Continuous Finite Element Methods of Molecular Dynamics Simulations
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 A2B triatomic molecules show that linear finite el...
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| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
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Wiley
2015-01-01
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| Series: | Modelling and Simulation in Engineering |
| Online Access: | http://dx.doi.org/10.1155/2015/904140 |
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| _version_ | 1832551317575303168 |
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| author | Qiong Tang Luohua Liu Yujun Zheng |
| author_facet | Qiong Tang Luohua Liu Yujun Zheng |
| author_sort | Qiong Tang |
| collection | DOAJ |
| description | 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 A2B 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. |
| format | Article |
| id | doaj-art-612362a6094541f9b4e54876f3af1b6f |
| institution | Kabale University |
| issn | 1687-5591 1687-5605 |
| language | English |
| publishDate | 2015-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Modelling and Simulation in Engineering |
| spelling | doaj-art-612362a6094541f9b4e54876f3af1b6f2025-02-03T06:01:44ZengWileyModelling and Simulation in Engineering1687-55911687-56052015-01-01201510.1155/2015/904140904140Continuous Finite Element Methods of Molecular Dynamics SimulationsQiong Tang0Luohua Liu1Yujun Zheng2College of Science, Hunan University of Technology, Zhuzhou, Hunan 412007, ChinaCollege of Science, Hunan University of Technology, Zhuzhou, Hunan 412007, ChinaDepartment of Mathematics and Computational Science, Hunan University of Science and Engineering, Yongzhou, Hunan 425100, ChinaMolecular 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 A2B 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.http://dx.doi.org/10.1155/2015/904140 |
| spellingShingle | Qiong Tang Luohua Liu Yujun Zheng Continuous Finite Element Methods of Molecular Dynamics Simulations Modelling and Simulation in Engineering |
| title | Continuous Finite Element Methods of Molecular Dynamics Simulations |
| title_full | Continuous Finite Element Methods of Molecular Dynamics Simulations |
| title_fullStr | Continuous Finite Element Methods of Molecular Dynamics Simulations |
| title_full_unstemmed | Continuous Finite Element Methods of Molecular Dynamics Simulations |
| title_short | Continuous Finite Element Methods of Molecular Dynamics Simulations |
| title_sort | continuous finite element methods of molecular dynamics simulations |
| url | http://dx.doi.org/10.1155/2015/904140 |
| work_keys_str_mv | AT qiongtang continuousfiniteelementmethodsofmoleculardynamicssimulations AT luohualiu continuousfiniteelementmethodsofmoleculardynamicssimulations AT yujunzheng continuousfiniteelementmethodsofmoleculardynamicssimulations |