Towards the Development of Global Nano-Quantitative Structure-Property Relationship Models: Zeta Potentials of Metal Oxide Nanoparticles.

ABSTRACT: Zeta potential indirectly reflects a charge of the surface of nanoparticles in solutions and could be used to represent the stability of the colloidal solution. As processes of synthesis, testing and evaluation of new nanomaterials are expensive and time-consuming, so it would be helpful to estimate an approximate range of properties for untested nanomaterials using computational modeling. We collected the largest dataset of zeta potential measurements of bare metal oxide nanoparticles in water (87 data points). The dataset was used to develop quantitative structure-property relationship (QSPR) models. Essential features of nanoparticles were represented using a modified simplified molecular input line entry system (SMILES). SMILES strings reflected the size-dependent behavior of zeta pote

SUBMITTER: Toropov AA 

PROVIDER: S-EPMC5923573 | biostudies-literature | 2018 Apr

REPOSITORIES: biostudies-literature