Reference Work Entry

Handbook of Adhesion Technology

pp 1349-1384

Molecular Dynamics Simulation and Molecular Orbital Method

  • Ya-Pu ZhaoAffiliated withState Key Laboratory of Nonlinear Mechanics (LNM), Institute of Mechanics, Chinese Academy of Sciences Email author 
  • , Feng-Chao WangAffiliated withState Key Laboratory of Nonlinear Mechanics (LNM), Institute of Mechanics, Chinese Academy of Sciences
  • , Mei ChiAffiliated withState Key Laboratory of Nonlinear Mechanics (LNM), Institute of Mechanics, Chinese Academy of Sciences

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.

Keywords

Ab initio molecular dynamics (AIMD) adhesion Car-Parrinello molecular dynamics (CPMD) density functional theory (DFT) density-functional based tight-binding (DFTB) molecular dynamics (MD) molecular mechanics (MM) molecular orbital (MO) quantum mechanics (QM) quantum mechanics/molecular mechanics (QM/MM) simulations