Estimation of zeta potentials of titania nanoparticles by molecular simulation

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Title: Estimation of zeta potentials of titania nanoparticles by molecular simulation
Authors: English, Niall J.
Long, William F.
Permanent link: http://hdl.handle.net/10197/2533
Date: Oct-2009
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.
Funding Details: Science Foundation Ireland
Type of material: Journal Article
Publisher: Elsevier
Copyright (published version): 2009 Elsevier B.V.
Keywords: NanoparticlesTitaniaZeta potentialElectrostatic potentialMolecular dynamicsPoisson–BoltzmannElectrophoresisElectric field
Subject LCSH: Nanoparticles
Titanium dioxide
Zeta potential
Molecular dynamics
DOI: 10.1016/j.physa.2009.06.026
Language: en
Status of Item: Peer reviewed
Appears in Collections:Solar Energy Conversion (SEC) Cluster Research Collection
Chemical and Bioprocess Engineering Research Collection

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