Molecular Dynamics Simulation - 1st Edition - ISBN: 9780128164198

Molecular Dynamics Simulation

1st Edition

Fundamentals and Applications

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Authors: Kun Zhou Bo Liu
Paperback ISBN: 9780128164198
Imprint: Academic Press
Published Date: 1st September 2020
Page Count: 400
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Description

Molecular Dynamic Simulation for Engineering and Materials explains the fundamentals of MD simulation and explores recent developments in advanced modeling approaches based on the MD method. The improvements in efficiency and accuracy delivered by this new research are explained to help readers apply them to a wide range of tasks.

Details of the implementation of MD simulation are illustrated by presenting the applications of MD simulation in various aspects of materials study including mechanical, thermal, mass transportation, and absorption/desorption problems. Innovative methods of using MD to explore the mechanics of nano/micromaterials, and for the characterization of crystalline, amorphous and liquid materials are also presented.

The rich research experience of the authors in molecular dynamic simulation will ensure that readers are provided with both an in-depth understanding of this method and clear technical guidance.

Key Features

  • Examines applications of MD to simulation of mechanics of nano/micromaterials, and characterization of crystalline, amorphous and liquid materials
  • Provides a thorough overview of the theory behind molecular dynamics simulation
  • Applies Molecular dynamic simulation to a broad range of mechanical, thermal, and mass transport problems

Readership

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

Table of Contents

  1. Fundamentals of classical molecular dynamics (MD) simulation
    2. Potential energy functions
    3. MD simulation control
    4. Advanced quantum-mechanics MD and coarse-grained MD
    5. Application of MD simulation in mechanical problems
    6. Application of MD simulation in thermal problems
    7. Application of MD simulation in mass transport problems
    8. Application of MD simulation in molecular absorption/desorption problems

Details

No. of pages:
400
Language:
English
Copyright:
© Academic Press 2020
Published:
1st September 2020
Imprint:
Academic Press
Paperback ISBN:
9780128164198

About the Author

Kun Zhou

Kun Zhou is an Associate Professor at the School of Mechanical & Aerospace Engineering, Nanyang Technological University (NTU), Singapore. He is Deputy Director of Environmental Process Modelling Centre at the Nanyang Environmental and Water Research Institute. He has extensive experience in computational modelling and has published 11 book chapters and over 200 papers in refereed journals. He serves as a founding Editor of Journal of Micromechanics and Molecular Physics, an Associate Editor of Mechanics Research Communications, and an Editorial Board Member of International Journal of Applied Mechanics, Mechanics of Advanced Materials and Structures, Virtual and Physical Prototyping, Materials Physics and Mechanics, and Scientific Reports. He is on the Elasticity Technical Committee of American Society of Civil Engineers

Affiliations and Expertise

Associate Professor, School of Mechanical & 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 worked as a Postdoctoral Fellow at the Environmental Process Modelling Centre, Nanyang Environment and Water Research Institute, NTU during 2015-2017. His research interest lies in molecular dynamics simulation and first-principles calculation. He has published over 30 papers in refereed journals in the areas related to materials science and modelling.

Affiliations and Expertise

Associate Professor, School of Mechanical and Vehicle Engineering, Hunan University, China

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