CAS OpenIR
Concurrent coupling of atomistic simulation and mesoscopic hydrodynamics for flows over soft multi-functional surfaces
Wang, Yuying1,2,3; Li, Zhen2; Xu, Junbo1; Yang, Chao1,3; Karniadakis, George Em2
2019-02-28
Source PublicationSOFT MATTER
ISSN1744-683X
Volume15Issue:8Pages:1747-1757
AbstractWe develop an efficient parallel multiscale method that bridges the atomistic and mesoscale regimes, from nanometers to microns and beyond, via concurrent coupling of atomistic simulation and mesoscopic dynamics. In particular, we combine an all-atom molecular dynamics (MD) description for specific atomistic details in the vicinity of the functional surface with a dissipative particle dynamics (DPD) approach that captures mesoscopic hydrodynamics in the domain away from the functional surface. In order to achieve a seamless transition in dynamic properties we endow the MD simulation with a DPD thermostat, which is validated against experimental results by modeling water at different temperatures. We then validate the MD-DPD coupling method for transient Couette and Poiseuille flows, demonstrating that the concurrent MD-DPD coupling can resolve accurately the continuumbased analytical solutions. Subsequently, we simulate shear flows over grafted polydimethylsiloxane (PDMS) surfaces (polymer brushes) for various grafting densities, and investigate the slip flow as a function of the shear stress. We verify that a "universal'' power law exists for the slip length, in agreement with published results. Having validated the MD-DPD coupling method, we simulate timedependent flows past an endothelial glycocalyx layer (EGL) in a microchannel. Coupled simulation results elucidate the dynamics of the EGL changing from an equilibrium state to a compressed state under shear by aligning the molecular structures along the shear direction. MD-DPD simulation results agree well with results of a single MD simulation, but with the former more than two orders of magnitude faster than the latter for system sizes above one micron.
DOI10.1039/c8sm02170h
Language英语
WOS KeywordDISSIPATIVE PARTICLE DYNAMICS ; ENDOTHELIAL GLYCOCALYX ; TRANSPORT-PROPERTIES ; DRUG-DELIVERY ; BLOOD-FLOW ; CONTINUUM ; PDMS ; NANOFILTRATION ; PERMEABILITY ; MEMBRANES
Funding ProjectNational Natural Science Foundation of China[21878298] ; National Natural Science Foundation of China[11602133] ; National Institutes of Health (NIH)[U01HL114476] ; National Institutes of Health (NIH)[U01HL116323] ; DOE PhILMs project[DE-SC0019453] ; U.S. Army Research Laboratory[W911NF-12-2-0023] ; Chinese Scholarship Council (CSC)
WOS Research AreaChemistry ; Materials Science ; Physics ; Polymer Science
WOS SubjectChemistry, Physical ; Materials Science, Multidisciplinary ; Physics, Multidisciplinary ; Polymer Science
Funding OrganizationNational Natural Science Foundation of China ; National Institutes of Health (NIH) ; DOE PhILMs project ; U.S. Army Research Laboratory ; Chinese Scholarship Council (CSC)
WOS IDWOS:000459482400019
PublisherROYAL SOC CHEMISTRY
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Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/28100
Collection中国科学院过程工程研究所
Corresponding AuthorLi, Zhen; Yang, Chao
Affiliation1.Chinese Acad Sci, Inst Proc Engn, CAS Key Lab Green Proc & Engn, Beijing 100190, Peoples R China
2.Brown Univ, Div Appl Math, Providence, RI 02912 USA
3.Univ Chinese Acad Sci, Sch Chem Engn, Beijing 100049, Peoples R China
Recommended Citation
GB/T 7714
Wang, Yuying,Li, Zhen,Xu, Junbo,et al. Concurrent coupling of atomistic simulation and mesoscopic hydrodynamics for flows over soft multi-functional surfaces[J]. SOFT MATTER,2019,15(8):1747-1757.
APA Wang, Yuying,Li, Zhen,Xu, Junbo,Yang, Chao,&Karniadakis, George Em.(2019).Concurrent coupling of atomistic simulation and mesoscopic hydrodynamics for flows over soft multi-functional surfaces.SOFT MATTER,15(8),1747-1757.
MLA Wang, Yuying,et al."Concurrent coupling of atomistic simulation and mesoscopic hydrodynamics for flows over soft multi-functional surfaces".SOFT MATTER 15.8(2019):1747-1757.
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