Coupling Lattice Boltzmann with Atomistic Dynamics for the multiscale simulation of nano-biological flows

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dc.creatorFyta, Maria
dc.creatorMelchionna, Simone
dc.creatorKaxiras, Efthimios
dc.creatorSucci, Sauro
dc.date2007-10-05
dc.date.accessioned2026-07-07T09:23:11Z
dc.date.available2026-07-07T09:23:11Z
dc.descriptionWe describe a recent multiscale approach based on the concurrent coupling of constrained molecular dynamics for long biomolecules with a mesoscopic lattice Boltzmann treatment of solvent hydrodynamics. The multiscale approach is based on a simple scheme of exchange of space-time information between the atomistic and mesoscopic scales and is capable of describing self-consistent hydrodynamic effects on molecular motion at a computational cost which scales linearly with both solute size and solvent volume. For an application of our multiscale method, we consider the much studied problem of biopolymer translocation through nanopores: we find that the method reproduces with remarkable accuracy the statistical scaling behavior of the translocation process and provides valuable insight into the cooperative aspects of biopolymer and hydrodynamic motion.
dc.description10 pages, 9 figures, to appear in Computing in Science and Engineering
dc.identifierhttps://arxiv.org/abs/0710.1272
dc.identifierhttp://arxiv.org/abs/0710.1272
dc.identifierMarch/April issue, p.21 (2008)
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/155639
dc.subjectBiological Physics
dc.subjectFluid Dynamics
dc.titleCoupling Lattice Boltzmann with Atomistic Dynamics for the multiscale simulation of nano-biological flows
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