Multiscale flow simulation of water past a fullerene

K. Ritos; E. M. Kotsalis; J. H. Walther; Y. Ding; M. Praprotnik; P. Koumoutsakos

Multiscale flow simulation of water past a fullerene

K. Ritos, E. M. Kotsalis, J. H. Walther, Y. Ding, M. Praprotnik, P. Koumoutsakos

Mechanical And Aerospace Engineering

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Abstract

We present a three-dimensional multiscale flow simulation of water past a buckyball. We employ the Schwarz alternating method to couple molecular dynamics of liquid water and the C540 fullerene with the Lattice-Boltzmann (LB) description of the Navier- Stokes (NS) equations. Our approach allows for studying nanoscale flow phenomena that are out of scope of the pure atomistic simulation.

Original language	English
Pages (from-to)	212
Number of pages	1
Journal	European Cells and Materials
Volume	20
Issue number	Suppl. 3
Publication status	Published - 2010

Keywords

molecular dynamics
water
nanoscale flows

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title = "Multiscale flow simulation of water past a fullerene",

abstract = "We present a three-dimensional multiscale flow simulation of water past a buckyball. We employ the Schwarz alternating method to couple molecular dynamics of liquid water and the C540 fullerene with the Lattice-Boltzmann (LB) description of the Navier- Stokes (NS) equations. Our approach allows for studying nanoscale flow phenomena that are out of scope of the pure atomistic simulation.",

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T1 - Multiscale flow simulation of water past a fullerene

AU - Ritos, K.

AU - Kotsalis, E. M.

AU - Walther, J. H.

AU - Ding, Y.

AU - Praprotnik, M.

AU - Koumoutsakos, P.

PY - 2010

Y1 - 2010

N2 - We present a three-dimensional multiscale flow simulation of water past a buckyball. We employ the Schwarz alternating method to couple molecular dynamics of liquid water and the C540 fullerene with the Lattice-Boltzmann (LB) description of the Navier- Stokes (NS) equations. Our approach allows for studying nanoscale flow phenomena that are out of scope of the pure atomistic simulation.

AB - We present a three-dimensional multiscale flow simulation of water past a buckyball. We employ the Schwarz alternating method to couple molecular dynamics of liquid water and the C540 fullerene with the Lattice-Boltzmann (LB) description of the Navier- Stokes (NS) equations. Our approach allows for studying nanoscale flow phenomena that are out of scope of the pure atomistic simulation.

KW - molecular dynamics

KW - water

KW - nanoscale flows

UR - https://www.ecmjournal.org/

M3 - Article

SN - 1473-2262

VL - 20

SP - 212

JO - European Cells and Materials

JF - European Cells and Materials

IS - Suppl. 3

ER -

Multiscale flow simulation of water past a fullerene

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