Microkinetic modelling of chemical reactions represents an innovative approach to fundamentally assess reaction kinetics as it accounts for all elementary steps involved in the considered transformations. In that way, a thorough understanding of the underlying reaction mechanism is unveiled. The Single-Event MicroKinetics (SEMK) variant extends this fundamental methodology to complex mixtures in which transformations occur via a limited number of reaction families. In this work, with the purpose of designing novel process solutions for the hydrocarbon industry using the SEMK methodology, the development of a simulation framework called PR1ME (First principles PRocess concepts for the conversion of complex MixturEs) was accomplished. PR1ME allows to evaluate scenarios where traditional processes from the oil industry, such as hydrocracking, are configured pointing towards a circular economy concept.
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.
