Abstract
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 language | English (US) |
|---|---|
| Title of host publication | Chemically Modified Nanopores and Nanochannels |
| Publisher | Elsevier, Inc. |
| Pages | 131-203 |
| Number of pages | 73 |
| ISBN (Electronic) | 9780323413626 |
| ISBN (Print) | 9780323401821 |
| DOIs | |
| State | Published - 2017 |
Keywords
- Biosensor
- Chemical equilibrium
- Current rectification
- Ion current
- Molecular theory
- Nanochannel
- Nanopore
- Nonequilibrium
- Polyelectrolytes
ASJC Scopus subject areas
- General Engineering
- General Materials Science