Molecular simulations of the piezoionic effect

Soft Matter
Vasilii TriandafilidiJörg Rottler

Abstract

We present a molecular dynamics study of two polyelectrolyte gels with different degrees of ionization coupled in a slab geometry. Our simulations show that a pressure gradient emerges between the two gels that results in the buildup of a Nernst-Donnan potential. This methodology is reverse to experiments of the piezoionic or mechanoelectric effect, in which an electric potential gradient appears upon application of a pressure gradient to a hydrogel. The Nernst-Donnan potential at the interface is found to scale linearly with temperature with the coefficient of proportionality given by the fraction of concentrations of the uncondensed counterions. We show that the potential difference can also be expressed as a linear function of the lateral pressure, thus providing a molecular interpretation of the piezoionic effect.

References

Feb 1, 1996·Journal of Molecular Graphics·W HumphreyK Schulten
Aug 9, 2003·Physical Review Letters·Qiliang Yan, Juan J de Pablo
Mar 12, 2004·The European Physical Journal. E, Soft Matter·S Schneider, P Linse
Jan 23, 2010·Nature Materials·Martien A Cohen StuartSergiy Minko
Apr 19, 2011·Journal of Computational Chemistry·Naveen Michaud-AgrawalOliver Beckstein
Sep 15, 2011·The Journal of Chemical Physics·Manuel Quesada-PérezAlberto Martín-Molina
Jul 5, 2012·The Journal of Chemical Physics·Manuel Quesada-PérezAlberto Martín-Molina
Mar 28, 2017·Science Advances·Mirza Saquib SarwarJohn David Wyndham Madden

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PyGels
VMD
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