Dynamic Modeling of an Evaporation Cooled Micro-Structured Reactor - The Case of CO2 Methanation

This is the Zenodo repository of the publication: Dynamic Modeling of an Evaporation Cooled Micro-Structured Reactor - The Case of CO2 MethanationThe repository contains all figure data contained in the publication.AbstractEvaporation-cooled micro-structured reactors are promising for compact and energy-efficient Power-to-X CO2 methanation, yettheir thermal robustness under cooling-side disturbances remains poorly understood. A dynamic modeling framework is presentedfor the exemplary case of CO2 methanation that resolves the coupled interaction of reaction heat release, wall conduction, and two-phase flow boiling heat transfer in a plate-type microreactor. The model is implemented as a modular differential–algebraic equation(DAE) system in open-source software using a symbolic CasADi-CoolProp interface. A parametric study reveals an exceptionallynarrow admissible operating window of only ±2 °C in coolant temperature, bounded by reaction extinction and critical temperatureexcursion. Two coolant distribution strategies are compared. The spatially redistributed configuration simultaneously achievesconversions high enough for injection into the german natural gas grid and produces superheated steam suitable for electrolyzerintegration. Dynamic cooling failure simulations reveal a pronounced asymmetry between upstream and downstream disturbances:downstream failures are benign, whereas upstream failures induce irreversible steady-state shifts through a hysteresis mechanismdriven by positive feedback between heat release and hotspot migration. Critically, even sub-threshold failures that do not exceedthe 500 °C catalyst limit produce permanent hotspot migration, and a critical failure duration of approximately 5 s is identifiedbeyond which recovery requires controlled shutdown. These findings establish that temperature exceedance alone is an insufficienthealth indicator and provide a quantitative basis for model-based monitoring and control strategies for this reactor class.