Molecular control of ionic conduction in polymer nanopores
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Updated: Jun 14, 2026

Fine-tuning the Size and Minimizing the Noise of Solid-state Nanopores
Published on: October 31, 2013
Eduardo R Cruz-Chu1, Thorsten Ritz, Zuzanna S Siwy
1Beckman Institute for Advanced Science and Technology, University of Illinois, Urbana-Champaign, IL, USA.
Abstract:
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, we simulated the ion dynamics inside polymeric polyethylene terephthalate nanopores. For this purpose, we established a protocol to assemble atomic models of polymeric material into which we sculpted a nanopore model with the key features of experimental devices, namely a conical geometry and a negative surface charge density. Molecular dynamics simulations of ion currents through the pore show that the protonation state of the carboxyl group of exposed residues have a considerable effect on ion selectivity, by affecting ionic densities and electrostatic potentials inside the nanopores. The role of high concentrations of Ca2+ ions was investigated in detail.
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