Continuous Finite Element Methods of Molecular Dynamics Simulations

被引：0
|
作者：
Tang, Qiong [1 ]
Liu, Luohua [1 ]
Zheng, Yujun [2 ]
机构：
[1] Hunan Univ Technol, Coll Sci, Zhuzhou 412007, Hunan, Peoples R China
[2] Hunan Univ Sci & Engn, Dept Math & Computat Sci, Yongzhou 425100, Hunan, Peoples R China
来源：
MODELLING AND SIMULATION IN ENGINEERING | 2015年 / 2015卷
基金：
中国国家自然科学基金;
关键词：
D O I：
10.1155/2015/904140
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
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 about AB. diatomic molecular system and A(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.
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页数：8
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