Project

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

Code
1151825N
Duration
01 November 2024 → 31 October 2028
Funding
Research Foundation - Flanders (FWO)
Research disciplines
  • Engineering and technology
    • Reacting systems
    • Chemical kinetics and thermodynamics
    • Modelling, simulation and optimisation
    • Intensification
    • Recycling
Keywords
Supercritical hydrothermal liquefaction Kinetic modeling Sustainable aviation fuels
 
Project description

The chemical industry is exploring advanced recycling techniques to manage vast amounts of discarded plastic waste. A new emerging technology is supercritical hydrothermal liquefaction (SC-HTL), a thermochemical depolymerization process that utilizes supercritical water to convert plastic waste into liquid energy carriers that can be used in aviation, ideally as so-called sustainable aviation fuel (SAF). Aviation is considered one of the hardest sectors to decarbonize, yet 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 the proper conditions a fraction of the contaminants (heteroatomic species with N and S) typically present in waste-derived oil is removed. In this project, new fundamental knowledge will be obtained about the 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 models. Modeling of real waste tire decomposition will be enabled by extrapolation of kinetic insight from model compounds together with kinetic Monte Carlo simulations.