Towards Ion Channel Based Nanofluidic Devices: Simulations of Water and Electrolyte Transport in Nanotubes and Channels

Finally, we demonstrate a hierarchical multiscale framework that consists of quantum calculations, molecular dynamics simulations and continuum theory that can be used to model electrolytic transport in micro-nano interconnect devices. Effects of nanoscale confinement and partial charges, that stem from quantum calculations, are investigated in silica slit channels filled with 1 M KCl at the point of zero charge. Oscillations in concentration profiles of K+ and Cl- ions give rise to an electroosmotic flow in the presence of an external electric field indicating the presence of an electric double layer at net zero surface charge, contrary to the expectations from classical continuum theory. I-V curves in a channel-bath system using ionic mobilities from molecular dynamics simulations were significantly different with and without considering the effect of quantum charges for channels widths less than 4 nm.

Name thesis:degree_name

Ph.D.

Level thesis:degree_level

Dissertation

Discipline thesis:degree_discipline

Mechanical Engineering

Grantor

University of Illinois at Urbana-Champaign

Year dc:date

2015

Author dc:creator

• Joseph, Sony

Contributors dc:contributor

• Aluru, Narayana R.

• Physics, Fluid and Plasma

Language dc:language

eng

Identifier

(MiAaPQ)AAI3337814

OAI identifier oai:identifier

oai:www.ideals.illinois.edu:2142/83916