(279b) Predictive Models for the Formation and Rigorous Design of Nanoparticles

Today, nanoparticle technology moves forward from careful control of “only” particle size to systems with higher complexity, i.e. shape, surface, structure and composition, both on the level of single particles and particle ensembles. Based on unifying principles for the production of particulate products, which are widely applicable to many different kinds of products, we discuss options for scalable production. Despite the amazing progress in nanomaterial synthesis, the transfer to industrial application is much less developed and must still be considered as a limiting challenge.

We demonstrate how to scale-up production of nanoparticles by careful consideration of the driving forces for particle formation in batch and continuous systems. Our modelling approach for mixing-controlled systems is based on direct numerical simulation of the fluid flow coupled to population balances and reaction equilibria of multicomponent systems [1]. We show how to predict the full particle size distribution in case of anti-solvent precipitation of drug nanoparticles. Widely applicable scaling laws are derived and applied to several other materials [2]. The complex formation mechanism of the reaction-controlled formation of Au, Ag and Au@Ag alloy nanoparticles is elucidated and modelled by a 2D population balance model predicting the evolution of size, composition and the resulting optical properties [3]. Beyond synthesis, whole process chains must be considered. Examples of rigorous, knowledge-based product design related to optical properties as studied in the collaborative research center “Design of Particulate Products” will be highlighted.

Funding by DFG of the Collaborative Research Center 1411 “Design of Particulate Products” is greatfully acknowledged (https://www.crc1411.research.fau.eu/).

References

[1] Schikarski T., Avila M., Trzenschiok H., Güldenpfennig A., Peukert W., Quantitative modeling of precipitation processes, Chem Eng. J. 444 (2022) 136195

[2] Schikarski T., Avila M., Wolfgang Peukert W., En route towards a comprehensive dimensionless representation of precipitation processes, Chem. Eng. J. 428 (2022) 131984

[3] Traoré N.E., Schikarski T., Körner A., Cardenas Lopez P., Hartmann L., Fritsch B., Walter J., Hutzler A., Pflug L., Peukert W., Mechanistic insights into silver-gold nanoalloy formation by two-dimensional population balance modeling, Chemical Engineering Journal 484 (2024) 149429