Abstract Microreactors can provide more uniform operation conditions than conventional reactors due to the characteristic advantages related to mass and heat transfer. In our earlier research, a catalyst testing microreactor was used to study the gas-phase partial oxidation of 1-butanol to n-butyraldehyde and subsequently a Au/TiO2 catalyst was selected for kinetic experiments and mathematical modelling in this work. Power law and mechanistic kinetic models were applied in parameter estimation using a 1D-pseudo-homogenous plug-flow reactor (PFR) model implemented in Matlab. In addition, a 2D model including dynamic mass balances for both the gas and solid catalyst phases with power law kinetics was implemented by using the process modelling tool gPROMS. The estimated activation energies and reaction rate constants were in physically meaningful order of magnitude. The activation energy for the partial oxidation of 1-butanol to n-butyraldehyde was found to be 77 kJ/mol. The predicted reactor performance results from the numerical simulations were in agreement with the experimental observations. The presented modelling approach can be used with more advanced mechanistic models involving surface species for the partial oxidation of 1-butanol. The model could in future be extended to optimize the yield of n-butyraldehyde for further process development.

中文翻译：

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用于在二氧化钛负载的金催化剂上部分氧化 1-丁醇的微型反应器的建模

摘要 微反应器由于在传质和传热方面的特性优势，可以提供比传统反应器更均匀的运行条件。在我们早期的研究中，使用催化剂测试微反应器研究 1-丁醇气相部分氧化为正丁醛，随后选择 Au/TiO2 催化剂进行动力学实验和数学建模。使用在 Matlab 中实现的一维伪均质活塞流反应器 (PFR) 模型，将幂律和机械动力学模型应用于参数估计。此外，通过使用过程建模工具 gPROMS 实现了二维模型，包括具有幂律动力学的气体和固体催化剂相的动态质量平衡。估计的活化能和反应速率常数处于物理意义的数量级。发现将 1-丁醇部分氧化成正丁醛的活化能为 77 kJ/mol。来自数值模拟的预测反应器性能结果与实验观察一致。所提出的建模方法可以与更先进的机械模型一起使用，这些模型涉及 1-丁醇部分氧化的表面物质。该模型将来可以扩展以优化正丁醛的产率，以进行进一步的工艺开发。所提出的建模方法可以与更先进的机械模型一起使用，这些模型涉及 1-丁醇部分氧化的表面物质。该模型将来可以扩展以优化正丁醛的产率，以进一步开发工艺。所提出的建模方法可以与更先进的机械模型一起使用，这些模型涉及 1-丁醇部分氧化的表面物质。该模型将来可以扩展以优化正丁醛的产率，以进一步开发工艺。