Project

Computer-aided kinetic modeling of supercritical processes based on first principles

Code
01D09923
Duration
01 October 2023 → 30 September 2027
Funding
Regional and community funding: Special Research Fund
Research disciplines
  • Engineering and technology
    • Chemical kinetics and thermodynamics
    • Modelling, simulation and optimisation
Keywords
kinetic modeling sustainable aviation fuels supercritical liquefaction
 
Project description

The chemical industry is looking into advanced recycling techniques to manage large amounts of plastic waste discarded. A new emerging technology is supercritical hydrothermal liquefaction (SC-HTL), which is a thermochemical depolymerization process converting plastic waste with supercritical water into liquid energy carriers that can be used in aviation, ideally in so-called sustainable aviation fuel (SAF). Aviation is considered one of the hardest sectors to decarbonize but renewable fuels can reduce lifecycle emissions up to 80% compared to traditional fuels. SC-HTL of waste tires qualifies as potential SAF production route with the advantage that using proper conditions a fraction of the contaminants (heteroatomic species with O, N, S, Cl and Br) typically present in waste-derived oil is removed. In this project, new fundamental knowledge will be obtained about decomposition of waste tires under supercritical conditions using well-chosen model compounds. Experimental and kinetic modeling work based on first principles will be combined. To this end, the in-house automatic kinetic modeling framework will be expanded to supercritical conditions. Developed kinetic models will be validated with new experimental data and finally the calculation time of the model will be reduced using machine learning tools. Modeling of real waste tire decomposition will be enabled by extrapolation of kinetic insight from model compounds together with kinetic Monte Carlo simulations