Multiscale numerical simulation of the evolution of SiO 2 nanoparticles in high‐temperature rapid reaction processes neglecting sintering

Abstract Nanoparticle formation in high‐temperature rapid reactions involves multiple phases—chemical reactions, nucleation, growth and aggregation—that interact across various temporal and spatial scales to shape particle size distribution and morphology. This study presents a numerical simulation method combining density functional theory (DFT) with computational fluid dynamics –population balance model (CFD–PBM). This method investigates the dynamics of nano‐SiO 2 particles produced from SiCl 4 in H 2 /O 2 flame. Temperature distributions at varying flame heights and the granular distributions of primary and aggregated particles were analyzed. The model, incorporating the anisotropy and fractal dimensions of aggregates, accurately predicted the average diameters of nanoparticles, with accuracies between 72.17% and 88.84% under the specified process conditions. These findings affirm the method's potential and theoretical significance for synthesizing nanomaterials in high‐temperature flames.