Periodic Reporting for period 1 - PR1ME (First principles based process concepts for complex mixtures conversion)
Reporting period: 2020-08-01 to 2022-01-31
As part of the PR1ME project, the SEMK methodology has been extended from once-through petrochemical applications to circular ones, e.g. including the treatment of plastics pyrolysis oils. This has required extensions of the carbon numbers that could be considered as well as of component types and reactions (nitrogen containing compounds and denitrogenation reactions). Also the feedstock reconstruction methodology has accordingly been adapted. Validation has occurred against laboratory-scale data and is still ongoing against industrial-scale data. A software trial license has been sold. Rather than patenting, the project has lead to publications in highly reputed journals and contributions to premier conferences in the field. This dissemination dealt with proposed process configurations and simulation results of their performances. First principles modeling and simulation has been the subject of a virtual course organized in late summer 2021. Overall, the PR1ME project has enabled to advance the principle of first principles based modeling of heterogeneously catalyzed reactions. It has risen the concrete commitment of a large-scale industrial player in the field, which is considered a solid starting point towards further commercial exploitation.