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Paper

Molecular Modeling of SOX in Supercritical CO2 Environments - CANCELLED (C2026-00344)

CANCELLED
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Lujain Almuhaish, christian Canto Maya, Xavier Rozanska, Faisal Al-Abbas, Marianna Yiannourakou, Muntathir Al Jumaah, Ricardo S. Costa, Benoît Minisini
The integrity of Carbon Capture and Storage (CCS) technologies remains a significant challenge due to impurities in supercritical carbon dioxide (sc-CO2) streams. These impurities alter phase behavior and increase corrosion risks, yet experimental data are limited for defining impurity limits during CO2 transport. In this study, coarse-grained molecular dynamics (MD) and Monte Carlo (MC) simulations are employed to examine the PVT behavior of key impurities (H2O, H2S, O2, NO2, and SO3) in sc-CO2 over temperatures (273 to 353 K) and pressures (10 to 25 MPa). Thermodynamic properties such as Henry’s solubilities, diffusion coefficients, mixture densities, and vapor-liquid equilibria (VLE) are evaluated and compared with experimental data. Results show that impurities lower the VLE pressures below the saturation pressure of pure H2O, altering the thermodynamic behavior of the system.
The study also explores reaction mechanisms between CO2 and impurities under both water-solvated and sc-CO2 phases. Gibbs free energies of formation and activation are computed to evaluate reaction feasibility. The results show that NOx and SOx species enhances water clustering and promotes acidic phase formation. An integrated framework is proposed to predict corrosion in sc-CO2 environments, and the molecular modeling results provide a foundation for this framework, improving CCS safety and reliability.