Continuum simulations of water flow past fullerene molecules

A. Popadic, M. Praprotnik, P. Koumoutsakos, Jens Honore Walther

Research output: Contribution to journalJournal articleResearchpeer-review

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 toatomistic simulations.
Original languageEnglish
JournalEuropean Physical Journal. Special Topics
Volume224
Issue number12
Pages (from-to)2321-2330
ISSN1951-6355
DOIs
Publication statusPublished - 2015

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