Estimation of zeta potentials of titania nanoparticles by molecular simulation

Niall J. English and William F. Long

Physica A: Statistical Mechanics and its Applications, 2009, vol. 388, issue 19, 4091-4096

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.

Keywords: Nanoparticles; Titania; Zeta potential; Electrostatic potential; Molecular dynamics; Poisson–Boltzmann; Electrophoresis; Electric field (search for similar items in EconPapers)
Date: 2009
References: View complete reference list from CitEc
Citations:

Downloads: (external link)
http://www.sciencedirect.com/science/article/pii/S0378437109004786
Full text for ScienceDirect subscribers only. Journal offers the option of making the article available online on Science direct for a fee of $3,000

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:eee:phsmap:v:388:y:2009:i:19:p:4091-4096

DOI: 10.1016/j.physa.2009.06.026

Access Statistics for this article

Physica A: Statistical Mechanics and its Applications is currently edited by K. A. Dawson, J. O. Indekeu, H.E. Stanley and C. Tsallis

More articles in Physica A: Statistical Mechanics and its Applications from Elsevier
Bibliographic data for series maintained by Catherine Liu ().