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
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
Indexed ByCPCI(ISTP)
Document Type会议论文
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.
Files in This Item: Download All
File Name/Size DocType Version Access License
010.pdf(314KB) 开放获取--View Download
Related Services
Recommend this item
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Zheng ZJ]'s Articles
[白以龙]'s Articles
Baidu academic
Similar articles in Baidu academic
[Zheng ZJ]'s Articles
[白以龙]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Zheng ZJ]'s Articles
[白以龙]'s Articles
Terms of Use
No data!
Social Bookmark/Share
File name: 010.pdf
Format: Adobe PDF
This file does not support browsing at this time

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.