Deep eutectic solvents for simultaneous CO 2 and N 2 O capture: PC ‐ SAFT modeling and molecular insights

Abstract The development of technologies for capturing greenhouse gases is crucial for mitigating global warming. In this work, we systematically investigated the absorption mechanisms of N 2 O and CO 2 using deep eutectic solvents (DES) as absorbents from both thermodynamic and molecular perspectives. Through the COSMO‐RS model, the effects of physicochemical properties such as viscosity and thermal stability of DES on the gas absorption performance were comprehensively considered, and three DESs from 144 DES combinations were screened out for further investigation. By comparing the predicted solubilities of N 2 O and CO 2 in DES from both COSMO‐RS and PC‐SAFT models with experimental data, PC‐SAFT was found to provide more accurate quantitative predictions. Thermodynamic analysis indicated that the absorption of N 2 O and CO 2 by DES is a spontaneous and exothermic process. Furthermore, the molecular mechanism underlying the absorption of N 2 O and CO 2 by DES was elucidated through quantum chemical (QC) calculations and molecular dynamics (MD) simulations.