Multi-Scale Modelling of Aggregation of TiO₂ Nanoparticle Suspensions in Water.

ABSTRACT: Titanium dioxide nanoparticles have risen concerns about their possible toxicity and the European Food Safety Authority recently banned the use of TiO₂ nano-additive in food products. Following the intent of relating nanomaterials atomic structure with their toxicity without having to conduct large-scale experiments on living organisms, we investigate the aggregation of titanium dioxide nanoparticles using a multi-scale technique: starting from ab initio Density Functional Theory to get an accurate determination of the energetics and electronic structure, we switch to classical Molecular Dynamics simulations to calculate the Potential of Mean Force for the connection of two identical nanoparticles in water; the fitting of the latter by a set of mathematical equations is the key

SUBMITTER: Mancardi G 

PROVIDER: S-EPMC8778026 | biostudies-literature | 2022 Jan

REPOSITORIES: biostudies-literature