Large eddy simulation-bivariate sectional model for non-spherical TiO2 nanoparticle synthesis in flame

Abstract

Numerical simulation of nanoparticle synthesis in flame necessitates a high level of fidelity for turbulent flame, as well as delivers more detail insight into the evolution of structure and size distribution of particles undergoing various dynamic events. In the present work, a new simulation approach coupling large-eddy simulation (LES) and bivariate sectional model is proposed to explore the synthesis of nanoparticles in turbulent flame. More specifically, the nonlinear LES-partially stirred reactor model (NLES-PaSR) is utilized to simulate the turbulent flame, wherein the gradient-type structural subgrid-scale (SGS) model for turbulent flow and partially stirred reactor (PaSR) model for turbulent combustion are considered. In addition, the volume-based bivariate sectional model is thoroughly coupled with the LES model for the first time to describe the spatiotemporally resolved formation and growth of nanoparticles using particle number concentration and surface area concentration as two sets of variables. Compared directly with the LES-monodisperse (LES-Mono) and LES-univariate sectional (LES-UniSe) models, the LES-bivariate sectional (LES-BiSe) model has significant advantages in its ability to analyze and predict the size, morphology, as well as polydispersed particle size distribution (PSD) evolution of nanoparticles at a moderate computational cost simultaneously. In the LES framework, the proposed model successfully simulates the spatiotemporally resolved formation and growth of non-spherical TiO2 nanoparticle in turbulent diffusion burner. The predicted results derived from the LES-BiSe model are in good agreement with the experimental measurements. Also, the aggregate and primary particle size distribution shows highly temporal fluctuation, which mainly results from the continuous variations of particle path induced by the unsteady turbulent combustion. Furthermore, the present work demonstrates the profound dependence of particle morphological on both spatiotemporal evolution and their intrinsic size distribution. In particular, the large aggregates in the higher sections are commonly found as irregular structure with fractal-like dimensions.