Schematic of the multiscale approach employed to couple atomistic and continuum-based simulation techniques.
Illustration of the multiscale model and its variables.
DPD conservative force coefficient in MD units; .
Selection of by matching the two interparticle forces at the interface.
Transition from hard-core LJ to soft-core DPD interparticle force.
Implementation elements of the multiscale model.
Schematic of the computational setup for Poiseuille flow simulations.
Molecules/particles in the two layers after 1000 time steps.
System temperature in the two layers for the multiscale simulation.
Number of particles in the two layers and the total number of molecules/fine particles in the domain.
Density profile across the channel in the multiscale simulation.
Velocity profile across the channel from the multiscale model.
(Top) system temperature in the two layers with time and (bottom) velocity profile across the channel from the multiscale model with .
Velocity profiles for decreasing densities at .
Velocity profiles for different values of wall-fluid interaction ratio, .
Wall slip from the multiscale model.
Velocity profile across the channel; .
Computational setup for flow past a rough wall.
Velocity vectors for flow past rough wall from the multiscale simulation compared with full-scale MD simulation.
Steady velocity and density profiles at different axial locations; (a) , (b) , and (c) .
Computational efficiency as a function of coarse-graining factors.
Simulation parameters for Poiseuille flow simulations.
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