Molecular Dynamics Simulation

Molecular Dynamics Simulation

Fundamentals and Applications

1st Edition - February 10, 2022

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  • Authors: Kun Zhou, Bo Liu
  • Paperback ISBN: 9780128164198
  • eBook ISBN: 9780128166161

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Description

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.

Key Features

  • 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

Readership

Graduate students, researchers, and designers, from universities, research institutes or companies, in mechanical engineering, materials science, applied physics, bioengineering, chemical engineering, and environmental engineering

Table of Contents

  • 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

Product details

  • No. of pages: 374
  • Language: English
  • Copyright: © Elsevier 2022
  • Published: February 10, 2022
  • Imprint: Elsevier
  • Paperback ISBN: 9780128164198
  • eBook ISBN: 9780128166161

About the Authors

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

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

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