Molecular Simulation of Aqueous Electrolytes in Silica Nanochannels

Author

Jiandong Zhou, University of Tennessee - Knoxville

Date of Award

8-2002

Degree Type

Thesis

Degree Name

Master of Science

Major

Chemical Engineering

Major Professor

Hank D. Cochran

Committee Members

Shengting Cui, David J. Keffer, John R. Collier

Abstract

Aqueous electrolytes, NaCl and CaCl₂, in silica nanochannels with radius ranging from 0.67 nm to 1.5 nm were simulated with the molecular dynamics technique. An atomistic wall model and the SPC/E water model were used in the simulations. The effects of radius and charge on the wall surface of the nanochannel were studied. The self-diffusivity of water molecules and ions along the axial direction of nanochannel was calculated. It was shown that water molecules form different layers when the radius of the nanochannel changes. The effects of the wall on the movement of water molecules and ions are related to the radius of the nanochannel. The charges on the wall surface exert little influence on water molecules and chloride ions while effect positive ions greatly. Surface charges were neutralized by positive ions, which were essentially immobilized at the surface charge sites.

Recommended Citation

Zhou, Jiandong, "Molecular Simulation of Aqueous Electrolytes in Silica Nanochannels. " Master's Thesis, University of Tennessee, 2002.
https://trace.tennessee.edu/utk_gradthes/2070