D2.1: Report on Process Modelling and Simulation of Hydrogen Production from Plastics

Hydrogen production from waste plastics combines a difficult feedstock problem with a multiscale reacting-system problem. This report reviews how the literature represents the coupled phenomena involved and organises available methods into four levels: thermodynamic bounds, kinetic and reactor-network models, reactor-scale computational fluid dynamics, and coupled or reduced multiscale models. It gives particular attention to open tools that support transparent equations, version-controlled inputs, and execution on high-performance computing facilities. A new open Cantera case study demonstrates the first level of this modelling hierarchy through a 44,064-case equilibrium sweep executed as 111 CPU job-array tasks on the University of Luxembourg Aion HPC system. The study quantifies the effects of temperature, steam-to-carbon ratio, pressure, and four idealised feed compositions, supporting low pressure, adequate steam, and polymer-resolved feed descriptions as screening priorities while confirming that kinetic and transport validation remain necessary.