Digital Ontology-based Modelling Environment for Simulation of materials

Project Information

SimDOME

Grant agreement ID: 814492

DOI

10.3030/814492

Project closed

EC signature date 12 December 2018

Start date 1 January 2019

End date 31 January 2023

Funded under

• INDUSTRIAL LEADERSHIP - Leadership in enabling and industrial technologies - Advanced materials

Total cost

€ 4 577 565,00

EU contribution

€ 3 941 630,26

Coordinated by

ALMA MATER STUDIORUM - UNIVERSITA DI BOLOGNA
Italy

Periodic Reporting for period 3 - SimDOME (Digital Ontology-based Modelling Environment for Simulation of materials)

Reporting period: 2022-02-01 to 2023-01-31

Summary of the context and overall objectives of the project

The main objectives of the SimDOME project are:

i. to develop an industry-ready Open Simulation Platform (OSP) for materials modelling interoperability, based on EU/EMMC standards on materials modelling, by 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. to provide a ready to use representative set of modelling software, based on existing academic, SME, commercial and open source codes, covering different industrial applications and materials modelling fields spanning through multiple scales, that will be
a. adapted for integration in the SimDOME OSP
b. further developed (upscaled) to strengthen their software implementation and hardware compatibility, and to increase their exploitation potential and industrial impact based on actual industrial and business needs

iii. to demonstrate the exploitation potential of the SimDOME by testing the OSP prototype and each integrated modelling software in their industrial operational environments (TRL 7) in the fields of gas and liquid phase material synthesis, molecule characterization and 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.

These objectives are pursued by combining competencies in the fields of materials modelling, materials ontology, data interoperability, software development and materials synthesis within a four-year project, involving partners from academia, research institutes, consulting, SME and large industry.

Work performed from the beginning of the project to the end of the period covered by the report and main results achieved so far

The main objective of the SimDOME project, as from section 1.1 of the DoA, is to develop an industry-ready Open Simulation Platform (OSP) for materials modelling interoperability by combining competencies in the fields of materials modelling, materials ontology, data interoperability, software development and materials synthesis.

According to this objective, all the project activities in the second reporting period have been aimed to the development of such OSP in three different main line of actions:
1. development of a suitable ontology as the basis for interoperability
2. development of a common framework for interoperability comprised of:
a. a SimPhoNy based OSP core
b. a set of wrappers to interface modelling software with OSP
3. upscale existing modelling software to increase their industrial impact

The key objectives listed in section 1.1.1 of the DoA have been addressed globally by the project as summarized in the following table (details are provided in the WPs description):

Obj. 1: Develop an industry-ready Open Simulation Platform (OSP) for materials modelling interoperability:
- Development of EMMO ontology modules as foundation for interoperability
- Definition of extended user cases for the design of the OSP
- Design of the SimPhoNy based OSP core based on the EMMO ontology

Obj. 2: Provide a ready to use representative set of modelling software covering different industrial applications and materials modelling fields spanning through multiple scales, that will be: a) adapted for integration in the SimDOME OSP, and b) further developed (upscaled) to strengthen their software implementation and hardware compatibility, and to increase their exploitation potential and industrial impact based on actual industrial and business needs:
- Development of the wrappers for software interfacing with the SimDOME OSP
- Development of the engines for workflow execution
- Upscaling of existing software
- Extension of existing models (POLITO, UMICORE) to improve their industrial impact

Obj. 3: Demonstrate the exploitation potential of the SimDOME by testing the OSP prototype and each integrated modelling software in their industrial operational environments (TRL 7):
- Most applications have been tested in relevant environments

Obj. 4: 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:
- Strong interactions with several ongoing H2020 projects (e.g. MarketPlace, VIMMP, OntoTrans, OntoCommons, OpenModel, DOME 4.0 INTERSECT, ReaxPro)
- Integration with EMMM is oingoing and be finalised in the third reporting period

Progress beyond the state of the art and expected potential impact (including the socio-economic impact and the wider societal implications of the project so far)

The key concept of SimDOME is the achievement of the highest level of interoperability through the standardization of the material users case (i.e. the material/process to be simulated, according to EMMC definitions) that are provided within the SimDOME OSP by means of a community developed materials modelling ontology. User case standardization will allow data communications between software by translating the concept of each specific implementation to the standard unified concepts and interfaces provided by the ontology.

In order to maximize the impact in terms of a) exploitation channels for existing modelling software and b) to increase the effective use of models in manufacturing industry, the SimDOME OSP is not focused nor restricted to a specific material area (e.g. molecular design), but has the ambition to be general enough to span a wide range of applications and offer via the integration with European Materials Modelling Marketplaces, a streamlined process that can be activated beyond the project timeline for identification and upscaling of future academic and research developments in order to significantly accelerate uptake by industry. The OSP will be accessed also via dedicated Graphical User Interface (GUI) to further facilitate uptake and widen end user target.

To fully reach these objectives, the SimDOME OSP relies on the European Materials Modelling Ontology (EMMO) (currently in development) for the implementation of tools and models’ semantic and syntactic interoperability. A strong relation with the EMMC, EMMM and existing projects is guaranteed by the fact that most of the SimDOME proponents are active members of the EMMC, leading the EMMO development and partners of existing H2020 Modelling Marketplace projects (GCL, FRAUNHOFER, POLITO).

The SimDOME project innovation is primarily delivered by the OSP itself, while the selected set of Applications will: a) deliver innovation based on materials modelling on specific well-defined and high impact industrial area, b) contribute to the development of the ontological framework for the specific application (thus widening the EMMO) and c) demonstrate the OSP effectiveness to untap and uncap the potential of existing software and materials models, while providing seamless integration between models and scales. The Applications are also the selected means to provide measurable indicators to demonstrate the upscaling effectiveness of SimDOME in reaching the expected impact, as requested by the call and even beyond.

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