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We develop an efficient parallel multiscale method that bridges the atomisticand mesoscale regimes, from nanometer to micron and beyond, via concurrentcoupling of atomistic simulation and mesoscopic dynamics. In particular, wecombine an all-atom molecular dynamics (MD) description for specific atomisticdetails in the vicinity of the functional surface, with a dissipative particledynamics (DPD) approach that captures mesoscopic hydrodynamics in the domainaway from the functional surface. In order to achieve a seamless transition indynamic properties we endow the MD simulation with a DPD thermostat, which isvalidated against experimental results by modeling water at differenttemperatures. We then validate the MD-DPD coupling method for transient Couetteand Poiseuille flows, demonstrating that the concurrent MD-DPD coupling canresolve accurately the continuum-based analytical solutions. Subsequently, wesimulate shear flows over polydimethylsiloxane (PDMS)-grafted surfaces (polymerbrushes) for various grafting densities, and investigate the slip flow as afunction of the shear stress. We verify that a "universal" power law exists forthe sliplength, in agreement with published results. Having validated theMD-DPD coupling method, we simulate time-dependent flows past an endothelialglycocalyx layer (EGL) in a microchannel. Coupled simulation results elucidatethe dynamics of EGL changing from an equilibrium state to a compressed stateunder 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 latterfor system sizes above one micron.

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