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Molecular Dynamics Simulation
Fundamentals and Applications
1st Edition - February 10, 2022
Authors: Kun Zhou, Bo Liu
Language: English
Paperback ISBN:9780128164198
9 7 8 - 0 - 1 2 - 8 1 6 4 1 9 - 8
eBook ISBN:9780128166161
9 7 8 - 0 - 1 2 - 8 1 6 6 1 6 - 1
Molecular Dynamic Simulation: Fundamentals and Applications explains the basic principles of MD simulation and explores its recent developments and roles in advanced modeling…Read more
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Molecular Dynamic Simulation: Fundamentals and Applications explains the basic principles of MD simulation and explores its recent developments and roles in advanced modeling approaches.
The implementation of MD simulation and its application to various aspects of materials science and engineering including mechanical, thermal, mass transportation, and physical/chemical reaction problems are illustrated. Innovative modeling techniques that apply MD to explore the mechanics of typical nanomaterials and nanostructures and to characterize crystalline, amorphous, and liquid systems are also presented.
The rich research experience of the authors in MD simulation will ensure that the readers are provided with both an in-depth understanding of MD simulation and clear technical guidance.
Provides a comprehensive overview of the underlying theories of molecular dynamics (MD) simulation
Presents application-based examples pertaining to a broad range of mechanical, thermal, and mass transport problems
Explores innovative modeling techniques for simulating typical nanomaterials and nanostructures and for characterizing crystalline, amorphous, and liquid systems
Graduate students, researchers, and designers, from universities, research institutes or companies, in mechanical engineering, materials science, applied physics, bioengineering, chemical engineering, and environmental engineering
Cover image
Title page
Table of Contents
Copyright
List of symbols
Preface
Chapter 1. Fundamentals of classical molecular dynamics simulation
Abstract
1.1 Introduction
1.2 Fundamentals of molecular dynamics simulation
1.3 Hardware and software for MD simulation
References
Chapter 2. Potential energy functions
Abstract
2.1 The Born–Oppenheimer assumption
2.2 Potential energy functions for different materials
References
Chapter 3. Control techniques of molecular dynamics simulation
Abstract
3.1 Types of constraints in molecular dynamics simulation
3.2 Thermodynamic ensembles
3.3 Temperature control
3.4 Pressure control
3.5 Boundary conditions
3.6 Rigid bond constraints
References
Chapter 4. Advanced ab initio molecular dynamics and coarse-grained molecular dynamics
Abstract
4.1 Motivations for the development of advanced molecular dynamics simulation methods
4.2 Ab initio molecular dynamics
4.3 Coarse-grained molecular dynamics
References
Chapter 5. Application of molecular dynamics simulation in mechanical problems
Abstract
5.1 Role of molecular dynamics simulation in modeling the mechanical properties of materials
5.2 Tensile, compressive, and shear tests
5.3 Nanoindentation and nanoscratching tests
5.4 Tribological behaviors
5.5 Interfacial effects in nanocomposites
5.6 Defect effects
References
Chapter 6. Application of molecular dynamics simulation in thermal problems
Abstract
6.1 Demand for understanding the thermal properties of nanomaterials
6.2 Molecular dynamics simulation methods for thermal conductivity calculation
6.3 Molecular dynamics simulation of interfacial thermal transport
6.4 Thermal rectification effects
References
Chapter 7. Application of molecular dynamics simulation in mass transport problems
Abstract
7.1 Fluids in nanoconfinement
7.2 Nanofiltration with porous thin films
7.3 Liquid–vapor phase transition
References
Chapter 8. Application of molecular dynamics simulation in other problems
Abstract
8.1 Reactive molecular dynamics simulations
8.2 Irradiation processes
8.3 Material crystallization
References
Index
No. of pages: 374
Language: English
Edition: 1
Published: February 10, 2022
Imprint: Elsevier
Paperback ISBN: 9780128164198
eBook ISBN: 9780128166161
KZ
Kun Zhou
Kun Zhou is an Associate Professor at the School of Mechanical and Aerospace Engineering, Nanyang Technological University (NTU), Singapore. His research interests focus on mechanics of materials, modelling and simulation and additive manufacturing and he has published one book and over 380 journal articles. He has founded the journal Smart Manufacturing and serves as its Editor-in-Chief. He has also co-founded the journal of Micromechanics and molecular physics and serves as its Co Editor-in-Chief.
Affiliations and expertise
Associate Professor, School of Mechanical and Aerospace Engineering, Nanyang Technological University (NTU), Singapore
BL
Bo Liu
Bo Liu is an Associate Professor at the School of Mechanical and Vehicle Engineering, Hunan University, China. He obtained his Ph.D. from Nanyang Technological University in 2015 and subsequently worked there as a postdoctoral fellow in Nanyang Environment and Water Research Institute for two years. He has rich experience in MD simulation and has published over 40 journal articles in the field of atomistic modeling.
Affiliations and expertise
Associate Professor, School of Mechanical and Vehicle Engineering, Hunan University, China