IMECH-IR  > 高温气体动力学国家重点实验室
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)
Source PublicationISCM II AND EPMESC XII, PTS 1 AND 2
2010
Pages917-922
Conference Name2nd International Symposium on Computational Mechanics
Conference DateNOV 30-DEC 03, 2009
Conference PlaceHong Kong, PEOPLES R CHINA
AbstractThe 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.
KeywordMolecular Simulations Multiple-time Scale Problem Cold Potential Well
ISBN978-0-7354-0778-7
URL查看原文
Indexed ByCPCI(ISTP)
Language英语
Document Type会议论文
Identifierhttp://dspace.imech.ac.cn/handle/311007/44312
Collection高温气体动力学国家重点实验室
Corresponding AuthorZheng 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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