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.
University of Illinois - Urbana-Champaign
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University of Illinois at Urbana-Champaign