Estimation of zeta potentials of titania nanoparticles by molecular simulation

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Show simple item record English, Niall J. Long, William F. 2010-10-26T13:54:46Z 2010-10-26T13:54:46Z 2009 Elsevier B.V. en 2009-10
dc.identifier.citation Physica A en
dc.identifier.issn 0378-4371
dc.description.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. en
dc.description.sponsorship Science Foundation Ireland en
dc.format.extent 193632 bytes
dc.format.mimetype application/pdf
dc.language.iso en en
dc.publisher Elsevier en
dc.rights All rights reserved en
dc.subject Nanoparticles en
dc.subject Titania en
dc.subject Zeta potential en
dc.subject Electrostatic potential en
dc.subject Molecular dynamics en
dc.subject Poisson–Boltzmann en
dc.subject Electrophoresis en
dc.subject Electric field en
dc.subject.lcsh Nanoparticles en
dc.subject.lcsh Titanium dioxide en
dc.subject.lcsh Zeta potential en
dc.subject.lcsh Molecular dynamics en
dc.title Estimation of zeta potentials of titania nanoparticles by molecular simulation en
dc.type Journal Article en
dc.internal.availability Full text available en
dc.internal.webversions en
dc.status Peer reviewed en
dc.identifier.volume 388 en
dc.identifier.issue 19 en
dc.identifier.startpage 4091 en
dc.identifier.endpage 4096 en
dc.identifier.doi 10.1016/j.physa.2009.06.026
dc.neeo.contributor English|Niall J.|aut| en
dc.neeo.contributor Long|William F.|aut| en
dc.description.othersponsorship Irish Centre for High End Computing en
dc.description.othersponsorship Ireland Canada University Foundation en
dc.description.admin au OR 26/10/10 en

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