Titania is the dominant white pigment and photocatalytic material, a key component of sunscreens and has promising applications in photovoltaics and sensors of organic vapors. The growth of TiO 2 nanoparticles by sintering, the critical step during their large scale manufacture and processing, is elucidated and quantified by molecular dynamics. Highly mobile ions from the particle surface fill in the initially concave space between nanoparticles (surface diffusion) forming the final, fully-coalesced, spherical-like particle with minimal displacement of inner Ti and O ions (grain boundary diffusion) revealing also the significance and sequence of these two sintering mechanisms of TiO 2 . A sintering rate for TiO 2 nanoparticles is extracted that is much faster than that in the literature but nicely converges to it for increasing particle size.

Aerosol synthesis of materials is a vibrant field of particle technology and chemical reaction engineering. Examples include the manufacture of carbon blacks, fumed SiO 2 , pigmentary TiO 2 , ZnO vulcanizing catalysts, filamentary Ni, and optical fibers, materials that impact transportation, construction, pharmaceuticals, energy, and communications. Parallel to this, development of novel, scalable aerosol processes has enabled synthesis of new functional nanomaterials (e.g., catalysts, biomaterials, electroceramics) and devices (e.g., gas sensors). This review provides an access point for engineers to the multiscale design of aerosol reactors for the synthesis of nanomaterials using continuum, mesoscale, molecular dynamics, and quantum mechanics models spanning 10 and 15 orders of magnitude in length and time, respectively. Key design features are the rapid chemistry; the high particle concentrations but low volume fractions; the attainment of a self-preserving particle size distribution by coagulation; the ratio of the characteristic times of coagulation and sintering, which controls the extent of particle aggregation; and the narrowing of the aggregate primary particle size distribution by sintering.

Rutile TiO 2 particles of 40 nm average diameter were made by flame spray pyrolysis (FSP) and in situ coated with ultrathin (2-4 nm) SiO 2 layers. The spray flame was enclosed by a quartz glass tube while hexamethyldisiloxane (HMDSO) vapor-laden N 2 was injected in swirling crossflow to and downstream of the flame through a metal torus pipe ring. The as-prepared powders were characterized by transmission electron microscopy (TEM), X-ray diffraction, and nitrogen adsorption. The effect of mixing between HMDSO-laden N 2 jets and freshly made titania aerosol on product coating quality was investigated by varying systematically the number and gas flowrate through these jets experimentally and by computational fluid dynamics. The coating quality of titanium dioxide was evaluated further by photocatalysis of isopropanol to acetone under UV light using suspensions of the above particles.

Core-shell particles preserve the bulk properties (e.g. magnetic, optical) of the core while its surface is modified by a shell material. Continuous aerosol coating of core TiO 2 nanoparticles with nanothin silicon dioxide shells by jet injection of hexamethyldisiloxane precursor vapor downstream of titania particle formation is elucidated by combining computational fluid and aerosol dynamics. The effect of inlet coating vapor concentration and mixing intensity on product shell thickness distribution is presented. Rapid mixing of the core aerosol with the shell precursor vapor facilitates efficient synthesis of hermetically coated core-shell nanoparticles. The predicted extent of hermetic coating shells is compared to the measured photocatalytic oxidation of isopropanol by such particles as hermetic SiO 2 shells prevent the photocatalytic activity of titania. Finally the performance of a simpler, plug-flow coating model is assessed by comparisons to the present detailed CFD model in terms of coating efficiency and silica average shell thickness and texture.