Advanced Modeling of Ion Transport in Polymer and Polyelectrolyte-Modified Nanochannels and Nanopores

M. Tagliazucchi*, I. Szleifer

*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceedingChapter

1 Scopus citations


This chapter discusses our recent efforts to model the structure and transport properties of chemically modified nanopores and nanochannels using molecular theories. These theories can deal with the length and time scales relevant for ionic transport in these systems, while explicitly considering the relevant molecular details, such as the shape, charge, volume, and conformations of all chemical species, their intra and intermolecular interactions and the presence of coupled chemical equilibria. In the first part of the chapter, we introduce the reader to molecular theories to model nanochannels and nanopores in equilibrium and steady-state conditions and present a detailed explanation of their derivation and numerical implementation. In the second part, we discuss the application of the theories to different systems of interest: nanochannels modified by pH-responsive polyelectrolytes, nanopores modified by self-organized polymer layers, current-rectifying short nanopores, and nanochannel biosensors that bind proteins in solution.

Original languageEnglish (US)
Title of host publicationChemically Modified Nanopores and Nanochannels
PublisherElsevier Inc
Number of pages73
ISBN (Electronic)9780323413626
ISBN (Print)9780323401821
StatePublished - Jan 1 2017


  • Biosensor
  • Chemical equilibrium
  • Current rectification
  • Ion current
  • Molecular theory
  • Nanochannel
  • Nanopore
  • Nonequilibrium
  • Polyelectrolytes

ASJC Scopus subject areas

  • Engineering(all)
  • Materials Science(all)

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