0000000000141920
AUTHOR
Sauro Succi
Lattice Boltzmann versus Molecular Dynamics simulations of nanoscale hydrodynamic flows
A fluid flow in a simple dense liquid, passing an obstacle in a two-dimensional thin film geometry, is simulated by Molecular Dynamics (MD) computer simulation and compared to results of Lattice Boltzmann (LB) simulations. By the appropriate mapping of length and time units from LB to MD, the velocity field as obtained from MD is quantitatively reproduced by LB. The implications of this finding for prospective LB-MD multiscale applications are discussed.
Hydrokinetic simulations of nanoscopic precursor films in rough channels
We report on simulations of capillary filling of high-wetting fluids in nano-channels with and without obstacles. We use atomistic (molecular dynamics) and hydrokinetic (lattice-Boltzmann) approaches which point out clear evidence of the formation of thin precursor films, moving ahead of the main capillary front. The dynamics of the precursor films is found to obey a square-root law as the main capillary front, z^2(t) ~ t, although with a larger prefactor, which we find to take the same value for the different geometries (2D-3D) under inspection. The two methods show a quantitative agreement which indicates that the formation and propagation of thin precursors can be handled at a mesoscopic…
LATTICE–BOLTZMANN SIMULATION OF DENSE NANOFLOWS: A COMPARISON WITH MOLECULAR DYNAMICS AND NAVIER–STOKES SOLUTIONS
In a recent work, a dense fluid flow across a nanoscopic thin plate was simulated by means of Molecular Dynamics (MD) and Lattice Boltzmann (LB) methods. It was found that in order to recover quantitative agreement with MD results, the LB simulation must be pushed down to sub–nanoscopic scales, i.e. fractions of the range of molecular interactions. In this work, we point out that in this sub–nanoscopic regime, the LB method works outside the hydrodynamic limit at the level of a single cell spacing. A quantitative comparison with the Navier–Stokes (NS) solution shows however that LB and NS results are quite similar, thereby indicating that, apart for a small region past the plate, this nano…
Evidence of thin-film precursors formation in hydrokinetic and atomistic simulations of nano-channel capillary filling
We present hydrokinetic Lattice Boltzmann and Molecular Dynamics simulations of capillary filling of high-wetting fluids in nano-channels, which provide clear evidence of the formation of thin precursor films, moving ahead of the main capillary front. The dynamics of the precursor films is found to obey the Lucas-Washburn law as the main capillary front, z2(t) proportional to t, although with a larger prefactor, which we find to take the same value for both geometries under inspection. Both hydrokinetic and Molecular Dynamics approaches indicate a precursor film thickness of the order of one tenth of the capillary diameter. The quantitative agreement between the hydrokinetic and atomistic m…