Abstract A detailed population balance model is used to simulate titanium dioxide nanoparticles synthesised in a stagnation flame from titanium tetraisopropoxide (TTIP) precursor. A two-step simulation methodology is employed to apply the detailed particle model as a post-process to flame profiles obtained from a fully coupled simulation with detailed gas-phase chemistry, flow dynamics and a simple particle model. The detailed particle model tracks the size and coordinates of each primary in an aggregate, and is able to resolve the particle morphology, permitting direct comparison with experimental measurements through simulated TEM-style images. New sintering parameters, informed by molecular dynamics simulations in the literature, are introduced into the model to account for the sintering behaviour of sub-10 nm particles. Simulated primary and aggregate particle size distributions were in excellent agreement with experimental measurements. A parametric sensitivity study found particle morphology to be sensitive to the sintering parameters, demonstrating the need to apply careful consideration to the sintering behaviour of nano-sized particles in modelling studies. The final particle morphology was not found to be sensitive to other model parameters.

中文翻译：

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停滞火焰中合成二氧化钛颗粒的数值模拟及参数灵敏度研究

摘要 使用详细的粒子群平衡模型来模拟由四异丙醇钛 (TTIP) 前驱体在滞流火焰中合成的二氧化钛纳米粒子。采用两步模拟方法将详细的粒子模型作为后处理应用到火焰剖面，该火焰剖面是从具有详细气相化学、流动动力学和简单粒子模型的完全耦合模拟中获得的。详细的粒子模型跟踪聚集体中每个初级的大小和坐标，并能够解析粒子形态，允许通过模拟 TEM 样式图像与实验测量直接比较。由文献中的分子动力学模拟提供的新烧结参数被引入模型中，以解释亚 10 nm 颗粒的烧结行为。模拟的初级和骨料粒度分布与实验测量结果非常一致。一项参数敏感性研究发现颗粒形态对烧结参数很敏感，这表明在建模研究中需要仔细考虑纳米尺寸颗粒的烧结行为。未发现最终颗粒形态对其他模型参数敏感。