Zeta Potential for Metal Oxide Nanoparticles: A Predictive Model Developed by a Nano-Quantitative Structure–Property Relationship Approach

Alicja Mikolajczyk, Agnieszka Gajewicz, Bakhtiyor Rasulev, Nicole Schaeublin, Elisabeth Maurer-Gardner, Saber Hussain, Jerzy Leszczynski, Tomasz Puzyn
  • Chemistry of Materials, April 2015, American Chemical Society (ACS)
  • DOI: 10.1021/cm504406a

Novel Predictive Model for Zeta Potential of Metal Oxide Nanoparticles

What is it about?

In this paper the relationship between zeta potential and physico-chemical features of metal oxide nanoparticles is developed. The developed here Quantitative Structure-Property Relationship model (nano-QSPR) was capable to predict ζ of metal oxide nanoparticles utilizing only two properties: (i) the spherical size of nanoparticles – a parameter from numerical analysis of Transmission Electron Microscopy (TEM) images and (ii) the energy of the highest occupied molecular orbital per metal atom - a theoretical descriptor calculated by quantum mechanics at semi-empirical level of theory (PM6 method).

Why is it important?

This is the first study that was able to model and predict zeta potential for metal oxide nanoparticles in solution.


Professor Bakhtiyor Rasulev
North Dakota State University

A novel model and extrapolation plot allows to predict zeta potentials for any metal oxide nanoparticles in water solution.

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The following have contributed to this page: Professor Jerzy Leszczynski and Professor Bakhtiyor Rasulev