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Software Platform for Multiscale Modelling of Reactive Materials and Processes

Periodic Reporting for period 2 - ReaxPro (Software Platform for Multiscale Modelling of Reactive Materials and Processes)

Reporting period: 2020-09-01 to 2022-02-28

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 (the Amsterdam Modeling Suite, AMS) 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. And in order to deliver a mature, industry-ready solution, 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.
The ReaxPro consortium has been working on a number of different fronts towards our goal modelling platform:
• We have upscaled and further developed existing (academic) modelling codes, bringing them to an industry-ready form. The individual ReaxPro software components have been improved with features demanded by industrial modellers, analysed in terms of performance, optimised and parallelised.
• We have adopted and extended existing and emerging standards for semantic interoperability across domains. ReaxPro partners have been developing an extensible ontology compliant with the European Materials Modelling Ontology (EMMO), an effort towards a shared ontology across materials modelling initiatives spearheaded by the European Materials Modelling Council (EMMC).
• Crucially, those ontological developments have been achieved in close collaboration with ReaxPro's sister projects, SimDOME and INTERSECT, ensuring interoperability across our respective domains.
• We have been integrating ReaxPro's individual software components, ranging 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. The current prototype of the ReaxPro platform already brings together the AMS, EON and Zacros codes (thus covering electronic, atomistic and mesoscopic models), and is being extended to include the continuum-model CatalyticFOAM.
• We started the validation of the ReaxPro platform via case studies on catalytic chemistries important to industrial stakeholders, with proven measurable impact on the entire EU industry through incorporation in the value chain. The ReaxPro software components have been validated for selected cases of varying degrees of complexity, and the validation of the multi-scale platform will continue during the next period.
• We have connected the ReaxPro platform to the Europan materials modelling marketplaces VIMMP and MarketPlace, by means of a common, EMMO-based interface (API), which allows data, applications and workflow portability across marketplaces. This relies on a containerization approach and the usage of the Common Workflow Language (CWL) as the basis for the deployment of workflows involving ReaxPro software.
By the end of the project, we expect to reach these additional goals:
• The main result of the project, namely a multi-scale modelling platform for catalytic applications, validated in use cases of industrial relevance.
• The development of a repository for multi-model/multi-scale data.
• To develop business and exploitation plans that increase the uptake of materials modelling in industry and allow parties, from the consortium and outside, to commercially exploit the developed modules and platform beyond the duration of the project.

The final and main result of the ReaxPro project, namely a software platform implementing a general multiscale modelling framework for simulating catalytic processes from the molecular to the reactor scale, will go well beyond the current state-of-the-art of catalytic process modelling, whereby most studies are limited to one or two scales and restricted to academic grounds, despite the significant progress on the description of each scale alone. Such a platform will help increase the use of discrete and continuum models in manufacturing industry, which should reduce the number of trial and error experiments and therefore significantly reduce the development cost for industry.

And that cost reduction is of great importance to Europe. The EU is a major player in the global chemical industry, ranking 3rd in the value of chemicals sales in 2016 (€507 billion, 15% global share) after China (€1,331 billion) and NAFTA countries (€528 billion). The EU chemical industry underpins virtually all sectors of the economy, from healthcare to construction, and is an integral part of a successful and sustainable European industry. It is estimated that 85-90% of all chemical manufacturing processes use catalysts, in 80-85% of which the catalysts are heterogeneous. Engineering catalytic materials and processes is non-trivial, and the role of materials modelling in guiding such activities is gaining broad attention.

Against this background, the impact of the tools and services developed in ReaxPro lies in facilitating and promoting materials and reactive processes modelling in the chemicals, catalyst and reactor manufacturing industries, thereby accelerating innovation and enabling first principles process design. The proposed ReaxPro case studies were meticulously pinpointed to reflect the most pertinent EU needs, in terms of feedstock conversion processes, (chemical) process engineering and catalysis. More specifically, the contributions of ReaxPro are centered on use cases of clear relevance for sustainability and societal impact, like direct methane valorisation, exhaust methane combustion, fossil-derived base chemicals, biomass-to-chemicals conversion processes, and carbon dioxide utilisation.

The ReaxPro consortium will thus deliver a powerful, flexible and ready-to-use tool for the design of cost-efficient, environmentally friendly and sustainable processes, delivering measurable impact on the entire EU economy.
ReaxPro modelling framework for catalytic materials, chemical process and reactor design.