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Data Technology in Materials Modelling SPRINGER BRIEFS IN APPLIED SCIENCES AND TECHNOLOGY Martin Thomas Horsch Silvia Chiacchiera Welchy Leite Cavalcanti Björn Schembera Data Technology in Materials Modelling SpringerBriefs in Applied Sciences and Technology SpringerBriefs present concise summaries of cutting-edge research and practical applications across a wide spectrum of fields. Featuring compact volumes of 50 to 125 pages, the series covers a range of content from professional to academic. Typical publications can be: • A timely report of state-of-the art methods • An introduction to or a manual for the application of mathematical or computer techniques • A bridge between new research results, as published in journal articles • A snapshot of a hot or emerging topic • An in-depth case study • A presentation of core concepts that students must understand in order to make independent contributions SpringerBriefs are characterized by fast, global electronic dissemination, standard publishing contracts, standardized manuscript preparation and formatting guidelines, and expedited production schedules. On the one hand, SpringerBriefs in Applied Sciences and Technology are devoted to the publication of fundamentals and applications within the different classical engineering disciplines as well as in interdisciplinary fields that recently emerged between these areas. On the other hand, as the boundary separating fundamental research and applied technology is more and more dissolving, this series is particularly open to trans-disciplinary topics between fundamental science and engineering. Indexed by EI-Compendex, SCOPUS and Springerlink. More information about this series at http://www.springer.com/series/8884 Martin Thomas Horsch • Silvia Chiacchiera • Welchy Leite Cavalcanti • Björn Schembera Data Technology in Materials Modelling 123 Martin Thomas Horsch Silvia Chiacchiera High-Performance Computing STFC Daresbury Laboratory Center Stuttgart Daresbury, Cheshire, UK Stuttgart, Germany Björn Schembera Welchy Leite Cavalcanti High-Performance Computing Fraunhofer IFAM Center Stuttgart Bremen, Germany Stuttgart, Germany ISSN 2191-530X ISSN 2191-5318 (electronic) SpringerBriefs in Applied Sciences and Technology ISBN 978-3-030-68596-6 ISBN 978-3-030-68597-3 (eBook) https://doi.org/10.1007/978-3-030-68597-3 © The Author(s) 2021 This book is an open access publication. Open Access This book is licensed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits use, sharing, adap- tation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license and indicate if changes were made. The images or other third party material in this book are included in the book’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the book’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. The use of general descriptive names, registered names, trademarks, service marks, etc. in this publi- cation does not imply, even in the absence of a specific statement, that such names are exempt from the relevant protective laws and regulations and therefore free for general use. The publisher, the authors and the editors are safe to assume that the advice and information in this book are believed to be true and accurate at the date of publication. Neither the publisher nor the authors or the editors give a warranty, expressed or implied, with respect to the material contained herein or for any errors or omissions that may have been made. The publisher remains neutral with regard to jurisdictional claims in published maps and institutional affiliations. This Springer imprint is published by the registered company Springer Nature Switzerland AG The registered company address is: Gewerbestrasse 11, 6330 Cham, Switzerland Preface With this Springer Brief volume, we aim at disseminating information on recent work, including work in progress, towards developing metadata standards and digital platforms in the field of materials modelling. This work targets applications in the engineering sciences as well as industrial research and development in chemical and mechanical process technology. Digitalization in these fields is sig- nificantly advanced by public funding, notably through EU’s Horizon 2020 and (prospectively) Horizon Europe programmes, the DFG programme for National Research Data Infrastructures (NFDI) and BMBF programmes including Material Digital, among many others. The viability and uptake of metadata standards and digital platforms depend strongly on an exchange of ideas between development efforts. In our field, com- munity organizations such as the Research Data Alliance, the European Materials Modelling Council and CECAM (Centre Européen de Calcul Atomique et Moléculaire) support this exchange through a multitude of events, white papers, and coordinated activities and task groups. It is our hope that all these endeavours will collaborate as closely as possible and jointly be successful at making FAIR data management ubiquitous in materials modelling. This work is intended as an input to this collaboration that is necessary, in our view. It is therefore intentionally pub- lished at a stage long before these developments can be regarded as finished, and we would like to encourage its readers to take this as an opportunity to engage in criticism and formulate recommendations for future work. Daresbury, UK Martin Thomas Horsch Daresbury, UK Silvia Chiacchiera Bremen, Germany Welchy Leite Cavalcanti Stuttgart, Germany Björn Schembera September 2020 v Acknowledgements The co-authors M. T. H., S. C. and W. L. C. acknowledge funding from EU’s Horizon 2020 research and innovation programme under grant agreement no. 760907 (VIMMP). The co-author B. S. acknowledges funding from the German Federal Ministry of Education and Research (BMBF) under grant no. FDM-008 (Dipl-Ing). This work was facilitated by activities of Inprodat e.V., Kaiserslautern. The authors would like to thank N. Adamovic, B. Andreon, P. Asinari, F. Bach, Y. Bami, E. Bayro Kaiser, M. F. Bernreuther, A. Bhave, G. Boccardo, T. Bönisch, H. Brüning, V. Bunakov, P. Carbone, V. Carrillo Beber, M. Chiricotto, J. Díaz Brañas, S. Druskat, F. Duchateau, A. Duff, A. M. Elena, J. D. Elliott, E. Fayolle, A. Fiseni, Y. Fournier, J. Francisco Morgado, J. Friis, E. Ghedini, G. Goldbeck, P. Gralka, J. Handsel, N. Hansen, A. Hashibon, C. Henry, M. Hoffmann, D. Iglezakis, E.-D. Janotka, G. Kanagalingam, P. Klein, R. Kodžius, N. A. Konchakova, R. Kunze, V. Kushnarenko, M. Lísal, A. Lister, V. Lobaskin, S. Metz, J.-P. Minier, G. Mogni, C. Niethammer, P. Neumann, P. Noyret, E. Ntainjua, I. Pagonabarraga Mora, S. Pařez, T. Petrenko, B. Planková, G. Reina, M. M. Resch, P. Schiffels, G. J. Schmitz, A. Scotto di Minico, M. A. Seaton, K. Sen, A. Simperler, K. Šindelka, A. Singhal, S. Stephan, V. Stobiac, G. Summer, I. T. Todorov, D. Toti, M. Verlage, J. Vrabec, and C. Yong for fruitful discussions at various stages of this work. vii Contents 1 Introduction ........................................... 1 1.1 Digitalization and Data Management ...................... 1 1.2 Semantic Interoperability ............................... 2 1.3 Semantic Assets and Metadata Categories .................. 5 1.4 Perspective and Outline of the Book ...................... 7 References ............................................. 10 2 Research Data Infrastructures and Engineering Metadata ........ 13 2.1 Engineering Metadata ................................. 13 2.1.1 How to Engineer Metadata ........................ 14 2.1.2 Metadata for Engineering: The EngMeta Metadata Scheme ...................................... 18 2.2 Research Data Infrastructures ........................... 22 2.2.1 Requirements and Functions ....................... 22 2.2.2 Architectures .................................. 23 2.2.3 Examples of Research Data Infrastructures in Materials Modelling .................................... 25 References ............................................. 28 3 Marketplace-Level Domain Ontologies ....................... 31 3.1 Ontologies and Formal Notation ......................... 31 3.2 European Virtual Marketplace Framework .................. 35 3.3 Modelling, Simulation and Computational Resources .......... 38 3.4 Engineering Applications and Validation ................... 43 3.5 Training and Communication ........................... 47 References ............................................. 52 ix x Contents 4 Semantic Technology for Simulations and Molecular Particle- Based Methods ......................................... 55 4.1 Brief Overview of Ontologies for Modelling and Simulation ..... 55 4.1.1 Examples of Applications ......................... 56 4.2 Other Relevant Assets and Approaches .................... 57 4.3 Software Capabilities ................................. 58 4.4 Variables and Functions ............................... 62 4.4.1 Simulation Variables vs Physical Properties ........... 67 4.5 EngMeta and VIMMP Ontologies ........................ 67 4.6 Closing Thoughts .................................... 68 References ............................................. 68 5 Applications of the Metadata Standards ...................... 71 5.1 Representing Scenarios
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