Towards design of phase separation solvent for CO₂ capture using COSMO-SAC model

There is a growing interest in developing CO₂ capture processes based on phase separation solvents due to its much lower energy consumption compared to the reference amine process using monoethanolamine (MEA). In this work, the predictive COSMO-SAC activity coefficient model was applied to describe phase behavior for phase separation solvent composed of amine + water + glycol ether. From the calculated ternary liquid-liquid equilibrium (LLE) phase diagram, ternary mixtures of fourteen selected amines + water + glycol ether can be classified into miscible- or immiscible-type solvents. The work presented here indicates that amines having comparable affinity to water and glycol ether generally result in a smaller two-phase region and form type I phase behavior near the amine-lean region. The amines having a strong affinity to water or glycol ether show a larger two-phase region and result in type II phase behavior. Further analysis shows that K_OW and σ-profile can be good indicators for the affinity of amine to water and glycol ether, which is the key factor to determine the phase behavior of investigated ternary mixtures. The feed composition and operating temperature of phase separation solvent should be judged by the interaction between solvent molecules. This study demonstrates that COSMO-SAC is a useful tool for exploiting the phase behavior of potential phase separation solvents with limited available experimental data.