SimDOME aims to develop an industry-ready software framework for materials modelling interoperability, based on EU/EMMC standards on materials modelling, by combining, further developing and adapting existing software developed within previous EU FP7-NMP projects SimPhoNy and MoDeNa, the H2020-NMBP project NanoDome and the FP7 ERC-AdG STRATUS.
SimDOME achieves the highest level of interoperability through the standardisation of the material users case (i.e. the material/process to be simulated, according to EMMC definitions) that are provided within the SimDOME framework by means of the European Materials Modelling Ontology (EMMO). User case standardisation …
Information-and-communication technologies have been historically powered by silicon, with development and production taking place mostly, albeit not exclusively, in the United States and in Asia.
The current and major worldwide drive for big data, machine learning, and quantum computing will push away from this all-silicon platform, and provide a unique opportunity and a clean slate for European industry to rapidly deploy novel technologies based on innovative materials and devices. Leadership will require fast exploration of materials’ properties (e.g. memory effects for memristive computing), linking properties to performance in unexplored architectures, and assessing their business potential.
INTERSECT wants to leverage European leadership in materials’ modelling software and infrastructure, as embodied in track record of the team, to provide industry-ready integrated solutions that are fully compliant with a vision of semantic interoperability driven by standardised ontologies.
The resulting IM2D framework - an interoperable material-to-device simulation platform - will integrate some of the most used open-source materials modelling codes (Quantum ESPRESSO and SIESTA) with models and modelling software for emerging devices (GinestraTM) via the SimPhony infrastructure for semantic interoperability and ontologies, powered by the AiiDA workflow engine, …
Reactive process design has largely been based on trial-and-error experimentation and similarly, reactor design has utilised empirical kinetics (data-based models).
On the other hand, physics-based modelling approaches are emerging as highly promising in the development of new catalytic materials and reactive processes, and it would be desirable to be able to use high-fidelity, first-principles-based reactor scale simulations for process design.
Multi-equation models are steadily gaining ground in the chemical reaction engineering community, combining mature tools at each scale, from the molecular up to the reactor.
However, such efforts are currently restricted to academia; a commercial modelling suite and software platform, accessible to the generalist user, is lacking.
To address this challenge, ReaxPro has identified a set of academic software tools (EON, Zacros, CatalyticFOAM) which will be upscaled into easy-to-learn, user friendly, interoperable software that is supported and well documented.
These tools will be further integrated with commercial software (ADF Modeling Suite) into an industry-ready solution for catalytic material and process design.
The ReaxPro Software platform and associated services will be made available via the European Materials Modelling Marketplace through the consortium's partnership with ongoing EU projects MARKETPLACE and VIMMP.
To fully reach the target technology readiness level of 7, ReaxPro has partnered with translators and industry for validation and …
The FORCE consortium is a 10 pan-European expert partnership with the objective to develop a integrated Business Decision Support System (BDSS) based on open standards for industries engaged in formulating chemical ingredients.
The generic BDSS is an open framework that connects any existing or future materials models at various levels of complexity and discretion (electronic, atomistic, mesoscopic, continuum and empirical), experimental data sets, and structured and unstructured commercial information (e.g. on cost, forecasting, intellectual property (IP)).
In combination with multi-criteria (objective) optimisers (MCO) for key performance indicators (KPI’s) the BDSS generates data driven formulation and product options for facilitating business decision making.
The project has a generic focus but targets 3 specific important industrial sectors as main demonstrators, namely Personal Care (liquid detergents), Insulating Rigid PolyUrethane (PU) based Foams and Industrial Inks (PU-based) for the purpose of focus and generating a real ready to use BDSS available to large, medium and small enterprises alike.
The proposed options are tailored for use into problem specific Apps.
These provide an additional level of tailored user-friendliness and a data driven operational tool for product optimisation, development and quality checks including faster and tailored customer services for the formulators and the providers of formulation components.
Accordingly the project is positioning …
The mission of COMPOSELECTOR is to develop a Business Decision Support System (BDSS), which integrates materials modelling, business tools and databases into a single workflow to support the complex decision process involved in the selection and design of polymer-matrix composites (PMCs).
This will be achieved by means of an open integration platform which enables interoperability and information management of materials models and data and connects a rich materials modelling layer with industry standard business process models.
In order to satisfy the need for effectively designing and producing increasingly sophisticated materials, components and systems with advanced performance on a competitive time scale there is a particular need in industry for chemistry/physics-based materials models and modelling workflows which capture the performance of materials, accounting for material internal microstructure and effects of processing, provide accuracy/validation of predicted data, and relevant management of uncertainty and assemble knowledge ready for decision makers to act upon.
COMPOSELECTOR will address these needs by integration of (discrete and continuum) materials models and process models as well as structured and unstructured data into a standards-based, open integration framework, implementing uncertainty management and multi-criteria optimisation in order to provide actionable choices, and building tailored knowledge apps to support decision makers.
The human interface of COMPOSELECTOR will be supported …
VIMMP facilitates and promotes the exchange between all materials modelling stakeholders for the benefit of increased innovation in European manufacturing industry.
VIMMP will establish an open-source, user-friendly, powerful web-based marketplace linking beneficiaries from different manufacturing industry sectors with relevant materials modelling activities and resources.
To enable a seamless and fully integrated environment, VIMMP is built on solid taxonomy and metadata foundations, including those centred on materials models, software tools, communities, translation expertise and training materials.
VIMMP is a true marketplace, offering a substantial boost to all providers of tools and services; integrating modelling platforms based on Open Simulation Platform (OSP) standards that will be pursued in collaboration with the EMMC.
Thus, any software owner can easily integrate models and certify codes to adhere to OSP standards.
The Translator function will be supported by novel, collaborative tools that use metadata to combine models on an abstract logical level.
OSP standards enable Translators and End User to …
The MarketPlace consortium will utilise state of the art information technologies to build an open web-based integrated Materials Modelling and Collaboration platform that acts as one-stop-shop and open Marketplace for providing all determining components that need to be interwoven for successful and accelerated deployment of materials modelling in industry.
This includs linking various activities and databases on models, information on simulation tools, communities, expertise exchange, course and training materials, lectures, seminars and tutorials.
The proposed MarketPlace will be a central-hub for all materials modelling related activities in Europe and provide tangible tools to connect disparate modelling, translators, and manufacturing communities to provide a vibrant collaboration web-based tool for the advancement of materials modelling in European manufacturing industry.
The developed platform will include mechanisms for the integration of interoperable set of advanced materials model workflows for coupling and linking of various discrete (electronic, atomistic, mesoscopic) and continuum models.
This will be achieved by developing open and standard post and pre-processing methods that allow complex flow of information from one model to another for both strongly and loosely coupled systems.
The Marketplace platform will include access to concerted set of federated databases of materials models, materials data and provide for access to experimental characterisation and stimulate the development of interface wrappers …
OYSTER uses contact mechanics to bridge adhesion data at multiple length scales and link interfacial adhesion to physicochemical properties.
OYSTER brings Europe’s first-class laboratories and SMEs to take existing nanoscale characterisation technologies towards widespread utilisation in process optimisation and model validation.
OYSTER achieves this by sharing metadata in an Open Innovation Environment (OIE), where new paradigms of multi-scale contact mechanics are validated on selected application oriented reference materials through continuous interaction with the European Materials Characterisation Council (EMCC)
OntoTrans provides an ontology-based Open Translation Environment. Its Artificial Intelligence approach enables end users to represent in a standard ontological form their manufacturing process challenges and to connect them with relevant information sources and materials modelling solutions, capable to support optimal materials and process design.
OntoTrans provides smart targeted guidance through the whole translation process, namely from the initial user case specification to actual materials modelling workflows with related validation, verification and uncertainty quantifications to deliver a full complete experience to companies.
This is achieved via analysis of available data (data fusion), modelling workflow options, simulation and contextual results interpretation.
OntoTrans is fully integrated into existing and emerging developments in materials and manufacturing, including integration with digital materials modelling marketplaces and open simulation platforms. Its footing on the European Materials Modelling Ontology …
The goal of the project ZEOCAT-3D is the development of a new bi-functional (two types of active centers) structured catalysts, achieving for the first time a tetramodal pore size distribution (micro-, meso1-, meso2-, macro-porous) and high dispersion of metal active sites for the conversion of methane, coming from different sources as natural gas and biogas, into high value chemicals such as aromatics (benzene, naphthalene, among others) via methane dehydroaromatization (MDA).
The optimisation of these catalytic processes will bring enormous advantages for increasing the exploitation of natural gas and biogas, since ZEOCAT-3D is very well in accordance with the programme topic NMBP-24, regarding development industrial process to obtain high value chemicals at the same time that the dependence from the current fossil fuel is reduced.
NanoBat aims to develop a novel RF-nanotechnology toolbox for quality testing of Li-ion and beyond Lithium batteries with the potential to redefine battery production in Europe and worldwide. A particular focus will be testing and quantifying the electrical processes at the SEI, which are responsible for battery performance and safety, but difficult to characterise and optimise. As SEI formation amounts to one thrid of battery production costs, the project will reduce such costs significantly and hence benefit the evolving clean energy and e-mobility transition in Europe.
NanoBat RF-nanoscale techniques will be faster and more accurately calibrated than existing methods. At such frequencies and scales, rigorous physical modelling is essential to support calibration and ensure the required measurement accuracy of battery materials. Data-driven models using machine learning techniques will be integrated into the pilot lines, to predict the SOH, aging, and performance of the manufactured battery cells.
NanoBat will contribute to Open Innovation and Translation Environments, documenting its experiments in MODA and CHADA fiches, with the corresponding results delivered in open software (Gwyddion) formats and linked into the data analytics. Multiphysics continuum solvers (electromagnetic, thermal, electrochemical) will be coupled through freeware GUIs (OpenCAD) and disseminated as royalty-free teaching kits, with interfaces compatible to full-power commercial software, to foster the sustainability of the Open Platform.