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Institute: search.filters.UBSInstitut.Höchstleistungsrechenzentrum Stuttgart (HLRS)Subject: search.filters.subject.540

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    ItemOpen Access
    A unified research data infrastructure for catalysis research : challenges and concepts
    (2021) Wulf, Christoph; Beller, Matthias; Boenisch, Thomas; Deutschmann, Olaf; Hanf, Schirin; Kockmann, Norbert; Kraehnert, Ralph; Oezaslan, Mehtap; Palkovits, Stefan; Schimmler, Sonja; Schunk, Stephan A.; Wagemann, Kurt; Linke, David
    Modern research methods produce large amounts of scientifically valuable data. Tools to process and analyze such data have advanced rapidly. Yet, access to large amounts of high‐quality data remains limited in many fields, including catalysis research. Implementing the concept of FAIR data (Findable, Accessible, Interoperable, Reusable) in the catalysis community would improve this situation dramatically. The German NFDI initiative (National Research Data Infrastructure) aims to create a unique research data infrastructure covering all scientific disciplines. One of the consortia, NFDI4Cat, proposes a concept that serves all aspects and fields of catalysis research. We present a perspective on the challenging path ahead. Starting out from the current state, research needs are identified. A vision for a integrating all research data along the catalysis value chain, from molecule to chemical process, is developed. Respective core development topics are discussed, including ontologies, metadata, required infrastructure, IP, and the embedding into research community. This Concept paper aims to inspire not only researchers in the catalysis field, but to spark similar efforts also in other disciplines and on an international level.
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    ItemOpen Access
    Particle-resolved simulation of the pyrolysis process of a single plastic particle
    (2024) Zhang, Feichi; Tavakkol, Salar; Galeazzo, Flavio C. C.; Stapf, Dieter
    Particle-resolved simulations have been performed to study the pyrolysis process of a high-density polyethylene (HDPE) particle in an inert hot nitrogen flow. The simulations resolve the velocity and temperature boundary layers around the particle, as well as the gradients of temperature and concentration within the particle. The objective of this work is to gain an in-depth understanding of the effect of particle morphology-specifically, the particle size and shape-on the interplay between heat transfer and pyrolysis progress, as well as to assess the applicable particle size when using the Lagrangian concept for simulating plastic pyrolysis. In all simulation cases, the pyrolysis reaction is initiated at the external surface of the particle, where the particle is heated the fastest. The reaction front propagates inward toward the core of the particle until it is fully pyrolyzed. For particle diameters larger than 4 mm, distinct temperature gradients within the particle can be detected, leading to a temperature difference of more than 10 K between the core and the external surface of the plastic particle. In this case, the Lagrangian simulations yield a considerably slower conversion compared with the particle-resolved simulations. Moreover, the cylindrical particle in longitudinal flow has been found to be pyrolyzed more slowly compared with the spherical and shell-shaped particles, which is attributed to the enhanced heat transfer conditions for the cylindrical particle. The results reveal the importance of considering particle morphology when modeling plastic pyrolysis. In addition, the Lagrangian approach, which assumes particle homogeneity, is only applicable for particle diameters smaller than 2 mm when modeling plastic pyrolysis.