Simulation data and analysis code for: Conditional abatement in heavy industry — simulation-derived energy-supply thresholds for amine CO2 capture and hydrogen-based ironmaking

Abstract

Supporting material for the manuscript "Conditional abatement in heavy industry: simulation-derived energy-supply thresholds for amine CO2 capture and hydrogen-based ironmaking". This archive contains the analysis scripts, extracted Aspen Plus V14 simulation results, and a complete rebuildable specification of the hydrogen direct-reduction flowsheet constructed for the study. Two thresholds are derived: Amine capture. From a simulated reboiler duty of 8.49 GJ/tCO2, the steam-fuel emission factor at which net removal falls to zero is approximately 89 kgCO2/GJ, below the emission factor of coal. A plant capturing 90% at the stack achieves net removal of approximately 4% on coal-derived steam and 41% on natural-gas steam. Hydrogen ironmaking. From a stoichiometric demand of 54.15 kg H2/t Fe and a total electricity requirement of 6.32 MWh/t Fe, the crossover grid carbon intensity is 348 gCO2/kWh; above this, H2-DRI emits more than the blast furnace it replaces. The threshold remains within 300-475 gCO2/kWh across all technology assumptions tested, including the thermodynamic limit of water electrolysis. A 100,000-draw Monte Carlo simulation in which hydrogen price is derived from sampled electricity price, rather than sampled independently, returns a median breakeven carbon price of $128/tCO2. Note on Aspen Plus model files. The blast furnace and MEA capture models are AspenTech example simulations distributed with Aspen Plus V14.0 and are not redistributed here, as that would fall outside the software licence. The H2-DRI flowsheet is supplied as a complete text specification sufficient to rebuild it, rather than as the derived binary. Methodological caution documented in this archive: the H2-DRI flowsheet converges and closes its mass balance while performing no reduction. The cause is diagnosed to solids-substream specification rather than to missing thermochemical data. Convergence and mass-balance closure are necessary but not sufficient conditions for a physically meaningful reaction result. Licensing: code in scripts/ is released under the MIT Licence; data, figures and documentation are released under CC BY 4.0. This archive contains no AspenTech model files.