCES and the SEAS Distinguished Researcher Award. He is a Fellow of the American Society of Mechanical Engineers and an Honorary Fellow of the Australian Institute of High Energetic Materials. Additionally, he is a member of SIGMA XI, The Scientific Research Society, recognizing his contributions to scientific research. Dr. Lee has published over 100 journal papers, 20 book chapters, and co-authored the book "Advanced Continuum Theories and Finite Element Analyses", “Meshless Method in Solid Mechanics”, and “Elasticity in Engineering Mechanics”. Known for both his research and teaching, Dr. Lee has mentored numerous students and continues to shape advancements in advanced computational techniques and engineering applications.

Dr. Jiaoyan Li is an assistant Professor in the department of Mechanical and Aerospace Engineering at the State University of New York at Buffalo. She obtained her Ph.D. in solid mechanics and material science (2015) from the Department of Mechanical and Aerospace Engineering at The George Washington University with her dissertation titled "Multiscale Modeling of Multiphysics: From Atoms to Continuum," under the guidance of Dr. James D. Lee. Her research interests include Multiscale Material Modeling, Multiphysics coupling, Microcontinuum Theories, Fracture Mechanics, and Solid Fluid Interaction. Dr. Li is also the co-author of the book "Advanced Continuum Theories and Finite Element Analyses", and publish over 30 journal papers and book chapters.

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