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Volume 144, 2010
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Mesoscale modelling of polyelectrolyte electrophoresis

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Abstract

The electrophoretic behaviour of flexible polyelectrolyte chains ranging from single monomers up to long fragments of a hundred repeat units is studied by a mesoscopic simulation approach. Abstracting from the atomistic details of the polyelectrolyte and the fluid, a coarse-grained molecular dynamics model connected to a mesoscopic fluid described by the Lattice-Boltzmann approach is used to investigate free-solution electrophoresis. Our study demonstrates the importance of hydrodynamic interactions for the electrophoretic motion of polyelectrolytes and quantifies the influence of surrounding ions. The length-dependence of the electrophoretic mobility can be understood by evaluating the scaling behavior of the effective charge and the effective friction. The perfect agreement of our results with experimental measurements shows that all chemical details and fluid structure can be safely neglected, and a suitable coarse-grained approach can yield an accurate description of the physics of the problem, provided that electrostatic and hydrodynamic interactions between all entities in the system, i.e., the polyelectrolyte, dissociated counterions, additional salt and the solvent, are properly accounted for. Our model is able to bridge the single molecule regime of a few nm up to macromolecules with contour lengths of more than 100 nm, a length scale that is currently not accessible to atomistic simulations.

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Publication details

The article was received on 30 Jan 2009, accepted on 20 Feb 2009 and first published on 10 Aug 2009


Article type: Paper
DOI: 10.1039/B902011J
Faraday Discuss., 2010,144, 57-70

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    Mesoscale modelling of polyelectrolyte electrophoresis

    K. Grass and C. Holm, Faraday Discuss., 2010, 144, 57
    DOI: 10.1039/B902011J

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