simulation of iron oxide formation in a flame

Iron oxide nanoparticles are very interesting for many applications in different industrial sectors. A promising process to manufacture these nanoparticles is flame spray pyrolysis (FSP). A lack of understanding of the individual sub-processes in FSP makes it challenging to tailor nanoparticle properties. This work provides insights into the formation of iron oxide nanoparticles in a turbulent spray flame using Large Eddy Simulations (LES), which are based on a comprehensive model, including customized submodels. Highlights are the adaption of a turbulent combustion model and a bivariate hybrid method of moments for modeling nanoparticle dynamics. The work focuses on the SpraySyn burner, which is a standardized laboratory burner and was operated with a precursor-solvent mixture of ethanol and iron(III) nitrate nonahydrate. For studying the relevance of precursor chemistry, LES using an evaporation-limited precursor chemistry model is compared with a model that includes detailed iron chemistry. A further novelty is the inclusion of adsorption in the simulation, which defines a third model for comparison. Sufficient validation is achieved for the undoped LES using experimental data from the literature. A strong impact of the detailed iron chemistry and adsorption is found on the precursor consumption and the aggregate and primary particle formation. Comparing the particle diameters with experimental measurements from the literature and data generated for this work is found unsuitable to asses the precursor chemistry model and revealed an urgent need for future experimental and numerical research. This work serves as a step forward in realizing a reliable model.