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Software Platform for Multiscale Modelling of Reactive Materials and Processes

Project description

DEENESFRITPL

A software platform for chemical reaction engineers

To date, reactive process design has been based mainly on trial and error. The integration of atomistic, mesoscale and macroscale simulation tools into platforms enables the multiscale modelling of reactive materials and processes. The EU-funded ReaxPro project will deliver a software tool for understanding and designing cost-efficient, environmentally friendly and sustainable processes. It has identified a set of academic software tools that will be upscaled into easy-to-learn interoperable software. The ReaxPro Software platform and associated services will be made available via the European Materials Modelling Marketplace, through the consortium's partnership with EU projects MARKETPLACE and VIMMP. Users of the customisable and modular modelling platform will gain unique fundamental insight on reactive processes, delivering measurable impact on the EU economy.

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.

Fields of science

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Programme(s)

Topic(s)

Call for proposal

H2020-NMBP-TO-IND-2018-2020

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Sub call

H2020-NMBP-TO-IND-2018

Funding Scheme

IA - Innovation action

Coordinator

SOFTWARE FOR CHEMISTRY & MATERIALS BV
Net EU contribution
€ 719 656,00
Address
DE BOELELAAN 1083
1081 HV Amsterdam
Netherlands

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SME

The organization defined itself as SME (small and medium-sized enterprise) at the time the Grant Agreement was signed.
Yes
Region
West-Nederland Noord-Holland Groot-Amsterdam
Activity type
Private for-profit entities (excluding Higher or Secondary Education Establishments)
Links
Total cost
€ 1 028 080,00

Participants (9)

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Last update: 7 July 2023

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Permalink: https://cordis.europa.eu/project/id/814416

European Union, 2024