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.
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28 July 2016
Research Article|
July 22 2016
Reducing spurious flow in simulations of electrokinetic phenomena
Georg Rempfer;
Georg Rempfer
a)
1Institute for Computational Physics (ICP),
University of Stuttgart
, Allmandring 3, 70569 Stuttgart, Germany
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Gary B. Davies;
Gary B. Davies
1Institute for Computational Physics (ICP),
University of Stuttgart
, Allmandring 3, 70569 Stuttgart, Germany
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Christian Holm
;
Christian Holm
1Institute for Computational Physics (ICP),
University of Stuttgart
, Allmandring 3, 70569 Stuttgart, Germany
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Joost de Graaf
Joost de Graaf
b)
2School of Physics and Astronomy,
University of Edinburgh
, Scotland, Edinburgh EH9 3JL, United Kingdom
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a)
Electronic mail: [email protected]
b)
Electronic mail: [email protected]
J. Chem. Phys. 145, 044901 (2016)
Article history
Received:
April 08 2016
Accepted:
June 29 2016
Citation
Georg Rempfer, Gary B. Davies, Christian Holm, Joost de Graaf; Reducing spurious flow in simulations of electrokinetic phenomena. J. Chem. Phys. 28 July 2016; 145 (4): 044901. https://doi.org/10.1063/1.4958950
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