COSMO ‐ RS ‐based screening of bio‐based solvents for water‐lean MEA CO ₂ capture

The transition to sustainable CO 2 capture demands novel solvents balancing performance and environmental impact. This study develops a workflow screening of bio‐based solvents based on environmental and technical criteria, then assesses ternary MEA–water–bio‐based solvent mixtures (50–30–20 wt%) for post‐combustion capture. COSMO‐RS predicts reduced vaporization enthalpies and enhanced CO 2 physical solubility without compromising diffusivity or volatility. Cyrene‐ and levulinic acid‐based mixtures offer optimal trade‐offs, enabling water‐lean formulations for biorefinery‐integrated CCS. These findings prioritize candidates for validation, advancing biomass‐derived solvents in circular carbon capture and utilization systems.