Towards a lumped approach for solid plastic waste gasification: Polyethylene and polypropylene pyrolysis.

In a circular economy perspective, solid plastic wastes (SPW) can become a valuable source of chemicals, energy vectors and fuels through pyrolysis, gasification, and partial oxidation technologies, but their modelling requires first the definition of suitable condensed phase pyrolysis mechanisms for each constituent. This work proposes a semi-detailed kinetic model for polyethylene (PE) and polypropylene (PP) pyrolysis based on the functional group approach implemented for polyvinylchloride (PVC) and biomass pyrolysis to consistently address mixture modelling. This approach distinguishes polymeric chains in High Molecular Weight species, represented through their chemical functionalities, and Low Molecular Weight species, described with accuracy comparable to literature detailed models, employing the reaction classes proposed in the scientific literature.

Can Small Polyaromatics Describe Their Larger Counterparts for Local Reactions? A Computational Study on the H-Abstraction Reaction by an H-Atom from Polyaromatics.

Hydrogen abstraction is one of the crucial initial key steps in the combustion of polycyclic aromatic hydrocarbons. For an accurate theoretical prediction of heterogeneous combustion processes, larger systems need to be treated as compared to pure gas phase reactions. We address here the question on how transferable activation and reaction energies computed for small molecular models are to larger polyaromatics.