| Splitting the Fast and Slow Motions in Molecular Dynamics Simulations Based on the Change of Cold Potential Well Bottom | |
Zheng ZJ ; Bai YL(白以龙)
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| Source Publication | ISCM II AND EPMESC XII, PTS 1 AND 2 |
| 2010 | |
| Pages | 917-922 |
| Conference Name | 2nd International Symposium on Computational Mechanics |
| Conference Date | NOV 30-DEC 03, 2009 |
| Conference Place | Hong Kong, PEOPLES R CHINA |
| Abstract | The atomic motion is coupled by the fast and slow components due to the high frequency vibration of atoms and the low frequency deformation of atomic lattice, respectively. A two-step approximate method was presented to determine the atomic slow motion. The first step is based on the change of the location of the cold potential well bottom and the second step is based on the average of the appropriate slow velocities of the surrounding atoms. The simple tensions of one-dimensional atoms and two-dimensional atoms were performed with the full molecular dynamics simulations. The conjugate gradient method was employed to determine the corresponding location of cold potential well bottom. Results show that our two-step approximate method is appropriate to determine the atomic slow motion under the low strain rate loading. This splitting method may be helpful to develop more efficient molecular modeling methods and simulations pertinent to realistic loading conditions of materials. |
| Keyword | Molecular Simulations Multiple-time Scale Problem Cold Potential Well |
| ISBN | 978-0-7354-0778-7 |
| URL | 查看原文 |
| Indexed By | CPCI(ISTP) |
| Language | 英语 |
| Document Type | 会议论文 |
| Identifier | http://dspace.imech.ac.cn/handle/311007/44312 |
| Collection | 高温气体动力学国家重点实验室 |
| Corresponding Author | Zheng ZJ |
| Recommended Citation GB/T 7714 | Zheng ZJ,Bai YL. Splitting the Fast and Slow Motions in Molecular Dynamics Simulations Based on the Change of Cold Potential Well Bottom[C]ISCM II AND EPMESC XII, PTS 1 AND 2,2010:917-922. |
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