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| A dynamic coupling model for hybrid atomistic-continuum computations | |
Wang YC(王银春); He GW(何国威) ; He, GW (reprint author), Chinese Acad Sci, Inst Mech, LNM, Beijing 100080, Peoples R China.
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| Source Publication | Chemical Engineering Science
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| 2007 | |
| Volume | 62Issue:13Pages:3574-3579 |
| ISSN | 0009-2509 |
| Abstract | A dynamic coupling model is developed for a hybrid atomistic-continuum computation in micro- and nano-fluidics. In the hybrid atomistic-continuum computation, a molecular dynamics (MD) simulation is utilized in one region where the continuum assumption breaks down and the Navier-Stokes (NS) equations are used in another region where the continuum assumption holds. In the overlapping part of these two regions, a constrained particle dynamics is needed to couple the MD simulation and the NS equations. The currently existing coupling models for the constrained particle dynamics have a coupling parameter, which has to be empirically determined. In the present work, a novel dynamic coupling model is introduced where the coupling parameter can be calculated as the computation progresses rather than inputing a priori. The dynamic coupling model is based on the momentum constraint and exhibits a correct relaxation rate. The results from the hybrid simulation on the Couette flow and the Stokes flow are in good agreement with the data from the full MD simulation and the solutions of the NS equations, respectively. (c) 2007 Elsevier Ltd. All rights reserved. |
| Keyword | Dynamic Coupling Hybrid Method Microfluidics Molecular Dynamics Particle Dynamics Flow Fluid |
| DOI | 10.1016/j.ces.2006.12.093 |
| Indexed By | SCI ; EI |
| Language | 英语 |
| WOS ID | WOS:000247769200023 |
| WOS Keyword | PARTICLE DYNAMICS ; FLOW ; FLUID |
| WOS Research Area | Engineering |
| WOS Subject | Engineering, Chemical |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://dspace.imech.ac.cn/handle/311007/33969 |
| Collection | 力学所知识产出(1956-2008) |
| Corresponding Author | He, GW (reprint author), Chinese Acad Sci, Inst Mech, LNM, Beijing 100080, Peoples R China. |
| Recommended Citation GB/T 7714 | Wang YC,He GW,He, GW . A dynamic coupling model for hybrid atomistic-continuum computations[J]. Chemical Engineering Science,2007,62,13,:3574-3579. |
| APA | 王银春,何国威,&He, GW .(2007).A dynamic coupling model for hybrid atomistic-continuum computations.Chemical Engineering Science,62(13),3574-3579. |
| MLA | 王银春,et al."A dynamic coupling model for hybrid atomistic-continuum computations".Chemical Engineering Science 62.13(2007):3574-3579. |
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