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Molecular Dynamics Simulation and Molecular Orbital Method

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Book cover Handbook of Adhesion Technology

Abstract

Computer simulations have provided a powerful technique in understanding the fundamental physics and mechanics of adhesion. In this chapter, various simulation methods pertaining to adhesion technology are introduced, such as the molecular dynamics simulations, the quantum mechanics calculations, the molecular orbital method, the density functional theory and the molecular mechanics simulations. Besides, some combined methods such as the hybrid quantum mechanics/molecular mechanics simulations, ab initio molecular dynamics and the density-functional based tight-binding method are reviewed. General features and routines of these methods as well as the basic theory are described. The advantages and disadvantages of these methods are compared and discussed. Each method has the distinctive advantage and is suitable for specific condition. Some examples are proposed to give the direct perceive when investigating adhesion issues using various simulation methods. All these instances are expected to be helpful to readers when performing the corresponding simulations and analyzing of the results.

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Acknowledgments

Part of the work presented in this chapter was jointly supported by the National High-tech R&D Program of China (863 Program, Grant No. 2007AA021803), National Basic Research Program of China (973 Program, Grant No. 2007CB310500), and National Natural Science Foundation of China (NSFC, Grant Nos. 10772180, 60936001 and 11072244).

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Authors and Affiliations

  1. State Key Laboratory of Nonlinear Mechanics (LNM), Institute of Mechanics, Chinese Academy of Sciences, No.15 Beisihuanxi Road, Beijing, 100190, People’s Republic of China

    Ya-Pu Zhao, Feng-Chao Wang & Mei Chi

Authors
  1. Ya-Pu Zhao
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  2. Feng-Chao Wang
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  3. Mei Chi
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Corresponding author

Correspondence to Ya-Pu Zhao .

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Editors and Affiliations

  1. Department of Mechanical Engineering (DEMec), Faculty of Engineering of the University of Porto (FEUP), Rua Dr. Roberto Frias, 4200-465, Porto, Portugal

    Lucas F. M. da Silva

  2. Faculty of Mechanical Engineering, Universiti Teknologi Malaysia, 81310, Skudai, Johor, Malaysia

    Andreas Öchsner

  3. Emeritus Professor of Applied Mechanics, University of Bristol Queen's Building University Walk, Clifton, Bristol, BS8 1TR, UK

    Robert D. Adams

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Zhao, YP., Wang, FC., Chi, M. (2011). Molecular Dynamics Simulation and Molecular Orbital Method. In: da Silva, L.F.M., Öchsner, A., Adams, R.D. (eds) Handbook of Adhesion Technology. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-01169-6_52

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