A two-step simulation approach combining large eddy simulation (LES) for turbulent flame and multidimensional/multivariate population balance Monte Carlo (PBMC) for nanoparticle dynamics is proposed to explore the detailed flame fields and particle dynamics of zirconia nanoparticles in a flame spray pyrolysis (FSP) reactor. The turbulent combustion of gas and spray are simulated by the nonlinear LES-partially stirred reactor model. Thereafter, the differentially weighted PBMC is applied for the first time to describe the spatially resolved formation and growth of nanoparticles using the flame fields derived from LES as an input. An efficient submodel for particle spatial transport in multidimensional grids is adopted and tested to account for the effect of thermophoresis, convective and diffusion of the nanoparticles. This methodology is successfully applied to an FSP case, demonstrating a reliable level of fidelity when compared to experiments and other model. Simulation results are discussed, in particular the flame fields and the size, morphology, as well as polydisperse primary particle and aggregates size distribution.

中文翻译：

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结合大涡模拟和群体平衡蒙特卡罗的两步模拟火焰喷雾热解纳米颗粒合成


提出了一种结合湍流火焰大涡模拟 (LES) 和纳米粒子动力学多维/多变量粒子平衡蒙特卡罗 (PBMC) 的两步模拟方法，以探索火焰喷射热解中氧化锆纳米粒子的详细火焰场和粒子动力学。 FSP）反应堆。采用非线性LES-部分搅拌反应器模型模拟了气体和喷雾的湍流燃烧。此后，首次应用差分加权 PBMC 来描述纳米粒子的空间分辨形成和生长，使用 LES 导出的火焰场作为输入。采用并测试了多维网格中粒子空间传输的有效子模型，以解释纳米粒子的热泳、对流和扩散的影响。该方法已成功应用于 FSP 案例，与实验和其他模型相比，证明了可靠的保真度。讨论了模拟结果，特别是火焰场和尺寸、形态以及多分散初级颗粒和聚集体尺寸分布。