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In the present paper, molecular dynamics simulations are performed to explore the effects of wall lattice-fluid interactions on the hydrodynamic characteristics in nanochannels. Couette and Poiseuille flows of liquid argon with channel walls of face-centered cubic (fcc) lattice structure are employed as the model configurations. Truncated and shifted Lennard-Jones (LJ) 12-6 potentials for evaluations of fluid-fluid and wall-fluid interactions, and a nonlinear spring potential for wall-wall interaction, are used as interatomistic or molecular models. The hydrodynamics at various flow orientation angles with respect to channel walls of lattice planes (111), (100), and (110) are explored. The present work discloses that the effects of key parameters, such as wall density, lattice plane, flow orientation, and LJ interaction energy, have a very significant impact on the nanochannel flow characteristics. The related interfacial phenomena and the underlying physical mechanisms are explored and interpreted. These results are significant in the understanding of nanoscale hydrodynamics, as well as in various applications where an accurate nanoscale flow rate control is necessary.

The present study deals with multiscale simulation of the fluid flows in nano/mesoscale channels. A hybrid molecular dynamics (MD)-continuum simulation with the principle of crude constrained Lagrangian dynamics for data exchange between continuum and MD regions is performed to resolve the Couette and Poiseuille flows. Unlike the smaller channel heights, H < 50r (r is the molecular length scale, r % 0.34 nm for liquid Ar), considered in the previous works, this study deals with nano/mesoscale channels with height falling into the range of 44r £ H £ 400r, i.e., O(10)-O(10 2 ) nm. The major concerns are: (1) to alleviate statistic fluctuations so as to improve convergence characteristics of the hybrid simulation-a novel treatment for evaluation of force exerted on individual particle is proposed and its effectiveness is demonstrated; (2) to explore the appropriate sizes of the pure MD region and the overlap region for hybrid MDcontinuum simulations-the results disclosed that, the pure MD region of at least 12r and the overlap region of the height 10r have to be used in this class of hybrid MDcontinuum simulations; and (3) to investigate the influences of channel height on the predictions of the flow field and the slip length-a slip length correlation is formulated and the effects of channel size on the flow field and the slip length are discussed.

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