Jump to main content
Jump to site search

Volume 143, 2009
Previous Article Next Article

Molecular control of ionic conduction in polymer nanopores

Author affiliations


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.

Back to tab navigation

Supplementary files

Article information

30 Mar 2009
14 Apr 2009
First published
27 Jul 2009

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

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

Social activity

Search articles by author