Process simulations for catalyzed reactions generally do not incorporate model equations based on the fundamentals of catalyst and reactor configuration. Yet, doing so could significantly enhance the reliability of the predictions and designs. An easy-to-use solution to integrate catalyst-dependent kinetics into industrially-relevant reactor models within the environment of a process simulator is proposed and illustrated step-by-step for the Oxidative Coupling of Methane (OCM). A multi-stage adiabatic configuration with intermediate cooling and distributed oxygen feed is selected as case study. Results for three different OCM catalysts (Sn-Li/MgO, NaMnW/SiO₂, Sr/La₂O₃) revealed that a multi-stage configuration can be beneficial in terms of methane conversion and C₂₊ yield compared to a single stage. Remarkably, the addition of multiple stages led to more significant increases in yield for the more active but less selective Sr/La₂O₃ catalyst. For this catalyst, the impact of oxygen feed in the successive stages on the C₂₊ selectivity was found negligible. This was rationalized via a microkinetic contribution analysis of the prevailing oxidation routes, i.e. of methane (primary) and ethylene (consecutive). This case study highlights the importance of catalyst-tailored process evaluations of different scenarios for the industrial implementation of a complex chemical reaction such as OCM.

催化反应的过程模拟通常不包含基于催化剂和反应器配置基础的模型方程式。但是，这样做可以显着提高预测和设计的可靠性。提出了一种易于使用的解决方案，可将依赖于催化剂的动力学整合到过程模拟器环境中的与工业相关的反应器模型中，并逐步说明了甲烷的氧化偶联（OCM）。案例研究选择了具有中间冷却和氧气分配的多级绝热配置。三种不同的OCM催化剂（Sn-Li / MgO，NaMnW / SiO ₂，Sr / La ₂ O ₃）表明，与单级相比，多级构型在甲烷转化率和C ₂₊产率方面可能是有益的。值得注意的是，对于更具活性但选择性较低的Sr / La ₂ O ₃催化剂，多级添加导致产率的更大幅度提高。对于该催化剂，发现氧气在连续阶段中对C ₂₊选择性的影响可以忽略不计。这是通过对主要氧化途径（即甲烷（主要）和乙烯（连续））的微观动力学贡献分析进行了合理化处理。本案例研究强调了针对不同情况进行催化剂量身定制的过程评估对于复杂化学反应（如OCM）的工业实施的重要性。