Splitting the Fast and Slow Motions in Molecular Dynamics Simulations Based on the Change of Cold Potential Well Bottom
文献类型：会议论文
| 作者 | Zheng ZJ ; Bai YL(白以龙)
|
| 出版日期 | 2010 |
| 会议名称 | 2nd International Symposium on Computational Mechanics |
| 会议日期 | NOV 30-DEC 03, 2009 |
| 会议地点 | Hong Kong, PEOPLES R CHINA |
| 通讯作者邮箱 | zjzheng@lnm.imech.ac.cn |
| 关键词 | Molecular Simulations Multiple-Time Scale Problem Cold Potential Well |
| 页码 | 917-922 |
| 通讯作者 | Zheng ZJ |
| 中文摘要 | 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. |
| 收录类别 | CPCI(ISTP) |
| 会议网址 | http://dx.doi.org/10.1063/1.3452302 |
| 会议录 | ISCM II AND EPMESC XII, PTS 1 AND 2
 |
| 语种 | 英语 |
| ISSN号 | 0094-243X |
| ISBN号 | 978-0-7354-0778-7 |
| 源URL | [http://dspace.imech.ac.cn/handle/311007/44312]  |
| 专题 | 力学研究所_高温气体动力学国家重点实验室 |
| 通讯作者 | Zheng ZJ |
| 推荐引用方式 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]. 见:2nd International Symposium on Computational Mechanics. Hong Kong, PEOPLES R CHINA. NOV 30-DEC 03, 2009.http://dx.doi.org/10.1063/1.3452302. |
入库方式： OAI收割
来源：力学研究所
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