Continuous Finite Element Methods of Molecular Dynamics Simulations. (29th July 2015)

• Record Type: Journal Article
• Authors: Tang, Qiong; Liu, Luohua; Zheng, Yujun
• Other Names: Rachid Ahmed Academic Editor.
• Is Part Of: Modelling and simulation in engineering. Volume 2015(2015)
• Publication Date: 2015-07-29
• Subjects: Engineering -- Simulation methods -- Periodicals; Engineering -- Mathematical models -- Periodicals; 620.004
• DOI: 10.1155/2015/904140
• Languages: English
• ISSNs: 1687-5591

Abstract

Abstract : Molecular dynamics simulations are necessary to perform very long integration times. In this paper, we discuss continuous finite element methods for molecular dynamics simulation problems. Our numerical results aboutA B diatomic molecular system andA 2 B triatomic molecules show that linear finite element and quadratic finite element methods can better preserve the motion characteristics of molecular dynamics, that is, properties of energy conservation and long-term stability. So finite element method is also a reliable method to simulate long-time classical trajectory of molecular systems.