The European Physical Journal Special Topics

, Volume 224, Issue 12, pp 2321–2330

Continuum simulations of water flow past fullerene molecules

  • A. Popadić
  • M. Praprotnik
  • P. Koumoutsakos
  • J. H. Walther
Regular Article A. Representation of Molecular Systems Across Scales

DOI: 10.1140/epjst/e2015-02414-y

Cite this article as:
Popadić, A., Praprotnik, M., Koumoutsakos, P. et al. Eur. Phys. J. Spec. Top. (2015) 224: 2321. doi:10.1140/epjst/e2015-02414-y
Part of the following topical collections:
  1. Discussion and Debate: Recurrent Problems in Scale Bridging Techniques in Molecular Simulation – What are the Current Options?

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.

Copyright information

© EDP Sciences and Springer 2015

Authors and Affiliations

  • A. Popadić
    • 1
  • M. Praprotnik
    • 1
  • P. Koumoutsakos
    • 2
  • J. H. Walther
    • 2
    • 3
  1. 1.Laboratory for Molecular ModelingNational Institute of ChemistryLjubljanaSlovenia
  2. 2.Chair of Computational ScienceETH ZurichZurichSwitzerland
  3. 3.Department of Mechanical EngineeringTechnical University of DenmarkKgs. LyngbyDenmark