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Volume 143, 2009
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Molecular control of ionic conduction in polymer nanopores

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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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Submitted
30 Mar 2009
Accepted
14 Apr 2009
First published
27 Jul 2009

Faraday Discuss., 2009,143, 47-62
Article type
Paper

Molecular control of ionic conduction in polymer nanopores

E. R. Cruz-Chu, T. Ritz, Z. S. Siwy and K. Schulten, Faraday Discuss., 2009, 143, 47
DOI: 10.1039/B906279N

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