Abstract

Using a hierarchical multiscale methodology to compute ion transport in nanoscale silica channels, we show that the partial charges from quantum calculations significantly alter transport properties and I-V characteristics of electrolytes in confined geometries. Molecular dynamics simulations performed with the partial charges computed from quantum calculations show a good agreement with recent experimental results for an α- quartz-water interface. Though net surface charge density is zero, electroosmotic flow is observed because of oscillations in ionic density that creates a local net charge density.

Original languageEnglish (US)
Title of host publicationMicro Total Analysis Systems - Proceedings of MicroTAS 2005 Conference
Subtitle of host publication9th International Conference on Miniaturized Systems for Chemistry and Life Sciences
PublisherTransducer Research Foundation
Pages733-735
Number of pages3
ISBN (Print)0974361119, 9780974361116
StatePublished - Jan 1 2005
Event9th International Conference on Miniaturized Systems for Chemistry and Life Sciences, MicroTAS 2005 - Boston, MA, United States
Duration: Oct 9 2005Oct 13 2005

Publication series

NameMicro Total Analysis Systems - Proceedings of MicroTAS 2005 Conference: 9th International Conference on Miniaturized Systems for Chemistry and Life Sciences
Volume1

Other

Other9th International Conference on Miniaturized Systems for Chemistry and Life Sciences, MicroTAS 2005
CountryUnited States
CityBoston, MA
Period10/9/0510/13/05

Keywords

  • Electro-osmosis
  • Molecular dynamics
  • Multiscale
  • Quantum charges

ASJC Scopus subject areas

  • Chemical Engineering (miscellaneous)
  • Bioengineering

Fingerprint Dive into the research topics of 'Simulation of electrokinetic transport in silica nanochannels'. Together they form a unique fingerprint.

Cite this