Deliverables
This deliverable consists in collecting case studies with high economic impact for convincing industry and especially SME’s to apply materials modelling in the value chain.
The Roadmaps and guidelines in D1.1-D1.3 and much of the material gathered and analyses made will be shaped into a scientific white paper for high spread and visibility.
Report on second focused workshop, in particular regarding the design and implementation of metadata schema for syntactic and semantic interoperability and the decision about going forward with Open Standard Simulation Platform reference design.
Digested report on WP5 Expert Group Meetings organised before M28.
This deliverable will describe the story boards of material modelling benefits based on success stories elaborated in T6.3.
The second update of the EMMC Materials Modelling Roadmap will result with the public available document on the EMMC website in M30.
Report on first horizontal workshop Metadata/Interoperability/ and Roadmap contributions
Update recommendations for the Review of Materials Modelling, in particular regarding the reference architecture for metadata-based semantic interoperability.
Reference design for generic OSP with database integration.
Digested report on WP1 sessions from second Horizontal Workshop.
Digested report from expert group meeting on Coupling & Linking organised by EPFL in M26.
Digested report from expert meeting on the promotion of discrete models in industry (Torino, February 2018) and on previous workshops of WP1 (horizontal workshop 1 and first focussed WP1+WP4+WP5 workshop with satellite multiscale meeting)
This deliverable will report on business related quality attributes for industry Integration of materials modelling.
Report on second horizontal workshop Interoperability/OSP sessions and Roadmap contributions.
Report on first focused workshop discussion and stakeholder recommendations of Metadata Schema and Materials Modelling Ontology for semantic interoperability.
This deliverable will report on the session in the second horizontal EMMC-CSA workshop, (including contribution to EMMC Roadmap).
"Digested report from focussed workshop on ""physics- & data-driven models"" that is planed in M21-M22 in Uppsala."
Digested report on WP5 sessions in Horizontal Workshop 2 (M30).
Document Materials Modelling Ontology in UML.
This deliverable is necessary so that manufactures know what to expect from Translators. The code of conduct will be disseminated as the basic definition of the role of Translators. The choice of which methodology to use will be based on the type of industry and on the level of modelling required.
We shall define a Roadmap that identifies existing gaps that need to be filled with respect to materials models and methods. Based on an analysis of the materials model development requirements for specific problems relevant to industry the Roadmap shall also suggest a priority among needs.
Design and Implementation of metadata schema for syntactic and semantic interoperability: a document for discussion at the Second Focussed Workshop.
Digested report from expert group meeting organized by UOY during M26-M28 on Verification & Validation, which will focus on issues related to both Tasks 1.4 and 1.5.
The updated EMMC Materials Modelling Roadmap will be published as a public available document on the EMMC website in M10.
We shall define a Roadmap that identifies the most urgent modelling gaps that exist in terms of coupling and linking of methods and models. A strong focus will lie on the physics/chemistry contents of the models, i.e. which information it is that needs to be transferred, consistently and systematically, between model types and how to achieve this.
Update recommendations for the Review of Materials Modelling based on the stakeholder discussion and recommendations of Metadata Schema and Materials Modelling Ontology for semantic interoperability.
This deliverable provides feedback on the adoption of materials modelling in teaching courses. Education and teaching of the next generation of scientists and engineers in the use of materials modelling is an essential pillar of the long-term success of this field and this will be assessed in this deliverable.
Digested report from the second horizontal workshop (M30) related to sessions of WP4.
Update recommendations for the Review of Materials Modelling in particular regarding Open Standard Simulation Platforms.
This deliverable (v1) reports the outcome of the expert meetings, which will be organized for different industry sectors of applications, in different regions in Europe. The topics of the workshop and the structure will be defined based on the results from the preliminary modelling-at-industry survey and using the most suitable translation methodology. Minutes of these meetings will be prepared and reported in this deliverable.
A Roadmap will be produced relating to how to achieve reliable uncertainty quantification of materials models. In addition, it will propose standards and guidelines on how to accomplish validation of materials models for industrial use.
The deliverable will contain the requirements for industry integration of materials modelling into their business decisions.
This deliverable (v3) reports the outcome of the expert meetings, which will be organized for different industry sectors of applications, in different regions in Europe. The topics of the workshop and the structure will be defined based on the results from the preliminary modelling-at-industry survey and using the most suitable translation methodology. Minutes of these meetings will be prepared and reported in this deliverable.
This deliverable (v2) reports the outcome of the expert meetings, which will be organized for different industry sectors of applications, in different regions in Europe. The topics of the workshop and the structure will be defined based on the results from the preliminary modelling-at-industry survey and using the most suitable translation methodology. Minutes of these meetings will be prepared and reported in this deliverable.
Interoperability and Repositories Advisory Group (IRAG) Charter
"Digested report on focused WP1 + WP4 + WP5 + WP6 workshop on ""Industrial impact of materials modelling"" that will be organised by POLITO."
This deliverable will report on sessions in the first horizontal EMMC-CSA workshop, (including contribution to EMMC Roadmap.
This deliverable consists in a collaborative online wiki, including the contact details of the trainers with expertise in specific topics linked to industrial problems.
Final Release of specifications taken into account feedback collected in the first focused workshop in task 3.4.
The result of this task is a white paper which describes development standards and guidelines for software development to facilitate the transfer from academic development work to successful applications by end users. Interoperability and the use of a common schemas will be an important aspect of this deliverable.
This deliverable consists in setting up a Translators blog for exchange of ideas and information.
This deliverable is a logical complement of the previous deliverable (D5.5). It provides specific guidelines for software licensing and business models in the form of training material.
White paper will describe strategies for companies to engage in materials modelling.
A second release of a web interface for the management of the databases and knowledge on the EMMC Marketplace based on semantic data and seamless interoperability.
The deliverable of this task consists of training material to be used for developers of modelling software. The form of this deliverable will be electronic documents and, as appropriate, tutorials and material for webinars.
A first version of a web interface for the management of the databases and knowledge on the EMMC Marketplace. First version will include at least simple directories and links to external marketplace and data repositories.
Initial draft release of materials repositories specifications in the marketplace. A collection of MODA for workflows that include materials data repositories and extracted requirements for metadata and wrapper API’s allowing the design of standard databases. The design will include an extension to the e-CUDS and Metadata developed by SimPhoNy and NanoSim.
Final draft of design and general recommendations and requirements for the Marketplace components including updates based on feedback from the first focused workshop in task 3.4.
Initial specifications draft of design including general recommendations and requirements for the Marketplace components. This will be the basis of the discussion notes for the workshops in Task 3.4. FRAUNHOFER will produce input to update the EMMC Roadmap.
This deliverable addresses the important issues of intellectual property rights and licensing schemes. The key outcome of this deliverable is raising the awareness of the economic impact of innovative materials modelling software.
Publications
Author(s): David Reith, Mikael Christensen, Walter Wolf, Erich Wimmer, Georg J. Schmitz
Published in: 2017, Page(s) 45-55
DOI: 10.1007/978-3-319-57864-4_5
Author(s): Georg J. Schmitz
Published in: 2017, Page(s) 57-68
DOI: 10.1007/978-3-319-57864-4_6
Author(s): Paul Mason, Charles R. Fisher, Ryan Glamm, Michele V. Manuel, Georg J. Schmitz, Amarendra K. Singh, Alejandro Strachan
Published in: The Minerals, Metals & Materials Series, 2017
DOI: 10.1007/978-3-319-57864-4
Author(s): Mikael Christensen, Volker Eyert, Arthur France-Lanord, Clive Freeman, Benoît Leblanc, Alexander Mavromaras, Stephen J Mumby, David Reith, David Rigby, Xavier Rozanska, Hannes Schweiger, Tzu-Ray Shan, Philippe Ungerer, René Windiks, Walter Wolf, Marianna Yiannourakou, Erich Wimmer
Published in: Integrating Materials and Manufacturing Innovation, Issue 6/1, 2017, Page(s) 92-110, ISSN 2193-9764
DOI: 10.1007/s40192-017-0087-2
Author(s): Georg J. Schmitz
Published in: Proceedings, Issue 2/6, 2018, Page(s) 153, ISSN 2504-3900
DOI: 10.3390/ecea-4-05007
Author(s): G . J. Schmitz, H. Farivar, U. Prahl
Published in: Integrating Materials and Manufacturing Innovation, Issue 6/1, 2017, Page(s) 127-133, ISSN 2193-9764
DOI: 10.1007/s40192-017-0092-5
Author(s): Byung-Hyun Kim, Jolla Kullgren, Matthew J. Wolf, Kersti Hermansson, Peter Broqvist
Published in: Frontiers in Chemistry, Issue 7, 2019, ISSN 2296-2646
DOI: 10.3389/fchem.2019.00203
Author(s): Getachew Kebede, Pavlin D. Mitev, Peter Broqvist, Anders Eriksson, Kersti Hermansson
Published in: Journal of Chemical Theory and Computation, Issue 15/1, 2018, Page(s) 584-594, ISSN 1549-9618
DOI: 10.1021/acs.jctc.8b00423
Author(s): Vanessa Quaranta, Matti Hellström, Jörg Behler, Jolla Kullgren, Pavlin D. Mitev, Kersti Hermansson
Published in: The Journal of Chemical Physics, Issue 148/24, 2018, Page(s) 241720, ISSN 0021-9606
DOI: 10.1063/1.5012980
Author(s): Cheng Cheng, Xilin Zhang, Zongxian Yang, Kersti Hermansson
Published in: Advanced Theory and Simulations, Issue 2/8, 2019, Page(s) 1900006, ISSN 2513-0390
DOI: 10.1002/adts.201900006
Author(s): Matthew J. Wolf, Christopher W. M. Castleton, Kersti Hermansson, Jolla Kullgren
Published in: Frontiers in Chemistry, Issue 7, 2019, ISSN 2296-2646
DOI: 10.3389/fchem.2019.00212
Author(s): D. Du, J. Kullgren, K. Hermansson, P. Broqvist
Published in: The Journal of Physical Chemistry C, Issue 123/3, 2019, Page(s) 1742-1750, ISSN 1932-7447
DOI: 10.1021/acs.jpcc.8b08977
Author(s): Alessandro Sassolini, Noemi Colozza, Elena Papa, Kersti Hermansson, Ilaria Cacciotti, Fabiana Arduini
Published in: Electrochemistry Communications, Issue 98, 2019, Page(s) 69-72, ISSN 1388-2481
DOI: 10.1016/j.elecom.2018.11.023
Author(s): Getachew G. Kebede, Pavlin D. Mitev, Peter Broqvist, Jolla Kullgren, Kersti Hermansson
Published in: The Journal of Physical Chemistry C, Issue 122/9, 2018, Page(s) 4849-4858, ISSN 1932-7447
DOI: 10.1021/acs.jpcc.7b10981
Author(s): Giovanni Barcaro, Luca Sementa, Susanna Monti, Vincenzo Carravetta, Peter Broqvist, Jolla Kullgren, Kersti Hermansson
Published in: The Journal of Physical Chemistry C, Issue 122/41, 2018, Page(s) 23405-23413, ISSN 1932-7447
DOI: 10.1021/acs.jpcc.8b05554
Author(s): Getachew G. Kebede, Pavlin D. Mitev, Wim J. Briels, Kersti Hermansson
Published in: Physical Chemistry Chemical Physics, Issue 20/18, 2018, Page(s) 12678-12687, ISSN 1463-9076
DOI: 10.1039/c8cp00741a
Author(s): Dou Du, Matthew J. Wolf, Kersti Hermansson, Peter Broqvist
Published in: Physical Review B, Issue 97/23, 2018, ISSN 2469-9950
DOI: 10.1103/physrevb.97.235203
Author(s): B. Böttger, R. Altenfeld, G. Laschet, G. J. Schmitz, B. Stöhr, B. Burbaum
Published in: Integrating Materials and Manufacturing Innovation, Issue 7/2, 2018, Page(s) 70-85, ISSN 2193-9764
DOI: 10.1007/s40192-018-0111-1
Author(s): L. Koschmieder, S. Hojda, M. Apel, R. Altenfeld, Y. Bami, C. Haase, M. Lin, A. Vuppala, G. Hirt, G.J. Schmitz
Published in: Integrating Materials and Manufacturing Innovation, Issue 8/2, 2019, Page(s) 122-143, ISSN 2193-9764
DOI: 10.1007/s40192-019-00138-3
Author(s): EMMC
Published in: 2017
Author(s): Alexandra Simperler, Emanuele Ghedini, Jesper Friis, Gerhard Goldbeck, Georg Schmitz, Adham Hashibon
Published in: Issue 1, 2018
Author(s): Nadja Adamovic, Pietro Asinari, Gerhard Goldbeck, Adham Hashibon, Kersti Hermansson, Denka Hristova-Bogaerds, Rudolf Koopmans, Tom Verbrugge, Erich Wimmer
Published in: Proceedings of the 4th World Congress on Integrated Computational Materials Engineering (ICME 2017), 2017, Page(s) 79-92
DOI: 10.1007/978-3-319-57864-4_8
Author(s): Wimmer Erich; Eyert Volker; Stokbro Kurt
Published in: 2018
DOI: 10.5281/zenodo.1240211
Author(s): Gerhard Goldbeck; Alexandra Simperler; Natalia Konchakova; Daniel Höche
Published in: Issue 1, 2019
DOI: 10.5281/zenodo.3380362
Author(s): Goldbeck, Gerhard; Simperler, Alexandra
Published in: 2019
DOI: 10.5281/zenodo.2541723
Author(s): Goldbeck Gerhard; Simperler Alexandra
Published in: Issue 1, 2018
DOI: 10.5281/zenodo.1240228
Author(s): Christian Scherl
Published in: Upgrade, Issue 2.19, 2019, Page(s) 33-35, ISSN 1862-4154
Author(s): Schmitz, G.J.
Published in: Forschungsmagazin RWTH THEMEN, Issue 1/2019, 2019, Page(s) 8-15
Software
Author(s): Uhrin, Martin; Sebastiaan P., Huber
DOI: 10.5281/zenodo.3970461
Publisher: Zenodo
