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European Materials Modelling Council

Deliverables

Report on case studies describing the gained experience (obstacles etc.) -T4.4

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.

White paper on gaps and obstacles in materials modelling -T1.1-T1.5

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– T2.5

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.

Report on WP5 Expert Group Meetings v1

Digested report on WP5 Expert Group Meetings organised before M28.

Story boards of material modelling -T6.4

This deliverable will describe the story boards of material modelling benefits based on success stories elaborated in T6.3.

Updated EMMC Materials Modelling Roadmap (v2) -T7.4

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 – T2.6

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 – T2.3

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 - T2.4

Reference design for generic OSP with database integration.

Digested report on WP1 sessions from second Horizontal Workshop- T1.1-T1.5

Digested report on WP1 sessions from second Horizontal Workshop.

Digested report from expert group meeting on Coupling & Linking- T1.3

Digested report from expert group meeting on Coupling & Linking organised by EPFL in M26.

Digested reports from expert meeting on the promotion of discrete models in industry and on previous workshops of WP1 (horizontal workshop 1 and first focussed WP1+WP4+WP5 workshop with satellite multiscale meeting)- T1.2

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)

Report on business related quality attributes for industry Integration of materials modelling -T6.3

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 – T2.6

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 – T2.5

Report on first focused workshop discussion and stakeholder recommendations of Metadata Schema and Materials Modelling Ontology for semantic interoperability.

Reports on sessions in horizontal EMMC-CSA workshops, (including contribution to EMMC Roadmap (v2) -T6.2

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""- T1.2"

"Digested report from focussed workshop on ""physics- & data-driven models"" that is planed in M21-M22 in Uppsala."

Report on WP5 sessions within Horizontal Workshop 2

Digested report on WP5 sessions in Horizontal Workshop 2 (M30).

Document Materials Modelling Ontology in UML - T2.2

Document Materials Modelling Ontology in UML.

Translators user guide and Code of Conduct -T4.2

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.

Roadmap for the development of novel & improved materials models beyond existing gaps -T1.2

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 - T2.3

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 on Verification & Validation-T1.4, T1.5

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.

Updated EMMC Materials Modelling Roadmap (v1) -T7.4

The updated EMMC Materials Modelling Roadmap will be published as a public available document on the EMMC website in M10.

Roadmap for the development of coupling and linking strategies -T1.3

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 is based on the stakeholder discussion and recommendations of Metadata Schema and Materials Modelling Ontology for semantic interoperability – T2.2

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.

Report on adoption in teaching courses -T5.2

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.

Report on Horizontal Workshop 2 related to WP4 sessions, T4.1-T4.6

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 – T2.4

Update recommendations for the Review of Materials Modelling in particular regarding Open Standard Simulation Platforms.

Minutes on workshop, meeting and event outcome (v1) - T4.3

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.

Roadmap for the development of reliable error estimates for materials models (verification) and guidelines to accomplish a systematic workflow for validation of materials models (validation) - T1.4, T1.5

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.

Requirements for industry integration of materials modelling into their business decisions -T6.2

The deliverable will contain the requirements for industry integration of materials modelling into their business decisions.

Minutes on workshop, meeting and event outcome (v3) - T4.3

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.

Minutes on workshop, meeting and event outcome (v2) - T4.3

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 - T 2.1

Interoperability and Repositories Advisory Group (IRAG) Charter

"Digested report on focused WP1 + WP4 + WP5 + WP6 workshop on ""Industrial impact of materials modelling""-T1.2"

"Digested report on focused WP1 + WP4 + WP5 + WP6 workshop on ""Industrial impact of materials modelling"" that will be organised by POLITO."

Reports on sessions in horizontal EMMC-CSA workshops, (including contribution to EMMC Roadmap (v1) -T6.2

This deliverable will report on sessions in the first horizontal EMMC-CSA workshop, (including contribution to EMMC Roadmap.

Trainer networking platform (open for extension) is available at the EMMC website -T4.6

This deliverable consists in a collaborative online wiki, including the contact details of the trainers with expertise in specific topics linked to industrial problems.

White paper: Interoperable Concerted Materials Repositories (v2) -T3.2

Final Release of specifications taken into account feedback collected in the first focused workshop in task 3.4.

White paper for standards of modelling software development -T5.2

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.

Translators blog within the EMMC website -T4.2

This deliverable consists in setting up a Translators blog for exchange of ideas and information.

Material for training and workshops on software licensing and business models -T5.3

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: Strategies for companies to engage in materials modelling -T6.3

White paper will describe strategies for companies to engage in materials modelling.

EMMC Marketplace online web platform prototype (v2) -T3.6

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.

Training material for standards in software development -T5.2

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.

EMMC Marketplace online web platform prototype (v1) -T3.6

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.

White paper: Interoperable Concerted Materials Repositories (v1) -T3.2

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.

White Paper: EMMC Marketplace: a central Materials modelling (v2) -T3.3

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.

White Paper: EMMC Marketplace: a central Materials modelling Hub for Europe (v1) -T3.3

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.

White paper for software licensing and business models -T5.3

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.

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Publications

Towards Bridging the Data Exchange Gap Between Atomistic Simulation and Larger Scale Models

Author(s): David Reith, Mikael Christensen, Walter Wolf, Erich Wimmer, Georg J. Schmitz
Published in: 2017, Page(s) 45-55
Publisher: Springer International Publishing
DOI: 10.1007/978-3-319-57864-4_5

A Flowchart Scheme for Information Retrieval in ICME Settings

Author(s): Georg J. Schmitz
Published in: 2017, Page(s) 57-68
Publisher: Springer International Publishing
DOI: 10.1007/978-3-319-57864-4_6

Proceedings of the 4th World Congress on Integrated Computational Materials Engineering (ICME 2017)

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, ISBN 978-3-319-57864-4
Publisher: Springer International Publishing
DOI: 10.1007/978-3-319-57864-4

Software Platforms for Electronic/Atomistic/Mesoscopic Modeling: Status and Perspectives

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, 6/1, 2017, Page(s) 92-110, ISSN 2193-9764
Publisher: Springer International
DOI: 10.1007/s40192-017-0087-2

Entropy and Geometric Objects

Author(s): Georg J. Schmitz
Published in: Proceedings, 2/6, 2018, Page(s) 153, ISSN 2504-3900
Publisher: MDPI
DOI: 10.3390/ecea-4-05007

Scenario for Data Exchange at the Microstructure Scale

Author(s): G . J. Schmitz, H. Farivar, U. Prahl
Published in: Integrating Materials and Manufacturing Innovation, 6/1, 2017, Page(s) 127-133, ISSN 2193-9764
Publisher: Springer Professional
DOI: 10.1007/s40192-017-0092-5

Multiscale Modeling of Agglomerated Ceria Nanoparticles: Interface Stability and Oxygen Vacancy Formation

Author(s): Byung-Hyun Kim, Jolla Kullgren, Matthew J. Wolf, Kersti Hermansson, Peter Broqvist
Published in: Frontiers in Chemistry, 7, 2019, ISSN 2296-2646
Publisher: Frontiers in Chemistry
DOI: 10.3389/fchem.2019.00203

Fifty Shades of Water: Benchmarking DFT Functionals against Experimental Data for Ionic Crystalline Hydrates

Author(s): Getachew Kebede, Pavlin D. Mitev, Peter Broqvist, Anders Eriksson, Kersti Hermansson
Published in: Journal of Chemical Theory and Computation, 15/1, 2018, Page(s) 584-594, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.8b00423

Maximally resolved anharmonic OH vibrational spectrum of the water/ZnO(101¯0) interface from a high-dimensional neural network potential

Author(s): Vanessa Quaranta, Matti Hellström, Jörg Behler, Jolla Kullgren, Pavlin D. Mitev, Kersti Hermansson
Published in: The Journal of Chemical Physics, 148/24, 2018, Page(s) 241720, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/1.5012980

Identification of High‐Performance Single‐Atom MXenes Catalysts for Low‐Temperature CO Oxidation

Author(s): Cheng Cheng, Xilin Zhang, Zongxian Yang, Kersti Hermansson
Published in: Advanced Theory and Simulations, 2/8, 2019, Page(s) 1900006, ISSN 2513-0390
Publisher: Wiley Online Library
DOI: 10.1002/adts.201900006

STM Images of Anionic Defects at CeO2(111)—A Theoretical Perspective

Author(s): Matthew J. Wolf, Christopher W. M. Castleton, Kersti Hermansson, Jolla Kullgren
Published in: Frontiers in Chemistry, 7, 2019, ISSN 2296-2646
Publisher: Frontiers in Chemistry
DOI: 10.3389/fchem.2019.00212

From Ceria Clusters to Nanoparticles: Superoxides and Supercharging

Author(s): D. Du, J. Kullgren, K. Hermansson, P. Broqvist
Published in: The Journal of Physical Chemistry C, 123/3, 2019, Page(s) 1742-1750, ISSN 1932-7447
Publisher: American Chemical Society
DOI: 10.1021/acs.jpcc.8b08977

Screen-printed electrode as a cost-effective and miniaturized analytical tool for corrosion monitoring of reinforced concrete

Author(s): Alessandro Sassolini, Noemi Colozza, Elena Papa, Kersti Hermansson, Ilaria Cacciotti, Fabiana Arduini
Published in: Electrochemistry Communications, 98, 2019, Page(s) 69-72, ISSN 1388-2481
Publisher: Elsevier BV
DOI: 10.1016/j.elecom.2018.11.023

Hydrogen-Bond Relations for Surface OH Species

Author(s): Getachew G. Kebede, Pavlin D. Mitev, Peter Broqvist, Jolla Kullgren, Kersti Hermansson
Published in: The Journal of Physical Chemistry C, 122/9, 2018, Page(s) 4849-4858, ISSN 1932-7447
Publisher: American Chemical Society
DOI: 10.1021/acs.jpcc.7b10981

Dynamical and Structural Characterization of the Adsorption of Fluorinated Alkane Chains onto CeO 2

Author(s): Giovanni Barcaro, Luca Sementa, Susanna Monti, Vincenzo Carravetta, Peter Broqvist, Jolla Kullgren, Kersti Hermansson
Published in: The Journal of Physical Chemistry C, 122/41, 2018, Page(s) 23405-23413, ISSN 1932-7447
Publisher: American Chemical Society
DOI: 10.1021/acs.jpcc.8b05554

Red-shifting and blue-shifting OH groups on metal oxide surfaces – towards a unified picture

Author(s): Getachew G. Kebede, Pavlin D. Mitev, Wim J. Briels, Kersti Hermansson
Published in: Physical Chemistry Chemical Physics, 20/18, 2018, Page(s) 12678-12687, ISSN 1463-9076
Publisher: Royal Society of Chemistry
DOI: 10.1039/c8cp00741a

Screened hybrid functionals applied to ceria: Effect of Fock exchange

Author(s): Dou Du, Matthew J. Wolf, Kersti Hermansson, Peter Broqvist
Published in: Physical Review B, 97/23, 2018, ISSN 2469-9950
Publisher: American Physical Society
DOI: 10.1103/physrevb.97.235203

An ICME Process Chain for Diffusion Brazing of Alloy 247

Author(s): B. Böttger, R. Altenfeld, G. Laschet, G. J. Schmitz, B. Stöhr, B. Burbaum
Published in: Integrating Materials and Manufacturing Innovation, 7/2, 2018, Page(s) 70-85, ISSN 2193-9764
Publisher: Springer International Publishing
DOI: 10.1007/s40192-018-0111-1

AixViPMaP®—an Operational Platform for Microstructure Modeling Workflows

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, 8/2, 2019, Page(s) 122-143, ISSN 2193-9764
Publisher: Springer International Publishing
DOI: 10.1007/s40192-019-00138-3

Materials modelling, Terminology, classification and metadata

Author(s): EMMC
Published in: 2017
Publisher: CEN

European Materials Modelling Ontology (EMMO)

Author(s): Alexandra Simperler, Emanuele Ghedini, Jesper Friis, Gerhard Goldbeck, Georg Schmitz, Adham Hashibon
Published in: 1, 2018
Publisher: Leverhulme Research Centre for Functional Materials Design Inaugural Symposium

European Materials Modelling Council

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, ISBN 978-3-319-57863-7
Publisher: Springer International Publishing
DOI: 10.1007/978-3-319-57864-4_8

White paper for standards of modelling software development

Author(s): Wimmer Erich; Eyert Volker; Stokbro Kurt
Published in: 2018
Publisher: EMMC-CSA
DOI: 10.5281/zenodo.1240211

A GUIDE TO FIND THE RIGHT BUSINESS MODEL FOR MATERIALS MODELLING SOFTWARE

Author(s): Gerhard Goldbeck; Alexandra Simperler; Natalia Konchakova; Daniel Höche
Published in: 1, 2019
Publisher: EMMC-CSA
DOI: 10.5281/zenodo.3380362

Business Models and Sustainability for Materials Modelling Software

Author(s): Goldbeck, Gerhard; Simperler, Alexandra
Published in: 2019
Publisher: EMMC-CSA
DOI: 10.5281/zenodo.2541723

Report on Workshop on Interoperability in Materials Modelling

Author(s): Goldbeck Gerhard; Simperler Alexandra
Published in: 1, 2018
Publisher: EMMC-CSA
DOI: 10.5281/zenodo.1240228

Türöffner für Innovationen

Author(s): Christian Scherl
Published in: Upgrade, 2.19, 2019, Page(s) 33-35, ISSN 1862-4154
Publisher: Donauuniversität Krems

Materials Modelling: past, present, future (in German)

Author(s): Schmitz, G.J.
Published in: Forschungsmagazin RWTH THEMEN, 1/2019, 2019, Page(s) 8-15
Publisher: RWTH Aachen University