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Molecular Dynamics Simulation

Fundamentals and Applications

  • 1st Edition - February 10, 2022
  • Latest edition
  • Authors: Kun Zhou, Bo Liu
  • Language: English

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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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

1. Fundamentals of classical molecular dynamics (MD) simulation

2. Potential energy functions

3. Control techniques of MD simulation

4. Advanced ab initio 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 other problems

Product details

  • Edition: 1
  • Latest edition
  • Published: February 14, 2022
  • Language: English

About the authors

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

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