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Software Platform for Multiscale Modelling of Reactive Materials and Processes

Software Platform for Multiscale Modelling of Reactive Materials and Processes

Objective

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 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.
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Coordinator

Scientific Computing & Modelling N.V.

Address

De Boelelaan 1083
1081 Hv Amsterdam

Netherlands

Activity type

Private for-profit entities (excluding Higher or Secondary Education Establishments)

EU Contribution

€ 719 656

Participants (9)

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UNIVERSITY COLLEGE LONDON

United Kingdom

EU Contribution

€ 501 695

FRAUNHOFER GESELLSCHAFT ZUR FOERDERUNG DER ANGEWANDTEN FORSCHUNG E.V.

Germany

EU Contribution

€ 803 625

BASF SE

Germany

EU Contribution

€ 123 375

JOHNSON MATTHEY PLC

United Kingdom

EU Contribution

€ 351 683,50

POLITECNICO DI MILANO

Italy

EU Contribution

€ 329 625

HASKOLI ISLANDS

Iceland

EU Contribution

€ 441 250

KEMIJSKI INSTITUT

Slovenia

EU Contribution

€ 401 613,75

SURFSARA BV

Netherlands

EU Contribution

€ 199 762,50

STICHTING NETHERLANDS ESCIENCE CENTER

Netherlands

EU Contribution

€ 242 125

Project information

Grant agreement ID: 814416

Status

Ongoing project

  • Start date

    1 January 2019

  • End date

    28 February 2023

Funded under:

H2020-EU.2.1.3.

H2020-EU.2.1.2.

  • Overall budget:

    € 4 712 043,75

  • EU contribution

    € 4 114 410,75

Coordinated by:

Scientific Computing & Modelling N.V.

Netherlands