Computational physics-based modeling approaches are emerging as highly promising in the development of new catalytic materials and reactive processes, to complement or replace trial-and-error experimentation and use of empirical kinetics. To enable high-fidelity, first-principles-based reactor scale simulations for process design, ReaxPro will integrate a set of academic (EON, Zacros, CatalyticFOAM) as well as commercial (ADF Modeling Suite) software tools into easy-to-learn, user friendly, interoperable software that is supported and well documented. 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.
NLeSC will be mostly involved in improving the interoperability between the various software packages, by developing API’s and tools for workflow generation and execution, e.g. using common workflow language and/or multiscale modeling platforms. We will aim for a modular platform architecture that supports current community standards and that enables easy exchange and reuse of models and workflows within the material science community. Data and models will be made FAIR. Interoperability will be garanteed by implementing linked data approaches based on community adopted ontologies, such as the European Materials Modelling Ontology (EMMO) and by building on previous efforts such as the SimPhoNy project.