Molecular simulations of the piezoionic effect.

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.