Yield and selectivity analysis of a bubble flow using the example of toluene oxidation

气泡流的产率和选择性受反应网络的动力学、传质、两相流的宏观混合以及气泡尾迹中的微观混合的影响。为了以合理的精度预测反应性气泡群中的产率和产物选择性，所涉及的机理的比率应该从独立的独立研究中确定。通过实验或数值计算确定的参数被输入到两流模型中，以确定在流行条件下的产物形成。在这种情况下，ICVT正在计划以下具体项目。i)确定具有自由基链机制的技术合成的宏观动力学，而不受可能的质量传输限制的影响。在进行中的项目阶段，建立并成功地运行了用于均匀条件下测量的动力学装置。由于敏感性分析，该测量的评估是困难的。还需要进一步改进。开发的弹丸将提供给AK Rzehak和AK Hlawitschka用于以后的模型验证。一旦可用，来自AK Rinke的便携式拉曼探头将被测试用于在线分析。ii)实验以验证预测泡沫流中产量和选择性的计算方法该研究所有一台鼓泡塔，可以在高温高压下运行。在外围适应后，将测量AK迅达的反应性[Fe2(HPTB)Cl3]模型体系，然后进行甲苯氧化。这些测量被用来验证AK Rhezak和AK Hlawitschka中的计算方法。iii)混合物对气泡尺度的影响的研究混合过程对气泡尺度的影响只能在宏观模拟中以与动力学的“修正”相关的形式来考虑。为了评估其对产品选择性的影响，建立了一个简化的模型。其目的是研究在何种条件下这些是必要的，并视情况而定，开发一种简化的计算方法，允许将混合物对气泡尺度的影响整合到宏观计算中。我们在这里与AK Marschall合作，比较简化和详细的模拟。此外，与正义与发展党汉佩尔/克里克人就方法问题进行了密集的交流。

Yield and selectivity of a bubbly flow are influenced by the kinetic of the reaction network, the mass transport, the macroscopic mixing of a two-phase flow as well as the microscopic mix-ing in the bubble wake. To predict yield and product selectivities in a reactive bubble swarm with reasonable accuracy the rates of the involved mechanisms should be determined from separate, independent studies. The parameter determined by experiments or numerical cal-culations are input to a two-flow model to determine the product formation under the prevailing conditions.Within that context the ICVT is planning the following particular projects.i) The determination of a macroscopic kinetics for a technical synthesis with a radical chain mechanism without influence of a possible mass transport limitationIn the ongoing project phase a kinetic apparatus for measurement under homogeneous con-ditions was set up and successfully operated. The evaluation of the measurement was diffi-cult due to the susceptible analysis. Further improvements are required. The developed ki-netics is to be made available to AK Rzehak and AK Hlawitschka for a later model validation. Once available, a portable Raman probe from the AK Rinke is to be tested for online analysis.ii) Experiments for validation of the calculation methodology for the prediction of yield and selectivity in a bubble flowThe institute has a bubble column available which is to be operated at elevated pressure and temperatures. After an adaptation of the periphery, the reactive [Fe2(HPTB)Cl3]-model sys-tem of the AK Schindler is to be measured, followed by the toluene oxidation. The measure-ments are used to validate the calculation methodology in AK Rhezak and AK Hlawitschka.iii) Studies on the influence of the mixture on the bubble scale on the product selectiv-itiesThe influence of the mixing processes on the bubble scale can only be considered in macro-scopic simulations in the form of correlations to the "corrections" of the kinetics. In order to assess the influence on product selectivity, a simplified model is to be developed. The aim is to investigate the conditions under which these are necessary and, as the case may be, to develop a simplified calculation methodology which allows the effects of the mixture on the bubble scale to be integrated into the macroscopic calculation. We are cooperating here with the AK Marschall to compare simplified and detailed simulations. Furthermore, an intensive exchange concerning the methodology with the AK Hampel / Kryk has been agreed to.