Véronique Van Speybroeck

Enhancing Solubility Predictions of Plastic Additives in Depolymerization Solvents Using Quantum Chemical Conformer Analysis and COSMO-RS

Abstract The success of recycling plastics by means of depolymerization requires the selective purification of regenerated monomers from complex mixtures. This can be assisted by accurate prediction of the phase behavior of large, flexible, and multifunctional additive molecules,...

Dynamic Evolution and Stability of Ketenes in MAPO-18 (M = Si or Mg): Molecular Insights into the Reaction Mechanism for CO2-to-Hydrocarbons

AEI topology molecular sieves (MAPO-18) have shown promising properties as components of OX-ZEO type tandem catalysts, where the Brønsted acid sites (BAS) introduced by different framework substitutions lead to distinct catalytic mechanisms on the CO2-to-hydrocarbons conversion....