  We develop an efficient parallel multiscale method that bridges the atomistic
and mesoscale regimes, from nanometer to micron 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 continuum-based analytical solutions. Subsequently, we
simulate shear flows over polydimethylsiloxane (PDMS)-grafted 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 sliplength, in agreement with published results. Having validated the
MD-DPD coupling method, we simulate time-dependent flows past an endothelial
glycocalyx layer (EGL) in a microchannel. Coupled simulation results elucidate
the dynamics of 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.
