TCB Publications - Abstract

Eduardo R. Cruz-Chu, Thorsten Ritz, Zuzanna S. Siwy, and Klaus Schulten. Molecular control of ionic conduction in polymer nanopores. Faraday Discussion, 143:47-62, 2009. (PMC: 2907245)

CRUZ2009A Polymeric nanopores show unique transport properties and have attracted a great deal of scientific interest as a test system to study ionic and molecular transport at the nanoscale. By means of all-atom molecular dynamics (MD), we studied the ion dynamics inside polymeric polyethylene terephthalate (PET) nanopores. To carry out these MD simulations, we established a collapsing-annealing protocol to assemble periodic atomic models of polymeric materials and built a PET nanopore model that replicates the key features of experimental devices, namely the conical geometry and the negative surface charge density. Our MD simulations showed that the protonation state of the carboxyl group of exposed PET residues had a considerable effect on the ion selectivity, affecting the ionic densities and electrostatic potentials inside the nanopores. The effects of high concentrations of Ca$^{2+}$ ions within the pore are investigated in detail, so as gain insight into possible charge inversion effects, as have been reported in experiments.

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