Concurrent coupling of atomistic simulation and mesoscopic hydrodynamics for flows over soft multi-functional surfaces

Wang, Yuying; Li, Zhen; Xu, Junbo; Yang, Chao; Karniadakis, George E.

doi:10.1039/c8sm02170h

Concurrent coupling of atomistic simulation and mesoscopic hydrodynamics for flows over soft multi-functional surfaces

Journal Article · Wed Feb 27 23:00:00 EST 2019 · Soft Matter

DOI:https://doi.org/10.1039/c8sm02170h· OSTI ID:1710202

Wang, Yuying ^[1]; Li, Zhen ^[2]; Xu, Junbo ^[2]; Yang, Chao ^[3]; Karniadakis, George E. ^[4]

Beijing Normal University
Brown University
Chinese Academy of Sciences
BROWN UNIVERSITY

We develop an e?cient 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 di?erent 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.

Research Organization:: Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)

Sponsoring Organization:: USDOE

DOE Contract Number:: AC05-76RL01830

OSTI ID:: 1710202

Report Number(s):: PNNL-SA-151287

Journal Information:: Soft Matter, Journal Name: Soft Matter Journal Issue: 8 Vol. 15

Country of Publication:: United States

Language:: English

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