Molecular dynamics simulation and molecular orbital method

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	Molecular dynamics simulation and molecular orbital method
	Zhao YP(赵亚溥); Wang FC(王奉超); Chi M(池美)
	2018
摘要	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 perception 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. © Springer International Publishing AG, part of Springer Nature 2018. All rights are reserved.
专著/编著/文集名	Handbook of Adhesion Technology
页码	1559-1595
出版者	Springer International Publishing
语种	英语
ISBN号	978-3-319-55411-2
文献类型	图书章节
条目标识符	http://dspace.imech.ac.cn/handle/311007/85075
专题	非线性力学国家重点实验室
作者单位	State Key Laboratory of Nonlinear Mechanics (LNM), Institute of Mechanics, Chinese Academy of Sciences, Beijing, China
推荐引用方式 GB/T 7714	Zhao YP,Wang FC,Chi M. Molecular dynamics simulation and molecular orbital method[Ch]. Handbook of Adhesion Technology,Springer International Publishing,2018.

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