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Estimation of zeta potentials of titania nanoparticles by molecular simulation
Author(s)
Date Issued
2009-10
Date Available
2010-10-26T13:54:46Z
Abstract
Non-equilibrium molecular dynamics (NEMD) simulations have been performed for static electric fields for a range of positively charged spherical rutile–titania nanoparticles with radii of 1.5 to 2.9 nm for two different salt concentrations in water, in order to simulate electrophoresis directly. Using the observed limiting drag velocities, Helmholtz–Smoluchowski (HS) theory was used to estimate their ζ potentials. These estimates were compared to values from numerical solution of the non-linear Poisson–Boltzmann (PB) equation for representative configurations of the nanoparticles, in addition to idealised analytic and Debye–Hückel (DH) solutions about spherical particles of the same geometry and charge state, for the given salt concentrations. It was found that reasonable agreement was obtained between the various approaches, with the NEMD-HS results some 15%–15% smaller than the numerical PB results for more highly charged nanoparticles.
Sponsorship
Science Foundation Ireland
Other Sponsorship
Irish Centre for High End Computing
Ireland Canada University Foundation
Type of Material
Journal Article
Publisher
Elsevier
Journal
Physica A
Volume
388
Issue
19
Start Page
4091
End Page
4096
Copyright (Published Version)
2009 Elsevier B.V.
Subject – LCSH
Nanoparticles
Titanium dioxide
Zeta potential
Molecular dynamics
Web versions
Language
English
Status of Item
Peer reviewed
ISSN
0378-4371
This item is made available under a Creative Commons License
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