Abstract
Zeta potential (ZP) is among key physical properties characterizing the behavior of nanoparticles in colloidal solutions. Despite many attempts to calculate and neatly interpret the ZP, full understanding of various factors influencing its values has not been reached yet even for standard metal-oxides, particularly when considering high ionic concentrations and the effect of temperature. This contribution extends our recent work [Langmuir 2016, 32, 10189−10198], where we suggested a direct approach to calculate the ZP from nonequilibrium molecular dynamics (NEMD) simulations. Here we investigate NaCl, RbCl, CaCl2, SrCl2, and Na2C2O4 aqueous solutions interacting with TiO2 and SiO2 surfaces, and show contrasting ZP behavior for these metal-oxides, elucidated by theoretical insights gained by molecular simulations. We show that both surface-specific and ion-specific properties play a key role in the observed electrokinetics. Additionally, we explore concentration and temperature influence on the ZP of selec...
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