CORDIS - EU research results
CORDIS

Formulations and Computational Engineering

Deliverables

Workflow Interfaces

D3.3 - Interfaces to the materials data and modelling tools (M10) and definition of the specific extension points and services related to the database and material modelling tools (M24) (OTHER, PU, Granta, M24; Task 3.3)

BDSS with Workflow Elements

D3.4 - BDSS framework implementation allowing the integration and management of workflows (M16), User interface (either CLI or GUI) (M17) and mechanisms to execute the workflow (M36) (OTHER, PU, ENT, M36; Task 3.4)

Release of the FORCE BDSS framework

D1.7: First release of the FORCE BDSS framework with modelling workflows and initial BDSS system (M12) and continuous updates adding more features as they become available.; (OTHER, PU, ENT, M49; Task 1.7)

MCO wrappers

D4.1- MCO solver wrapper interface definitions (M8) and wrappers (M10) enabling a first instalment of BDSS for one demonstrator based on incomplete objectives but fully integrated cost measure interfaces. Additional solver tuning/adaptation towards the demonstrators needs (M18) and Continuous updates as needed. (Remark: this deliverable strongly correlates to D1.7). (OTHER, PU, ITWM, M51; Task 4.1)

Unstructured Data Acquisition

D4.6 - Data acquired from one demonstrator for the prototype implementation (M10) and set of tools for extracting information from unstructured data (M24) (OTHER, PU, IBM, M24; Task 4.6)

Cognetive and Surrogate Methods

D2.8 - Cognitive and surrogate methods (OTHER, PU, IBM, M36; Task 2.8)

BDSS Workshop

D6.5 - First Workshop: metadata schema and interoperability in BDSS (OTHER, PU, Fraunhofer, month 24)

Final BDSS Deployments

D5.3 - Deployment of the BDSS on the FORCE cloud and beneficiaries: - Installed Apps at the Industry partner own intranet infrastructure. (M40) and installation procedure of the BDSS platform documented. (M51) (OTHER, CO, Fraunhofer IWM, M51; Task 5.3)

Documentation and tutorials

D1.8: Release of the documentation and tutorials (M18) and updates (final M42). (OTHER, PU; ENT, M49; Task 1.8);

Workflow Elements

D3.2 - Workflow elements and connections first release M10 (towards D1.7) and continuous updates to final release at M36 (OTHER, PU, ES, M36; Task 3.2)

Software repository

D1.5: Software repository and collaboration environment (first version M2, final M30). Continuous updates and maintenance. (OTHER, CO, ENT, M30; Task 1.5)

Interface Wrappers for Cognetive Engine

D2.7: Wrappers for materials cognitive engine interrogation, first release at M20 and continuous updates thereafter, including a Scheme to use data extracted by cognitive engine to initialize materials modelling (OTHER, PU, IBM, M30; Task 2.7)

Interface Wrappers for Modelling Tools

D2.5: Interface wrappers for Modelling tools with updated versions (M12, M36). (OTHER, PU, Fraunhofer IWM, M36, Task 2.5)

Interface Wrappers for Dataspaces

D2.6: Interface wrappers for databases, first release at M10, continuously updated (OTHER, PU, Granta, M30; Task 2.6)

Legacy Knowledge Extraction Tools

D4.3- Tools for knowledge extraction from legacy cost measure data sources, updated versions as described in task 4.3. (OTHER, PU, ES, M6; Task 4.3)

BDSS Tutorials

D6.4 - BDSS Tutorials (OTHER, PU, ENT, 15, 40)

Dissemination Tools

D6.1 - Establishment of dissemination tools (public website, flyer, press release, social media, cloud services) (OTHER, PU, Fraunhofer, month 4)

Metadata schema representation

D1.6: Metadata schema representation in standard state of the art mark-up language (YAML or JSON), release 1 (M10) and 2 (M30); (OTHER, PU, Fraunhofer IWM, M30; Task 1.6)

Integration of Constrains and IP

D4.4 - Integration of constraints in prototype (M10), an editor for defining constraints (M20), and integration of cognitive modelling for regulation and IP issues constraining the optimization (M36). (OTHER, PU, Fraunhofre ITWM, M36; Task 4.4)

Extension Points

D3.6 - Definitions of the extension points and services related to the modeFRONTIER integration (either required by or contributing to), and documentation thereof (M30), reference implementation of third-party software integration M(40) (OTHER, PU, ES, M40; Task 3.6)

Initializers

D4.5 - Initializers prototype based on Task 4.6 and 4.8 (M12), initializers as interfaces from data and cognitive tools to material modelling workflows (M18), and continuous updates to the interfaces and initialisers thereafter towards final release. (OTHER, PU, Fraunhofre ITWM, M36; Task 4.5)

BDSS cloud services

D1.9: Initial release of the cluster (M12) and BDSS cloud services (Updated continuously). (OTHER, CO, Fraunhofer IWM, M50; Task 1.9)

KPI Wrappers

D4.2- KPI wrappers and constraint module fully functional, editors available. First release M18, updated as described in the Task 4.2 towards final release. (OTHER, PU, ITWM, M36; Task 4.2)

FORCE Modelling MODA

D2.1: FORCE Modelling extended MODA for each of the demonstration applications in WP5.(R, PU, IBM, M3; Task 2.1)

Translators and Sourcing Handling Reports

D5.2 - Plan and content for the Training of industrial Translators Workshop (M38), report on common issues of handling sourcing (M41) and report on impact measures and success case studies of BDSS (M51). (R, PU, Fraunhofer ITWM, M51; Task 5.2)

Numerical uncertainties

D2.4: Delivery of a set of tools to evaluate numerical uncertainties within a dataset (M12) including Complete data quality assessment for all data-sources (structured/unstructured) (M30). (R, PU, IBM, M30; Task 2.4)

FORCE framework requirements

D1.4: FORCE framework requirements for API and metadata release 1 (M8) and 2 (M18). (R, PU, Fraunhofer IWM, M18; Task 1.4)

Materials modelling components Dataspace Requirements

D2.2: Tested, validated materials modelling components and wrappers for each step of the workflow, for each of the application cases, including pre- and post-processing based on the integrated platform as defined in Task 2.1. Three update versions at M16, M19 and M36 (R, PU, Upat, M36; Task 2.2)

MCO protocols

D3.5 - Protocols to integrate the MCO meta workflow(M24), and definitions of the extension points and services related to the MCO meta-workflow (M40) (R, PU, Fraunhofer ITWM, M40; Task 3.4)

FORCE MODA Template for C&L and Pre/Post-Processing

D1.1: FORCE MODA template for coupling and linking including pre- and post-processing, UE and databases. (R, PU, Fraunhofer IWM, M3, Task 1.1)

Workflow Specifications

D3.1 - Specification of workflow elements and connections first version M6, continuously updated towards final release (M18) (R, PU, ES, M18; Task 3.1)

FORCE MODA template for KPIs

D1.2: FORCE MODA template (in word and html forms) including support for KPIs (R, PU, Fraunhofer ITWM, M5; Task 1.2)

Dataspace Requirements

D2.3: Definition of requirements for data spaces in support of BDSS workflows (M6) including prioritised data space features to enable a robust initial data system in support of BDSS (M23) and Gap analysis of outstanding features for delivery beyond the project timeframe (M36). (R, PU, Granta, M36; Task 2.3)

Final BDSS MODA and Translators Report

D5.1 - Filled extended FORCE MODA for the whole BDSS workflow including KPIs and MCOs and other BDSS elements (M8), initial translation of demonstrators to a multi criterial optimization model and Report on Best Translation Practices (M18) and report on change management and training of Translators (M48) (R, PU, Fraunhofer ITWM, M48; Task 5.1)

FORCE MODA template for whole BDSS

D1.3: FORCE MODA template (in word and html forms) for the whole BDSS workflow. (R, PU, Fraunhofer ITWM, M12; Task 1.3)

Data Management Plan

D6.2 - Elaboration of a Data management Plan (ORDP, PU, Fraunhofer, M6, 16, 26, 36, 51)

European Workshop

D6.7 - European workshop: BDSS Training (OTHER, PU, Unilever, M50)

Publications

Two-species models for the rheology of associative polymer solutions: Derivation from nonequilibrium thermodynamics

Author(s): Pavlos S. Stephanou, Ioanna Ch. Tsimouri, Vlasis G. Mavrantzas
Published in: Journal of Rheology, Issue 64/4, 2020, Page(s) 1003-1016, ISSN 0148-6055
Publisher: Society of Rheology
DOI: 10.1122/8.0000038

Quantitative Prediction of the Structure and Viscosity of Aqueous Micellar Solutions of Ionic Surfactants: A Combined Approach Based on Coarse-Grained MARTINI Simulations Followed by Reverse-Mapped All-Atom Molecular Dynamics Simulations

Author(s): Stavros D. Peroukidis, Dimitrios G. Tsalikis, Massimo G. Noro, Ian P. Stott, and Vlasis G. Mavrantzas
Published in: Journal of Chemical Theory and Computation, 2020, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.0c00229

The impact of molecular simulations in gas-phase manufacture of nanomaterials

Author(s): Vlasis G Mavrantzas, Sotiris E Pratsinis
Published in: Current Opinion in Chemical Engineering, Issue 23, 2019, Page(s) 174-183, ISSN 2211-3398
Publisher: Elsevier BV
DOI: 10.1016/j.coche.2019.04.006

Pressure- and Temperature-Induced Monoclinic-to-Orthorhombic Phase Transition in Silicalite‑1

Author(s): N. Lempesis, N. Smatsi, V.G. Mavrantzas and S.E. Pratsinis
Published in: Journal of Physical Chemistry, 2018, ISSN 1932-7455
Publisher: American Chemical Society
DOI: 10.1021/acs.jpcc.8b00400

Pragmatic interoperability and translation of industrial engineering problems into modelling and simulation solutions

Author(s): Horsch, Martin Thomas; Chiacchiera, Silvia; Seaton, Michael A.; Todorov, Ilian T.; Schembera, Björn; Klein, Peter; Konchakova, Natalia A.
Published in: Issue 2, 2020
Publisher: Zenodo
DOI: 10.5281/zenodo.3902881

Guideline Business Decision Support Systems (BDSS) for Materials Modelling

Author(s): Dykeman, Donna; Hashibon, Adham; Klein, Peter; Belouettar, Salim
Published in: Issue 1, 2020
Publisher: EMMC
DOI: 10.5281/zenodo.4054009

Translation in Materials Modelling – Process and Progress

Author(s): Klein, Peter; Konchakova, Natalia; Hristova-Bogaerds, Denka G.; Noeske, Michael; Simperler, Alexandra; Goldbeck, Gerhard; Höche, Daniel
Published in: Issue 1, 2021
Publisher: Zenodo
DOI: 10.5281/zenodo.4729918

Pragmatic interoperability and translation of industrial engineering problems into modelling and simulation solutions

Author(s): Horsch, Martin Thomas; Chiacchiera, Silvia; Seaton, Michael A.; Todorov, Ilian T.; Schembera, Björn; Klein, Peter; Konchakova, Natalia A.
Published in: Issue 1, 2021
Publisher: Inprodat
DOI: 10.5281/zenodo.4749106

A Practical Approach to Ontology-Based Data Modelling for Semantic Interoperability

Author(s): T. Hagelien, H. Preisig, N. Abtahi, J. Friis, P. Rønningen, H. Rusche, S. Belouettar, N. Konchakova, P. Klein
Published in: 14th WCCM-ECCOMAS Congress, 2020
Publisher: CIMNE
DOI: 10.23967/wccm-eccomas.2020.035

Mechanical testing ontology for digital-twins: A roadmap based on EMMO

Author(s): Morgado, J.F.; Ghedini, E.; Goldbeck, G.; Hashibon, A.; Schmitz, G.J.; Friis, J.; Baas, A.F. de
Published in: Fraunhofer IWM, Issue 1, 2020
Publisher: CEUR Workshop Proceedings

Corpus Conversion Service - A Machine Learning Platform to Ingest Documents at Scale

Author(s): Peter W J Staar, Michele Dolfi, Christoph Auer, Costas Bekas
Published in: Proceedings of the 24th ACM SIGKDD International Conference on Knowledge Discovery & Data Mining - KDD '18, 2018, Page(s) 774-782, ISBN 9781-450355520
Publisher: ACM Press
DOI: 10.1145/3219819.3219834

Ontologies In Computational Engineering

Author(s): H. Preisig, T. Hatelien, H. Rusche, N. Abtahi, S. Belouettar, P. Klein, N. Konchakova
Published in: 14th WCCM-ECCOMAS Congress, 2020
Publisher: CIMNE
DOI: 10.23967/wccm-eccomas.2020.262

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