Fast estimation of reaction rates in spherical and non-spherical porous catalysts

Wakefield, John; Lattanzi, Aaron M.; Pecha, M. Brennan; Ciesielski, Peter N.; Capecelatro, Jesse

doi:10.1016/j.cej.2022.139637

Cited by 1 publication

(2 citation statements)

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“…For example, the proposed mechanisms could be refined using TAP experiments and then validated (or discriminated between) using high-pressure experiments. 9,74 In addition, theoretical work to understand the limits of what parameters and mechanisms can be reliably identified from experimental data may help constrain candidate mechanisms to reduce flexibility and provide more efficient differentiation between candidate mechanisms. 75,76…”

Section: Efficacy Of Mbdoe For Precision the Results Sectionmentioning

confidence: 99%

“…Alternatively, modifications of the current workflow, such as reversing the order of mechanism divergence and precision and introducing additional experimental techniques, could also show promising results. For example, the proposed mechanisms could be refined using TAP experiments and then validated (or discriminated between) using high-pressure experiments. , In addition, theoretical work to understand the limits of what parameters and mechanisms can be reliably identified from experimental data may help constrain candidate mechanisms to reduce flexibility and provide more efficient differentiation between candidate mechanisms. , …”

Section: Discussionmentioning

confidence: 99%

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Model-Based Design of Experiments for Temporal Analysis of Products (TAP): A Simulated Case Study in Oxidative Propane Dehydrogenation

Yonge,

Gusmão,

Fushimi

et al. 2024

Ind. Eng. Chem. Res.

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Temporal analysis of products (TAP) reactors enable experiments that probe numerous kinetic processes within a single set of experimental data through variations in pulse intensity, delay, or temperature. Selecting additional TAP experiments often involves an arbitrary selection of reaction conditions or the use of chemical intuition. To make experiment selection in TAP more robust, we explore the efficacy of model-based design of experiments (MBDoE) for precision in TAP reactor kinetic modeling. We successfully applied this approach to a case study of synthetic oxidative propane dehydrogenation (OPDH) that involves pulses of propane and oxygen. We found that experiments identified as optimal through the MBDoE for precision generally reduce parameter uncertainties to a higher degree than alternative experiments. The performance of MBDoE for model divergence was also explored for OPDH, with the relevant active sites (catalyst structure) being unknown. An experiment that maximized the divergence between the three proposed mechanisms was identified and provided evidence that improved the mechanism discrimination. However, reoptimization of kinetic parameters eliminated the ability to discriminate between models. The findings yield insight into the prospects and limitations of MBDoE for TAP and transient kinetic experiments.

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Section: Efficacy Of Mbdoe For Precision the Results Sectionmentioning

confidence: 99%