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

Ying Chieh Hung, Chieh Ming Hsieh, Hiroshi Machida, Shiang Tai Lin, Yusuke Shimoyama

Research output: Contribution to journalArticlepeer-review

3 Scopus citations


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 σ-profile analysis. The proposed framework is expected to be a useful tool for the development of a new phase separation solvent.

Original languageEnglish
Article number104362
JournalJournal of the Taiwan Institute of Chemical Engineers
StatePublished - Jun 2022


  • CO capture
  • Phase separation solvent
  • Vapor-liquid-liquid equilibrium


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