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Molecular Dynamics Simulation

  • ID: 4911795
  • Book
  • July 2020
  • Region: Global
  • 400 Pages
  • Elsevier Science and Technology
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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.

  • 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
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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
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Zhou, Kun
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
Liu, Bo
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.
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