ReaxPro has identified a set of academic software tools (EON, Zacros, CatalyticFOAM) which will be 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. Multiequation 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 demonstration in pilot- and industrial-scale user cases. As a result of the proposed activities, academia and industry will have at their disposal an integrated, interoperable, customisable and modular modelling platform, enabling users to gain unique fundamental insight on reactive processes, but also a ready-to-use tool for the design of cost-efficient, environmentally friendly and sustainable processes, delivering measurable impact on the entire EU economy.
WP1 Project Management (SCM)
1) Ensuring all research activities are in line with the proposed plan and the objectives set by the EC and the EMMC on the integration of materials model components to support innovation in industry.
2) Closely monitoring and coordinating the project’s finance and providing high level administration in line with Horizon2020 rules and guidelines, ensuring the outputs are delivered in the predefined times.
3) Liaising effectively with all members of the consortium, the stakeholders, and the EC.
4) Addressing any conflicts should they arise, monitoring risks and respecting the gender balance.
WP2 Semantic Framework Development, Data Management and Exchange (Fraunhofer)
1) Development of semantic data framework (ontology) enabling cross-communication among different software components and between software and repositories.
2) Enabling the storage, sharing, reusing and recombining of individual models and datasets between different user groups, ranging from researchers to industrial end-users, on FAIR principles.
3) Ensuring interoperability with the emerging (virtual) European Materials Modelling Marketplace, supporting the Digital Single Market (DSM).
WP3 Development of Modular Platform Architecture (SCM)
1) Implementation of modular platform architecture with the development of workflows, an open application programming interface (API) and wrappers, enabling users to interchange components (e.g. different DFT codes).
2) Development of interfaces between the platform and repositories.
3) Development of generic machine learning components addressing ontology-based semantic-predictive modelling, and the efficient linking or coupling of models.
4) Development of a sensitivity analysis tool and graphical user interfaces (GUIs) for effective user-software interaction.
WP4 Enhancing Components’ Performance and Coupling of Scales (UCL)
1) Improving performance of single-scale frameworks, to facilitate efficient integration into multiscale platform.
2) Assessing the performance of the new algorithms developed by comparing with original codebase.
3) Customising machine learning components for metamodel development towards efficient linking or coupling of models.
WP5 Validation in Pilot and Industrial Use Cases (NIC)
1) Validation of the software for minimally 5 cases (methane, CO2, fossil and biomass platform chemical conversion).
2) Examination of scale-dependent case specifics (mechanisms (reaction, diffusion, etc.), catalysts and processes).
3) Optimising chemical reactors using the software in the mature technology cases with selected catalyst materials.
4) Screening of heterogeneous catalyst materials in the emerging technology cases for ideal reactor configurations.
5) End-user feedback provision for the improvement and upgrading of multiscale computation software.
WP6 Dissemination and Stakeholder Involvement (Fraunhofer)
1) Connection with ongoing European materials modelling marketplace efforts linking ReaxPro’s upscaled software, data and services, ensuring interoperability and critical mass in reactive process modelling and design.
2) Connection with the network of modelling translation environments and the Open Innovation modelling test beds.
3) Communicating and spreading information about the project, its objectives, the approaches and results.
4) Facilitating stakeholder involvement and forging an industry alliance.
WP7 Ethics requirements (SCM)
The objective is to ensure compliance with the ‚ethics requirements‘ set out in this work package.