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

Background: Phase separation solvents are proposed to replace conventional solvents for CO2 capture due to a significant reduction of absorbent regeneration heat. A predictive approach based on COSMO-SAC is developed to model the CO2 capture process using the phase separation solvent of 2-(ethylamino)ethanol (EAE) + water + diethylene glycol diethyl ether (DEGDEE). Methods: In this approach, liquid phase compositions, including CO2 solubility, are determined from vapor liquid-liquid equilibrium calculation with a chemisorption reaction in both liquid phases. The behavior of phase separation after CO2 capture and CO2 solubility in both CO2-lean and CO2-rich phases at 313 and 353 K can be well described by the proposed approach. Significant findings: The overall root-mean-square-deviation (RMSD) in predicting compositions (128 data points) of all components in both liquid phases is 0.064, which is slightly better than a previous study on the accuracy of COSMO-SAC in LLE prediction (RMSD = 0.105). The phase separation behavior of solvent can be realized with the hydrophilic product upon CO2 absorption from the s-profile analysis. The proposed framework is expected to be a useful tool for the development of a new phase separation solvent. (C) 2022 Taiwan Institute of Chemical Engineers. Published by Elsevier B.V. All rights reserved.

Automated summary

A predictive approach based on COSMO-SAC has been developed to simulate the CO2 capture process using phase separation solvents, successfully describing the behavior of phase separation and CO2 solubility.