Reducing spurious flow in simulations of electrokinetic phenomena

Georg Rempfer, Gary B. Davies, Christian Holm, Joost De Graaf

Research output: Contribution to journalArticleAcademicpeer-review

Abstract

Electrokinetic transport phenomena can strongly influence the behaviour of macromolecules and colloidal particles in solution, with applications in, e.g., DNA translocation through nanopores, electro-osmotic flow in nanocapillaries, and electrophoresis of charged macromolecules. Numerical simulations are an important tool to investigate these electrokinetic phenomena, but are often plagued by spurious fluxes and spurious flows that can easily exceed physical fluxes and flows. Here, we present a method that reduces one of these spurious currents, spurious flow, by several orders of magnitude. We demonstrate the effectiveness and generality of our method for both the electrokinetic lattice-Boltzmann and finite-element-method based algorithms by simulating a charged sphere in an electrolyte solution and flow through a nanopore. We also show that previous attempts to suppress these spurious currents introduce other sources of error.

Original languageEnglish
Article number044901
JournalJournal of Chemical Physics
Volume145
Issue number4
DOIs
Publication statusPublished - 28 Jul 2016

Bibliographical note

Funding Information:
further The SFB716, TPC.5, and J.d.G. gratefully acknowledges financial support by an NWO Rubicon Grant (No. 680501210).

Publisher Copyright:
© 2016 Author(s).

Funding

further The SFB716, TPC.5, and J.d.G. gratefully acknowledges financial support by an NWO Rubicon Grant (No. 680501210).

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