Volume 209, 2018

Driven water/ion transport through narrow nanopores: a molecular dynamics perspective

Abstract

Atomistic Molecular Dynamics (MD) simulations provide numerous insights into the process whereby water is driven through a narrow nanopore (diameter on the order of a few water molecules) by application of hydrostatic pressure. If there are ions in the water, e.g., from dissolved salt, these may be swept along with the flowing water. If the surface of the nanopore is charged, electrostatic interaction between the surface charges and the ions as well as with partial charges on the water molecules will influence the details of the water/ion flow through the channel. Water and ion permeability depend on the geometry of the channel and the degree to which it is charged. Interesting collective features of the water molecules such as water wires that form along the pore axis and rings of water molecules that can insert into the pore perpendicular to the channel axis strongly influence the permeation process, thus emphasizing the importance of molecular level interactions in the mechanism of water and ion flow through conduits with dimensions on the molecular scale.

Graphical abstract: Driven water/ion transport through narrow nanopores: a molecular dynamics perspective

Associated articles

Article information

Article type
Paper
Submitted
04 Apr 2018
Accepted
30 Apr 2018
First published
30 Apr 2018

Faraday Discuss., 2018,209, 249-257

Author version available

Driven water/ion transport through narrow nanopores: a molecular dynamics perspective

R. D. Coalson, Faraday Discuss., 2018, 209, 249 DOI: 10.1039/C8FD00073E

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