Eur. Phys. J. Special Topics 224, 2321-2330 (2015)
https://doi.org/10.1140/epjst/e2015-02414-y

Regular Article

Continuum simulations of water flow past fullerene molecules

¹ Laboratory for Molecular Modeling, National Institute of Chemistry, Hajdrihova 19, 1001 Ljubljana, Slovenia
² Chair of Computational Science, ETH Zurich, Clausiusstrasse 33, 8092 Zurich, Switzerland
³ Department of Mechanical Engineering, Technical University of Denmark, 2800 Kgs. Lyngby, Denmark

^a e-mail: praprot@cmm.ki.si
^b e-mail: petros@ethz.ch
^c e-mail: jhw@mek.dtu.dk

Received: 20 March 2015
Revised: 5 May 2015
Published online: 22 June 2015

Abstract

We present continuum simulations of water flow past fullerene molecules. The governing Navier-Stokes equations are complemented with the Navier slip boundary condition with a slip length that is extracted from related molecular dynamics simulations. We find that several quantities of interest as computed by the present model are in good agreement with results from atomistic and atomistic-continuum simulations at a fraction of the cost. We simulate the flow past a single fullerene and an array of fullerenes and demonstrate that such nanoscale flows can be computed efficiently by continuum flow solvers, allowing for investigations into spatiotemporal scales inaccessible to atomistic simulations.