CFD simulation of ZnO nanoparticle precipitation in a supercritical water synthesis reactor

Continuous hydrothermal flow synthesis process has shown great advantages concerning the control of particle size and morphology through the optimization of supercritical water processing parameters. In particular, micromixing is a key issue of the process for controlling the nucleation mechanism. A Computational Fluid Dynamics (CFD) model is suggested for nanoparticle size determination using a population balance approach. Models for reaction kinetics, thermodynamics, nucleation and growth are presented. The effects of base concentration and hydrodynamics are investigated. Results show that the CFD may be valuable simulation tool for controlling the size and the shape of nanoparticles from a good adjustment of processing parameters. However, some additional knowledge on nucleation, crystal growth and aggregation mechanisms are useful in order to get a better agreement.

Graphical abstractFigure optionsDownload full-size imageDownload as PowerPoint slideHighlights► Numerical investigations performed on an original supercritical water device. ► Proposal of a CFD model for nanoparticle size determination using a population balance approach. ► Choice of ZnO as a model compound. Showing of models for reaction kinetics, thermodynamics and nucleation.