Screening Deep Eutectic Solvents for CO2 Capture With COSMO-RS

Document identifier: oai:DiVA.org:ltu-77802
Access full text here:10.3389/fchem.2020.00082
Keyword: Engineering and Technology, Mechanical Engineering, Energy Engineering, Teknik och teknologier, Maskinteknik, Energiteknik, Deep eutectic solvents, CO2 capture, COSMO-RS, CO2 solubility, Henry's constant
Publication year: 2020
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Abstract:

In this work, 502 experimental data for CO2 solubilities and 132 for Henry’s constantsof CO2 in DESs were comprehensively summarized from literatures and used for furtherverification and development of COSMO-RS. Large systematic deviations of 62.2, 59.6,63.0, and 59.1% for the logarithmic CO2 solubilities in the DESs (1:2, 1:3, 1:4, 1:5),respectively, were observed for the prediction with the original COSMO-RS, while thepredicted Henry’s constants of CO2 in the DESs (1:1.5, 1:2, 1:3, 1:4, 1:5) at temperaturesranging of 293.15–333.15 K are more accurate than the predicted CO2 solubility withthe original COSMO-RS. To improve the performance of COSMO-RS, 502 data pointsof CO2 solubility in the DESs (1:2, 1:3, 1:4, 1:5) were used for correcting COSMO-RSwith a temperature-pressure dependent parameter, and the CO2 solubility in the DES(1:6) was predicted to further verify the performance of the corrected model. The resultsindicate that the corrected COSMO-RS can significantly improve the model performancewith the ARDs decreasing down to 6.5, 4.8, 6.5, and 4.5% for the DESs (1:2, 1:3, 1:4, and 1:5), respectively, and the corrected COSMO-RS with the universal parameters can beused to predict the CO2 solubility in DESs with different mole ratios, for example, for theDES (1:6), the corrected COSMO-RS significantly improves the prediction with an ARD of10.3% that is much lower than 78.2% provided by the original COSMO-RS. Additionally,the result from COSMO-RS shows that the σ-profiles can reflect the strength of molecularinteractions between an HBA (or HBD) and CO2, determining the CO2 solubility, and thedominant interactions for CO2 capture in DESs are the H-bond and Van der Waals force,followed by the misfit based on the analysis of the predicted excess enthalpies.

Authors

Yanrong Liu

Luleå tekniska universitet; Energivetenskap
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Hang Yu

State Key Laboratory of Material-Oriented Chemical Engineering, Nanjing Tech University, Nanjing, China
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Yunhao Sun

Luleå tekniska universitet; Energivetenskap
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Shaojuan Zeng

CAS Key Laboratory of Green Process and Engineering, Beijing Key Laboratory of Ionic Liquids Clean Process, State Key Laboratory of Multiphase Complex Systems, Institute of Process Engineering, Chinese Academy of Sciences, Beijing, China
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Xiangping Zhang

CAS Key Laboratory of Green Process and Engineering, Beijing Key Laboratory of Ionic Liquids Clean Process, State Key Laboratory of Multiphase Complex Systems, Institute of Process Engineering, Chinese Academy of Sciences, Beijing, China. Zhengzhou Instit
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Yi Nie

CAS Key Laboratory of Green Process and Engineering, Beijing Key Laboratory of Ionic Liquids Clean Process, State Key Laboratory of Multiphase Complex Systems, Institute of Process Engineering, Chinese Academy of Sciences, Beijing, China. Zhengzhou Instit
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Suojiang Zhang

CAS Key Laboratory of Green Process and Engineering, Beijing Key Laboratory of Ionic Liquids Clean Process, State Key Laboratory of Multiphase Complex Systems, Institute of Process Engineering, Chinese Academy of Sciences, Beijing, China. School of Chemic
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Xiaoyan Ji

Luleå tekniska universitet; Energivetenskap
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