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2. Nationale Forschungsdateninfrastruktur für die Ingenieurwissenschaften (NFDI4Ing)

Author

Heuveline, Vincent, Bisheh, Nina, Nestler, Britta, Pelz, Peter F., Schmitt, Robert H., Berger, Marco, Dierend, Hauke, Farnbacher, Benjamin, Flemisch, Bernd, Gläser, Dennis, Heine, Ina, Hoppe, Nils, Jagusch, Gerald, Lachmayer, Roland, Lemmer, Jan, Linxweiler, Jan, Metzmacher, Amelie I., Mozgova, Iryna, Preuß, Nils, Richter, Manuela, Roski, Stefanie, Schlenz, Hartmut, Selzer, Michael, Stemmer, Christian, Heuveline, Vincent, Bisheh, Nina, Nestler, Britta, Pelz, Peter F., Schmitt, Robert H., Berger, Marco, Dierend, Hauke, Farnbacher, Benjamin, Flemisch, Bernd, Gläser, Dennis, Heine, Ina, Hoppe, Nils, Jagusch, Gerald, Lachmayer, Roland, Lemmer, Jan, Linxweiler, Jan, Metzmacher, Amelie I., Mozgova, Iryna, Preuß, Nils, Richter, Manuela, Roski, Stefanie, Schlenz, Hartmut, Selzer, Michael, and Stemmer, Christian

Abstract

NFDI4Ing ist ein 2017 gegründetes Konsortium mit dem Ziel, Wissenschaftler:innen aller Disziplinen zu ermöglichen, ingenieurwissenschaftliche Forschungsprozesse in ihrer Gesamtheit nachvollziehen oder reproduzieren zu können. Die Besonderheit an NFDI4Ing ist der Aufbau, welcher sich in drei Bereiche aufteilt. Die Archetypen, die an den methodischen Bedarfen ausgerichtet sind, die Community Cluster und die Base Services. NFDI4Ing erarbeitet technologische Methoden und Lösungen, bietet Aus- und Weiterbildungsprogramme und trägt zur Verbreitung des Forschungsdatenmanagements (FDM) in den Ingenieurwissenschaften bei.

Published
2024

5. NFDI4Ing's success story 2021

Author

Auer, Sören, Berger, Marco, Bischof, Christian, Bronger, Thorsten, Cordes, Florian, Demandt, Évariste, Dierend, Hauke, Eisner, Ludmila, Engel, Felix, Farnbacher, Benjamin, Flemisch, Bernd, Flemming, Michael, Freund, Jens, Fuhrmans, Marc, Gläser, Dennis, Göpfert, Jan-Maris, Hamann, Tobias, Heinrichs, Benedikt, Hock, Martin, Hoppe, Nils, Jayavarapu, Manideep, Karras, Oliver, Kotzur, Leander, Kuckertz, Patrick, Lensch, Henrik, Leštáková, Michaela, Linxweiler, Jan, Logan, Kevin T, Moser, Mario, Mozgova, Iryna, Nestler, Britta, Politze, Marius, Preuß, Nils, Roski, Stefanie, Schlenz, Hartmut, Schnur, Christopher, Scholtissek, Arne, Schwarz, Annett, Schwarzmeier, Moritz, Seeland, Anett, Selzer, Michael, Stemmer, Christian, Stocker, Markus, Stolten, Detlef, Wagner, Steven, and Weinand, Jann

Abstract

NFDI4Ing is a consortium from the first round of applications of Germany’s National Research Data Infrastructure (Nationale Forschungsdateninfrastruktur – NFDI). NFDI4Ing’s goal is to make the data accruing throughout the entire engineering research process sustainably accessible, which means in a citable form according to FAIR principles and under licenses that are as free as possible. The funding programme has started as of October 1st 2020, and after the initial kick-off, our Task Areas (TAs) now look back on their accomplishments from 2021. For détails regarding the work programme, please refer to our published proposal.

Published
2023
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10. E-Science-Tage 2021

Author

Heuveline, Vincent, Bisheh, Nina, Bauer, Theresia, Eitel, Bernhard, Jüptner, Patrick, Dalibor, Manuela, Trautwein-Bruns, Ute, Rumpe, Bernhard, Demleitner, Markus, Landwehr, Matthias, Schneider, Gabriel, Hofmann, Stefan, Razum, Matthias, Soltau, Kerstin, Peschel, Thomas, Wang, Mengyu, Kirsten, Toralf, Rauscher, Franziska G., Elze, Tobias, Kölzsch, Andrea, Safi, Kamran, Leipold, Luca, Straka, Janine, Yahosseini, Kyanoush S., Grönewald, Matthias, Mund, Patrick, Bodenbrenner, Matthias, Fuhrmans, Marc, Heinrichs, Benedikt, Müller, Matthias S., Pelz, Peter F., Politze, Marius, Preuß, Nils, Schmitt, Robert H., Stäcker, Thomas, Mozgova, Iryna, Jagusch, Gerald, Freund, Jens, Kraft, Angelina, Glück, Tobias, Herrmann, Kevin, Knöchelmann, Marvin, Lachmayer, Roland, Ganske, Anette, Voss, Vivien, Kaiser, Amandine, Heil, Angelika, Lammert, Andrea, Mühlhaus, Timo, Brillhaus, Dominik, Tschöpe, Marcel, Maus, Oliver, Grüning, Björn, Garth, Christoph, Martins Rodrigues, Cristina, Von Suchodoletz, Dirk, Claus, Florian, Curdt, Constanze, Kather, Jens, Rehwald, Stephanie, Sohmen, Lucia, Rack, Fabian, Schlesinger, Claus-Michael, Ulrich, Mona, Hein, Pascal, Blessing, André, Buck, Nina, Schembera, Björn, Kushnarenko, Volodymyr, Ganzenmüller, Andreas, Kiss, Lisa, Horvat, Julia, Nedostup, Oksana, Hartmann, Thomas, Martens, Claudia, Bensberg, Sarah, Barthel, Robert, Salk, Jürgen, Böker, Elisabeth, Langer, André, Tran, Bach, Gaedke, Martin, Niekamp, Rainer, Gutfleisch, Oliver, Schröder, Jörg, Naujoks, Julian, Droß, Patrick J., Cyra, Magdalene, Fingerhuth, Matthias, Hirsch, Markus, Iglezakis, Dorothea, Leymann, Frank, Zimmermann, Michael, Schimmler, Sonja, Bönisch, Thomas, Horsch, Martin Thomas, Petrenko, Taras, Wentzel, Bianca, Kirstein, Fabian, Viemann, Harald, Holeňa, Martin, Linke, David, Nestler, Britta, Berger, Marco, Dierend, Hauke, Farnbacher, Benjamin, Flemisch, Bernd, Gläser, Dennis, Heine, Ina, Hoppe, Nils, Lemmer, Jan, Linxweiler, Jan, Metzmacher, Amelie I., Richter, Manuela, Roski, Stefanie, Schlenz, Hartmut, Selzer, Michael, Stemmer, Christian, Baumann, Martin, Heß, Florian, Maylein, Leonhard, Mechler, Tatjana, Scherbaum, Benjamin, Volkmann, Eric, Hahn, Ulrich, Bauer, Jonathan, Glogowski, Kolja, Seifert, Mark, Herklotz, Markus, Oberländer, Lars, Gehrlein, Sabine, Schumm, Irene, Shigapov, Renat, Timm, Henning, Wittkamp, Anne, Beyer, Stefan, Schmolke, Lukas, Arnold, Denis, Lang, Christian, Schmidt, Christian, Ferrando-May, Elisa, Hess, Jan, Holz, Alexander, Jung, Kerstin, Kramski, Heinz Werner, Kaminski, Andreas, Kamzelak, Roland S., Kuhn, Jonas, Viehhauser, Gabriel, Gauza, Holger, Wannenmacher, Fabian, Werner, Johannes, Zajac, Thomas, Krüger, Jens, Jabeen, Hajira, Usadel, Björn, Lukasczyk, Jonas, Venn, Benedikt, Kraft, Sophie, Seitz-Moskaliuk, Hendrik, Sure-Vetter, York, Wössner, Elena, Bohmer, Nils, Eufinger, Jan, Fluck, Juliane, Koepler, Oliver, Korbel, Jan, Miller, Bernhard, Pittroff, Sarah, Schwetje, Thorsten, Weber, Judith Sophie, Bösert, Frauke, Siebler, Sven, Skopnik, Paul, Sundermann, Jan Erik, Blask, Katarina, Müller, Marie-Luise, Latz, Marc, Arnold, Valentin, Kraffert, Stephanie, Strobl, Marcus, Azmi, Elnaz, Hassler, Sibylle K., Mälicke, Mirko, Meyer, Jörg, Streit, Achim, Zehe, Erwin, Arendt, Thorsten, Koutsou, Achilleas, Mittal, Deepti, Sehara, Keisuke, Schuppner, Rike-Benjamin, Larkum, Matthew, Wachtler, Thomas, Colomb, Julien, Geßner, Hendrik, Blümm, Mirjam, Förstner, Konrad U., Lanczek, Marvin, Lindstädt, Birte, Müller, Rabea, Nickenig, Ulrike, Slowig, Benjamin, Stegemann, Jessica, Richling, Sabine, Balz, Alexander, and Kühl, Robert

Published
2022
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11. SciMesh: RDF graphs for scientific knowledge

Author

Bronger, Torsten, Schlenz, Hartmut, Flemming, Michael, Selzer, Michael, and Jayavarapu, Manideep

Abstract

SciMesh is a set of specifications that define the representation of scientific results in form of a knowledge graph. While many such data formats focus on simulation data, SciMesh explicitly includes physical specimens as first-class citizens. Thus, provenance of both data and specimens can be documented. SciMesh’s immediate purpose is to represent content of electronic lab notebooks (ELNs) for sharing scientific results across ELN instances. This way, collaboration partners running different ELNs (even different ELN software) can have a uniform view on their collective results without media disruptions.

Published
2022

12. Nationale Forschungsdateninfrastruktur für die Ingenieurwissenschaften (NFDI4Ing)

Author

Nestler, Britta, Pelz, Peter F., Schmitt, Robert H., Berger, Marco, Dierend, Hauke, Farnbacher, Benjamin, Flemisch, Bernd, Gläser, Dennis, Heine, Ina, Hoppe, Nils, Jagusch, Gerald, Lachmayer, Roland, Lemmer, Jan, Linxweiler, Jan, Metzmacher, Amelie I., Mozgova, Iryna, Preuß, Nils, Richter, Manuela, Roski, Stefanie, Schlenz, Hartmut, Selzer, Michael, and Stemmer, Christian

Published
2022
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13. Monazite-Type SmPO 4 as Potential Nuclear Waste Form: Insights into Radiation Effects from Ion-Beam Irradiation and Atomistic Simulations.

Author

Leys, Julia M., Ji, Yaqi, Klinkenberg, Martina, Kowalski, Piotr M., Schlenz, Hartmut, Neumeier, Stefan, Bosbach, Dirk, and Deissmann, Guido

Subjects
RADIATION, IRRADIATION, AMORPHIZATION, ANNEALING of metals, RAMAN spectroscopy, THRESHOLD energy, RADIOACTIVE wastes, RAMAN scattering
Abstract

Single-phase monazite-type ceramics are considered as potential host matrices for the conditioning of separated plutonium and minor actinides. Sm-orthophosphates were synthesised and their behaviour under irradiation was investigated with respect to their long-term performance in the repository environment. Sintered SmPO4 pellets and thin lamellae were irradiated with 1, 3.5, and 7 MeV Au ions, up to fluences of 5.1 × 1014 ions cm−2 to simulate ballistic effects of recoiling nuclei resulting from α-decay of incorporated actinides. Threshold displacement energies for monazite-type SmPO4 subsequently used in SRIM/TRIM simulations were derived from atomistic simulations. Raman spectra obtained from irradiated lamellae revealed vast amorphisation at the highest fluence used, although local annealing effects were observed. The broadened, but still discernible, band of the symmetrical stretching vibration in SmPO4 and the negligible increase in P–O bond lengths suggest that amorphisation of monazite is mainly due to a breaking of Ln–O bonds. PO4 groups show structural disorder in the local environment but seem to behave as tight units. Annealing effects observed during the irradiation experiment and the distinctively lower dose rates incurred in actinide bearing waste forms and potential α-radiation-induced annealing effects indicate that SmPO4-based waste forms have a high potential for withstanding amorphisation. [ABSTRACT FROM AUTHOR]

Published
2022
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14. NFDI4Ing : the National Research Data Infrastructure for Engineering Sciences

Author

Schmitt, Robert H., Anthofer, Verena, Auer, Sören, Başkaya, Sait, Bischof, Christian, Bronger, Torsten, Claus, Florian, Cordes, Florian, Demandt, Évariste, Eifert, Thomas, Flemisch, Bernd, Fuchs, Matthias, Fuhrmans, Marc, Gerike, Regine, Gerstner, Eva-Maria, Hanke, Vanessa, Heine, Ina, Huebser, Louis, Iglezakis, Dorothea, Jagusch, Gerald, Klinger, Axel, Krafczyk, Manfred, Kraft, Angelina, Kuckertz, Patrick, Küsters, Ulrike, Lachmayer, Roland, Langenbach, Christian, Mozgova, Iryna, Müller, Matthias S., Nestler, Britta, Pelz, Peter, Politze, Marius, Preuß, Nils, Przybylski-Freund, Marie-Dominique, Rißler-Pipka, Nanette, Robinius, Martin, Schachtner, Joachim, Schlenz, Hartmut, Schwarz, Annett, Schwibs, Jürgen, Selzer, Michael, Sens, Irina, Stäcker, Thomas, Stemmer, Christian, Stille, Wolfgang, Stolten, Detlef, Stotzka, Rainer, Streit, Achim, Strötgen, Robert, Wang, Wei Min, and Lehrstuhl für Aerodynamik und Strömungsmechanik

Subjects
Ingenieurwissenschaften, DATA processing & computer science, ddc:000, ddc:620, ddc:004
Abstract

Zenodo : research shared 2020, (2020). doi:10.5281/ZENODO.4015201, Published by CERN, Genève

Published
2020
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18. Unraveling the Enhanced N2Activity on CuNi Alloy Catalysts for Ammonia Production: Experiments, DFT, and Statistical Analysis

Author

Agharezaei, Parastoo, Tomohiro, Noguchi Goroh, Kobayashi, Hirokazu, Schlenz, Hartmut, Yamauchi, Miho, and Ghuman, Kulbir Kaur

Abstract

One of the main challenges in designing catalysts for ammonia synthesis is to create active sites on the surface of the catalyst that prefers to reduce the strong N2molecule despite its highly stable structure. Binary alloys have been demonstrated as potential ammonia synthesis catalysts in the literature. However, for binary alloys to be commercially viable, one needs to improve their catalytic activity for N2reduction by strategically manipulating the several unique active sites present on their surface. Herein, by using computational tools, we created five different compositions of CuxNi1–x(0.5 ≤ x≤ 0.9) alloys via special quasi-random structure (SQS) and genetic algorithm (GA). The alloy with about 50% of Cu and 50% of Ni is predicted to have the highest catalytic activity based on the shift of the d-band center toward the Fermi level. We then synthesized MgO-supported Cu0.5Ni0.5nanoparticles and compared their activity for ammonia synthesis with that of Ni/MgO and Cu/MgO. It was found that the MgO-supported Cu0.5Ni0.5alloy possesses 21 times higher activity than Cu/MgO and 3 times higher than Ni/MgO for ammonia synthesis, confirming the computational results. To demonstrate the impact of alloying on the catalytic activity, we further investigated all the possible unique sites on the surface of the Cu0.5Ni0.5alloy for nitrogen reduction reaction (NRR) via density functional theory (DFT). The investigation of the 96 unique active sites on the Cu0.5Ni0.5surface demonstrated that the position and concentration of Ni atoms near each investigated adsorption site have a linear correlation with the adsorption energy of the N2. Along with the structural and electronic properties of the active sites modified by Ni, orientation of the N2molecule also plays an important role in determining the activity of the CuNi catalyst. These findings not only explained the notable increase in the activity of CuNi catalysts compared to the pure metals for NH3synthesis but also offered critical insights required to tailor the specific surface environment of CuNi catalysts for NRR. This knowledge can serve as a foundation for further developments in designing binary alloy catalysts for sustainable ammonia synthesis.

Published
2024
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32. Performance of DFT+ U method for prediction of structural and thermodynamic parameters of monazite-type ceramics.

Author

Blanca Romero, Ariadna, Kowalski, Piotr M., Beridze, George, Schlenz, Hartmut, and Bosbach, Dirk

Subjects
DENSITY functional theory, PREDICTION models, MONAZITE, CERAMIC materials, RADIOACTIVE waste management, THERMODYNAMICS, STRUCTURAL analysis (Engineering), RARE earth metals
Abstract

We performed a density functional theory (DFT) study of the monazite-type ceramics using DFT+ U method, where the Hubbard U parameters are derived ab initio, with the main goal in testing the predictive power of this computational method for modeling of f-electron materials that are of interest in nuclear waste management. We show that DFT+ U approach with PBEsol as the exchange-correlation functional significantly improves description of structures and thermodynamic parameters of lanthanide-bearing oxides and monazites over commonly used standard DFT (PBE) approach. We found that it is essential to use the Hubbard U parameter derived for a given element and a given structure to reproduce the structural parameters of the measured materials. We obtained exceptionally good description of the structural parameters with U parameter derived using the linear response approach of Cococcioni and de Gironcoli (Phys. Rev. B 2005, 71, 035105). This shows that affordable methods, such as DFT+ U with a clever choice of exchange-correlation functional and the Hubbard U parameter can lead to a good description of f-electron materials. © 2014 Wiley Periodicals, Inc. [ABSTRACT FROM AUTHOR]

Published
2014
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