EMMC

emmc.info

European Materials & Modelling Ontology INTERSECT extension

branches/contributions Authors: Adham Hashibon, Fraunhofer IWM. Adham.hashibon@iwm.fraunhofer.de

European Materials Modelling Council

EM&MO specific extensions and branches/contributions from several EU

projects

EMMC

https://emmc.info/

• This presentation is to compliment the one by Gerhard Goldbeck et all on EMMO.

• This is WIP, extension proposals to EMMO branches and additional terms from all projects are to be submitted for review to the EMMO governing body as established by the EMMC

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EMMC

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EMMO Extensions implemented in 8 EU projects

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ReaxPRO (LOGO)

EMMC

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Planned Extension Proposals

• Most ontology branches are planned to be openly shared with all relevant stakeholders, especially through the EMMC community

• Extending with ontology classes in relevant application fields for – physical quantities (properties), – materials, – models, – solvers, pre- and post-processors, system and device as well as entire

computational representation of the simulation – workflows

• In addition: – Graphical User Interfaces and other user interaction elements – Online Apps and services

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EMMC

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Practical Implementations (1) • Ontology coding:

– Practical implementation of these domain specific extension are coded in OWL and SimPhoNY-YAML

• EMMO-Compliant Data Structures: – Support for CUDS (Common Universal Data Structure)

• Built originally during the SimPhoNY EU FP7 project and further extended in multiple projects (FORCE, MARKETPLACE, SIMDOME,…)

– The CUDS obtained from EMMO are termed: EMMO-CUDS and are directly (automatically) built from EMMO entities using transpilers (metacompilers) preserving consistency of data and semantics in applications

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EMMC

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Practical Implementations (2) • Mereotopology:

– EMMO-CUDS are containers that respect the mereotopological relations of EMMO natively

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EMMC

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Practical Implementations (3) • Standard File Formats H5CUD

– Semantic common file data format specifications (based widely popular, industry standard HDF5)

– The organisation of data and naming of entities is compliant with EMMO-CUDS

• The inclusion of EMMO information as coded using CUDS means that all components of the file can be traced back to EMMO individuals.

– Ongoing work to include EMMO relations and reasoning

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EMMC

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Practical Implementations (4) • Software interface Wrappers for simulation and database tools

– Support e/a/m/c models and related software, e.g., - Quantum espresso, lammps, Gromacs, espresso, Liggghts,

SimPARTIX, open-FOAM, Abaqus, Fluent, … - Workflow managers and provenance

- AiiDA (http://www.aiida.net/) - CWL (https://www.commonwl.org/) - and more…

- Wrappers are the backbone of the interoperability enabling data sharing and transfer between applications.

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OSP-CORE

Wrapper

Database

Wrapper

Tool

Wra

pper

Sim

ulat

ion

Wrapper

HDF5

EMMC

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Practical Implementations (4) • Dataspace management system (DSMS)

– a system to provide an infrastructure to manage data access seamlessly to multiple heterogeneous data resources

• Repositories, databases, files, servers, etc.. • It uses EMMO-CUDS to represent all data and

their connections forming knowledge graphs and semantic networks

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DSMS

DB

EMMO-CUDS

Instances (individuals)

Ontology View

EMMC

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Intended Purpose (Summary from all mentioned projects)

• Computational representation – of top-down and bottom-up workflows including the user case and all

computational details and GUI elements • Wrapper development • Dataspaces • Marketplace services • Integrated materials modelling workflows • Coupling and Linking • Characterisation • Pre and post processing • Manufacturing processes (as far as needed for the demonstration cases)

EMMC

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Application Domains

• Interoperable Material-to-Device simulation box for disruptive electronics – optimization of the characteristics of synaptic

electronic devices (such as ferroelectric-based logic, PCM memories and selectors) from the characterization, control and tuning of the materials.

– electronic, atomistic and continuum modelling – data based modelling – workflows

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http://intersect-project.eu/ Start: 1.1.2019

GA No. 814487

EMMC

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INTERSECT scheme

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INTERSECT scheme

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EMMO description of workflows using AiiDA-SimPhoNY

output/input (materials property)

Device simulation

(device property)

EMMC

https://emmc.info/

INTERSECT consortium

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interoperable material-to-device simulation box for disruptive electronics

EMMC

https://emmc.info/

Application Domains

• Formulations and Computational Engineering • Business Decision Support Systems:

– Combine materials and business modelling to explore what technical solutions are economically viable

• In addition to modelling, ontology for – Multi-criteria optimisations, – KPI – Business attributes

• CO: Adham Hashibon (Fraunhofer IWM) • Ontology work (lead):

– Adham Hashibon

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http://the-force-project.eu - Start 1.1.2018

GA. No 721027

EMMC

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Application Domains – Personal care liquids:

• Design consumer segmented personal care fluids – Rigid PU foams:

• Low K-value PU insulation – Fast curing inks:

• PU process optimisation & ink formulation design

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http://the-force-project.eu - Start 1.1.2018

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FORCE Partners

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Application Domains

Materials modelling marketplace for increased industrial innovation Next generation system integration tangible and intangible materials model components to support innovation in industry NMBP-25-2017

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http://the-marketplace-project.eu - Start 1.1.2018

GA. No. 760173

EMMC

https://emmc.info/

Application Domains • The MARKETPLACE project covers also

ontologies for: – Mathematical formulas – Processes – Databases – Materials relations, Models, solvers, – Material digital representation, characterisation, processing and

manufacturing steps related to the industrial application field covered in the project

– Homogenisation, localisation and coupling and linking – Databases – API elements (common API) – Workflow processes – Translation – IP protection – User management

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http://the-marketplace-project.eu - Start 1.1.2018

EMMC

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Application Domains • Industrial Application Fields

– Additive manufacturing – Screen printing processes – Ceramic injection molding – Nano-based catalysis systems – Materials for photovoltaic cell printing – 3D printing of metals

• CO: Adham Hashibon (Fraunhofer IWM) • Ontology development:

– All partners lead by A. Hashibon, Gerhard Goldbeck, Heinz Preisig, Georg Schmitz, Jesper Friis, Kwang-Leong Cho, …

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EMMC

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Marketplace Partners

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EMMC

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Application Domains VIMMP – Virtual Materials Marketplace (GA 760907) - VIMMP is an user-friendly hub that provides:

- effective use of materials modelling by a wide range of stakeholders facilitating an accelerated speed of development and market deployment of new materials.

• Ontology for models and simulations, ontologies for services (Components such as

translation, training, experts) • What is the intended purpose of your ontology?”

– 1) Structure data ingest at web frontends on virtual marketplace platforms – 2) Facilitate semantic technology operating at virtual marketplace platforms – 3) Integration of materials models from repositories into workflows and

platforms – 4) Interoperability between repositories, marketplaces, open translation

environments, and other components

www.vimmp.eu

started on 01.01.2018

EMMC

https://emmc.info/

Application Domains • Ontology for models and simulations,

ontologies for services (Components such as translation, training, experts)

www.vimmp.eu

EMMC

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Partners

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EMMC

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Application Domains

• Joint Marketplaces specific Ontology development • European Virtual Marketplace Ontology EVMPO

– Focuses on the services, such as Translations, Education and Training

• Ontology dev (lead): – George J. Schmitz (ACCESS) – Martin Hoerch (STFC)

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http://The-marketplace-project.eu www.vimmp.eu

See separate slide deck

EMMC Application Domains

i. develop an industry-ready Open Simulation Platform (OSP) based on EU/EMMC standards

i. combining, further developing and adapting existing open source software (TRL 4 or higher) developed within previous EU FP7/H2020 projects (SimPhoNy, NanoDome, MoDeNa) and FP7 ERC grant (STRATUS).

ii. provide a ready to use representative set of modelling software iii. to demonstrate the exploitation potential of the SimDOME on relevant industrial use cases in the

fields of

i. gas and liquid phase material synthesis,

ii. molecule characterization and

iii. chemical kinetics (the Applications).

iv. to integrate and provide the upscaled software and services for maintenance and support via the existing and future European Materials Modelling Marketplaces (EMMM), the network of modelling translation environments and the Open Innovation modelling test beds.

• CO. Emanuele Ghedini, ALMA MATER STUDIORUM - UNIVERSITA DI BOLOGNA • Ontology development (lead):

• Emanuele Ghedini, Adham Hashibon

DEVELOP

PROVIDE

DEMONSTRATE

INTEGRATE

Digital Ontology-based Modelling Environment for Simulation of materials GA. No. 814492

EMMC Project Applications NAME MATERIAL MODEL

TYPES EXISTING CODES TO BE DEV.

APP

LIC

AT

ION

S

MOLECULAR SPECTROSCOPY RECONSTRUCTION

photoactive molecular materials

electronic, atomistic

COBRAMM ERC-2011-AdG STRATUS

GAS PHASE NANOPARTICLE SYNTHESIS

metallic and ceramic nanoparticles

mesoscopic, continuum

NanoDome NMP-2014-20 NanoDome

WET-ROUTE MATERIAL SYNTHESIS

metal hydroxides (Ni, Mn, Co) continuum

PBE-CFD NMP-2013-SMALL-7 MoDeNa

GENERALIZED CHEMICAL KINETICS (ONTOKIN)

carbon black and nanoparticle emission

mesoscopic, continuum

kinetics-MoDSTM

(commercial software suite)

EMMC Application Domains • Active & intelligent PAckaging materials and display cases as a tool for preventive conservation of

Cultural Heritage - APACHE • Grant Agreeement: 814496 • PREVENTIVE CONSERVATION

• Degradation of movable tangible Cultural Heritage can be significantly increased by disadvantageous and unstable climate conditions, light, and pollution. Preventive Conservation purpose is to avoid and minimize future degradation and loss of Cultural Heritage.

• APACHE project will: • consider the interdisciplinarity of preventive conservation that refers to material science,

conservation, chemistry, system science, biology, engineering and management; • acknowledge and adopt international standard and recommendations for environmental

conditions for collection; • answer questions regarding both environmental and economic impacts of the innovative

solutions. • CO: Piero Baglioni - Department of Chemistry and CSGI, room 295

University of Florence • Ontology lead:

• Adham Hashibon

EMMC

RESTful API APP front end With search and query functionality

Data Space Management System (DSMS) Machine Learning Wrappers

EMMC

EMMC

https://emmc.info/

Application Domains • SOFTWARE PLATFORM FOR MULTISCALE MODELLING

OF REACTIVE MATERIALS AND PROCESSES (REAXPRO)

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ReaxPro Grant agreement ID: 8144

• Upscale, further develop and bring novel existing academic models, solvers, interoperability modules, pre- and post-processors to an industry-ready form.

• Integrate a set of relevant discrete and continuum models from the molecular to the reactor scale into a seamless framework and user-friendly software platform for first-principles materials and process design for catalysis applications across a wide range of industries.

• Validate the platform via case studies on – catalytic chemistries

• Connect the platform to existing materials modelling data repositories and marketplaces

• CO: Stan van Gisbergen, SCM • Ontology leads:

– Adham Hashibon, Sergio Lopez

EMMC

https://emmc.info/

Application Domains

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ReaxPro Grant agreement ID: 814416

EMMC

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• Open characterisation and modelling environment to drive innovation in advanced nano-architectured and bio-inspired hard/soft interfaces

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Oyster Grant agreement ID: 76082

• Oyster we have the specific objective of developing a taxonomy for nanoindentation and nano-mechanical characterisation

• Developing a CHADA, the characterisation “MODA” and respective CWA (with EMCC)

• CO: Marco Sebastiani, Roma Tre University • Ontology Lead:

– Gerhard Goldbeck, Marco Sebastiani, Adham Hashibon

EMMC

https://emmc.info/

• Open innovation environment for the optimisation of materials, materials behaviour and/or nano-device manufacturing processes, and for the validation of materials models based on experimental characterisation.

34 05/06/2019 Marco Sebastiani - Open Innovation Environment in H2020 OYSTER

EMMC

H2020 Oyster Project – G.A. 760827

EMMC

• Enhancing of the heat transfer coefficient

• Improvements of glass performances for optronic devices

• Anti-icing performances

Applications of LFE surfaces

• Self-cleaning properties

• Improving the contact lens resistance

• Friction reduction

Zhang, P. et al. Energy 82 (2015): 1068-1087.

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EMMC

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05/06/2019 Marco Sebastiani - Open Innovation Environment in H2020 OYSTER 37

EMMC Application Fields

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Call Identifier H2020-INFRAEOSC-2018-2020

Support the EOSC implementation leveraging national initiatives of the Member States (MS) and Thematic Initiatives (TI) developed by research communities Help Build a future based on Open Science and FAIR data practices. The project will: • harmonisation of mature national initiatives for open data, open science services,

cloud and data infrastructures • Facilitate the adoption and compliance with EOSC standards of the national

initiatives involved • Contribute to the creation of an achievable cutting-edge, end user-oriented

environment for European data-driven science, through the promotion of FAIR practices and services.

• CO: Fulvio GALEAZZI • Ontology: Fulvio GALEAZZI, Adham Hashibon, All partners

EMMC

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Common access to repositories and data from various stakeholders Integration with Materials Modelling Marketplaces Activity carried out mainly within WP7, with the aim to: • Scale-up service to European level

• Fine-tune procedures for integration of complex services into EOSC

• Validate service in production • Establish FAIR procedures to enforce data

provenance • Serve as template for extension to other

communities (service itself, integration procedure, collation of common metadata ontologies)

• Boost interoperability between repositories

EMMC Partners

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Acronym: EOSC-Pillar Coordination and Harmonisation of National and Thematic Initiatives to support EOSC H2020 call: INFRAEOSC-05-2018-2019 (RIA) 18 Partners: • Austria: University of Vienna • Belgium: University of Gent • France: CINES (Technical Coordinator), CNRS, INRA, INRIA, IFREMER,

INSERM • Germany: DKRZ, Fraunhofer, GFZ, KIT • Italy: GARR (Coordinator), CINECA, CMCC, CNR, INFN, TRUST-IT Total EC Contribution: € 6.880.965,00 Start date: 1 July 2019, duration 36 months