Multiscale simulation of thin-film lubrication: Free-energy-corrected coarse graining
文献类型：期刊论文
| 作者 | Wu ZB(武作兵) ; Zeng XC
|
| 刊名 | Physical Review E
 |
| 出版日期 | 2014-09-04 |
| 卷号 | 90期号:3页码:033303 |
| 通讯作者邮箱 | wuzb@lnm.imech.ac.cn |
| 关键词 | QUASI-CONTINUUM METHOD FINITE-TEMPERATURE NONZERO TEMPERATURE SOLID SYSTEMS CRYSTALS MODEL |
| ISSN号 | 1539-3755 |
| 产权排序 | [Wu, Z. -B.] Chinese Acad Sci, LNM, Inst Mech, Beijing 100190, Peoples R China; [Zeng, X. C.] Univ Nebraska, Dept Chem, Lincoln, NE 68583 USA |
| 通讯作者 | 武作兵 |
| 合作状况 | 国际 |
| 中文摘要 | The quasicontinuum method was previously extended to the nonzero temperature conditions by implementing a free-energy correction on non-nodal atoms in coarse-grained solid systems to avoid the dynamical constraint, [Diestler, Wu, and Zeng, J. Chem. Phys. 121, 9279 (2004)]. In this paper, we combine the extended quasicontinuum method and an atomistic simulation to treat the monolayer film lubrication with elastic (nonrigid) substrates. It is shown that the multiscale method with the coarse-graining local elements in the merging regions between the atomistic and continuous descriptions of the substrates can reasonably predict the shear stress profile, the mean separation curve, and the transverse stress profile in the fully atomistic simulation for the tribological system. Moreover, when the nonlocal elements are placed in the merging regions, the inhomogeneous solid atoms in the near regions covered by the cut-off circles of the nonlocal elements replace the homogeneous ones at the equilibrium configuration for the free-energy correction on the non-nodal atoms. The treatment can cause an unphysical sliding between the near and far regions of the upper substrate. It is shown that if the free-energy correction on the non-nodal atoms in the coarse-grained merging regions is removed, the multiscale method can still well reproduce the shear stress profile, the mean separation curve, and the transverse stress profile obtained from the fully atomistic simulation for the system. |
| 分类号 | 一类 |
| 收录类别 | SCI ; EI |
| 资助信息 | One of the authors (Z.-B.W.) thanks the National Science Foundation of China for partial support through the Grants No. 11172310, No. 11472284, and the IMECHCAS SHENTENG-1800 and SCCAS SHENTENG-7000 research computing facilities for assisting in the computation. |
| 原文出处 | http://dx.doi.org/10.1103/PhysRevE.90.033303 |
| 语种 | 英语 |
| WOS记录号 | WOS:000341266200005 |
| 公开日期 | 2014-09-05 |
| 源URL | [http://dspace.imech.ac.cn/handle/311007/49043]  |
| 专题 | 力学研究所_非线性力学国家重点实验室 |
| 推荐引用方式 GB/T 7714 | Wu ZB,Zeng XC. Multiscale simulation of thin-film lubrication: Free-energy-corrected coarse graining[J]. Physical Review E,2014,90(3):033303. |
| APA | Wu ZB,&Zeng XC.(2014).Multiscale simulation of thin-film lubrication: Free-energy-corrected coarse graining.Physical Review E,90(3),033303. |
| MLA | Wu ZB,et al."Multiscale simulation of thin-film lubrication: Free-energy-corrected coarse graining".Physical Review E 90.3(2014):033303. |
入库方式： OAI收割
来源：力学研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。