Software Platform for Multiscale Modelling of Reactive Materials and Processes

Project Information

ReaxPro

Grant agreement ID: 814416

DOI

10.3030/814416

Project closed

EC signature date 12 December 2018

Start date 1 January 2019

End date 31 August 2023

Funded under

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

Total cost

€ 4 712 043,75

EU contribution

€ 4 114 410,75

Coordinated by

SOFTWARE FOR CHEMISTRY & MATERIALS BV
Netherlands

Periodic Reporting for period 3 - ReaxPro (Software Platform for Multiscale Modelling of Reactive Materials and Processes)

Reporting period: 2022-03-01 to 2023-08-31

Summary of the context and overall objectives of the project

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 is be desirable to be able to use high-fidelity, first-principles-based reactor scale simulations for process design. Multi-equation models have been 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 have been in the past restricted to academia; a commercial modelling suite and software platform, accessible to the generalist user, was lacking. To address this challenge, ReaxPro identified a set of academic software tools (EON, Zacros, CatalyticFOAM) to be upscaled into easy-to-learn, user friendly, interoperable software that is supported and well documented. These tools have been 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 are made available under the framework umbrella of the European Materials Modelling Marketplace through the consortium's partnership with EU modelling marketplaces MarketPlace and VIMMP. And in order to deliver such 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 have at their disposal an integrated, interoperable, customisable and modular modelling platform, enabling users to gain unique fundamental insight on reactive processes.

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 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. They 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 integrated ReaxPro's individual software components (AMS, EON, Zacros and CatalyticFOAM, covering scales from the atomistic to the continuum) into a seamless framework and user-friendly software platform for first-principles materials and process design for catalysis applications.
• We have validated 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. Such validation has been achieved through selected cases of varying degrees of complexity.
• 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.
• All such results have been made available to the community of materials modellers and valorised:
- All ReaxPro interoperability components are openly available GitHub repositories.
- A containerized instance of the full ReaxPro platform is openly accessible via the API platform, allowing access and to run jobs on resources like the MarketPlace (which is itself openly accessible via any GitHub account).
- The commercial codes can be added and obtained individually as distributed by SCM (AMS), UCL (Zacros) and POLIMI (CatalyticFOAM), or bundled together with AMS (EON and Zacros).
- The platform documentation, including guidance on how to access and use the platform via its API, is openly available on https://reaxpro-workflow-service.readthedocs.io/.
• The valorisation of the project's results (including commercial exploitation of the platform via SCM's AMS suite and other channels) continues beyond the duration of the project, following explotation plans focused on impact and long-term maintance.

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 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, goes beyond the state of the art of catalytic process modelling at the start of the project, whereby most studies were limited to one or two scales and restricted to academic grounds, despite the significant progress on the description of each scale alone. And we have developed business and exploitation plans to distribute and commercialise the developed modules and platform beyond the duration of the project, increasing the uptake of materials modelling in industry. Such a mutiscale 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 has thus delivered 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.