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

Titanium dioxide nanoparticles have risen concerns about their possible toxicity and the European Food Safety Authority recently banned the use of TiO 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 for the upscale. Lastly, we perform Brownian Dynamics simulations where each nanoparticle is a spherical bead.

Calcium Phosphate Deposition on Planar and Stepped (101) Surfaces of Anatase TiO: Introducing an Interatomic Potential for the TiO/Ca-PO/Water Interface.

Titanium is commonly employed in orthopaedic and dental surgery, owing to its good mechanical properties. The titanium metal is usually passivated by a thin layer of its oxide, and in order to promote its integration with the biological tissue, it is covered by a bioactive material such as calcium phosphate (CaP). Here, we have investigated the deposition of calcium and phosphate species on the anatase phase of titanium dioxide (TiO) using interatomic potential-based molecular dynamics simulations.

Detection of Posner's clusters during calcium phosphate nucleation: a molecular dynamics study.

Hydroxyapatite (HA), the main mineral phase of mammalian tooth enamel and bone, originates in body fluids from amorphous calcium phosphate (ACP). ACP presents short-range order in the form of small domains with size of 0.9 nm and chemical formula Ca(PO), known as Posner's clusters.