ReaxPro

Multi-scale reactor modeling

SCM is proud to coordinate ReaxPro, a H2020 EU project in the Leadership in enabling and industrial technologies program (Reaxpro.eu website).

ReaxPro will bring together atomistic, mesoscale and macroscale simulation tools into a platform for multiscale modeling of reactive materials and processes.

With our partners we will deliver a mature software tool for understanding and designing cost-efficient, environmentally friendly and sustainable processes. A primary application is the optimization of catalytic reactors by the industrial partners in this EU project.

ReaxPro will benefit from a synergy with the S4CE and AutoCheMo EU projects, which are developing long-time scale dynamics methods, automatic ReaxFF parametrization, and complex chemical reaction network exploration.

With our partners, we will be integrating our atomistic methods with EON for long-time scale methods and automated transition state searches, Zacros for advanced kinetic Monte Carlo methods, and CatalyticFOAM for computational fluid dynamics of multi-dimensional chemical reactor geometries.

Automatic PES Exploration, kinetic Monte Carlo

As part of the ReaxPro project, automatic reaction pathway exploration methods and an interface to kinetic Monte Carlo code Zacros have been implemented in the Amsterdam Modeling Suite. Check out a web presentation by Nestor Aguirre.

Automated prediction of side reactions for chemical plant design

With Hafnium labs, we are developing new methods to predict potential side reactions and their effect on the chemical processes to help chemical plant design from the early stages in another EU project: AutoReactPro.

What are your materials & processes optimization challenges?

We would also love to hear about your challenges! Are you interested in applying the ReaxPro multi-scale simulation platform to your materials & processes optimization problems? Leave you email here and we’ll keep you posted on relevant progress.

A Horizon 2020 Industrial Leadership Project

ReaxPro: Software Platform for Multiscale Modelling of Reactive Materials and Processes is a LEIT project in the call DT-NMBP-09-2018 – Accelerating the uptake of materials modelling software (IA), under grant agreement 814416.

See the Reaxpro.eu website for news and more details.

Objective

Reactive process design has largely been based on trial-and-error experimentation and similarly, reactor design has utilized empirical kinetics (data-based models). On the other hand, physics-based modeling 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 modeling 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 the Amsterdam Modeling Suite (ADF, BAND, DFTB, ReaxFF) 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, customizable and modular modeling 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.

Partners

SCM Software for Chemistry & Materials
UCL University College London
Fraunhofer Fraunhofer Institute
BASF BASF
Johnson Matthey Johnson Matthey
Politecnico Politecnico di Milano
Haskoli Islands Haskoli Islands
Kemijski Institut Kemijski Institut
SURFsara SURFsara
eScience eScience Center

Non-funded partners and end users
DowDuPont DowDuPont
shell Shell
The Industrial Advisory Board
to the Netherlands Institute for Catalysis Research		 VIRAN