A mechanistic model was developed to study the industrial synthesis of the polyurethane precursor, amine hydrochloride, in a confined impinging jet reactor (CIJR). Two chemical reaction steps occur in a competitive-consecutive sequence, which results in the precipitation of two amine hydrochloride salts. The formation of the di-amine byproduct means loss of starting material and expensive reprocessing of highly insoluble salts. The predictive mechanistic model includes equations for chemical reaction kinetics, nucleation, particle growth, and the first reported mixing model for the CIJR. In our previous study [Maluta, F. et al. Comput. Chem. Eng. 2017, 106, 322], we used a full factorial design to determine physically realizable values of the 11 physical constants involved in the model. In this study, we show the importance of using a mixing model to account for imperfect mixing in the impingement zone. The mixing model treats the impingement zone as a radial jet and resolves the local mixing into 198 discrete compartments. The model was able to predict an unexpected and sudden change in the reaction product distribution as the reactant inlet concentration is increased. Without the local mixing model, it was not possible to replicate this major trend in the experimental results. The local mixing model allows us to determine the conditions under which significant byproduct formation will occur. A second industrially important question is whether fine particles or larger particles will be produced. This process outcome was also dominated by local mixing conditions in the impingement region. The model results show a strong influence of local mixing on two key process outcomes.

中文翻译：

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密闭撞击射流反应器中盐酸胺盐沉淀的机理模型

建立了机械模型，以研究密闭撞击射流反应器（CIJR）中聚氨酯前体胺盐酸盐的工业合成。两个化学反应步骤以竞争连续的顺序发生，这导致两种胺盐酸盐的沉淀。二胺副产物的形成意味着原料的损失和高度不溶性盐的昂贵后处理。预测性机械模型包括化学反应动力学，成核，颗粒生长的方程式，以及首次报道的CIJR混合模型。在我们以前的研究中[Maluta，F.等。计算 化学 。2017，106，322]，我们使用了完整的阶乘设计来确定模型中涉及的11个物理常数的物理可实现值。在这个研究中，我们显示了使用混合模型解决冲击区域中不完美混合的重要性。混合模型将冲击区域视为径向射流，并将局部混合分解为198个离散的隔室。该模型能够预测随着反应物入口浓度的增加，反应产物分布的意外变化和突然变化。没有局部混合模型，就不可能在实验结果中复制这一主要趋势。本地混合模型使我们能够确定在什么条件下会形成大量副产物。工业上的第二个重要问题是将产生细颗粒还是更大的颗粒。该过程的结果也受撞击区域的局部混合条件的影响。