Abstract
In this work, 502 experimental data for CO2 solubilities and 132 for Henry's constants of CO2 in DESs were comprehensively summarized from literatures and used for further verification 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 the predicted Henry's constants of CO2 in the DESs (1:1.5, 1:2, 1:3, 1:4, 1:5) at temperatures ranging of 293.15–333.15 K are more accurate than the predicted CO2 solubility with the original COSMO-RS. To improve the performance of COSMO-RS, 502 data points of CO2 solubility in the DESs (1:2, 1:3, 1:4, 1:5) were used for correcting COSMO-RS with 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 results indicate that the corrected COSMO-RS can significantly improve the model performance with 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 be used to predict the CO2 solubility in DESs with different mole ratios, for example, for the DES (1:6), the corrected COSMO-RS significantly improves the prediction with an ARD of 10.3% 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 molecular interactions between an HBA (or HBD) and CO2, determining the CO2 solubility, and the dominant 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.
Highlights
With the rapid development of industry, the demand for energy is growing
For conducting COSMO-RS prediction, 502 experimental data points of CO2 solubilities in four types of DESs (1:2, 1:3, 1:4, 1:5) under different conditions summarized from the published work were used as the input to predict the CO2 solubility
The corresponding COSMO-RS predicted values of ln XCO2 are −2.9257 and −3.1451, respectively, indicating a temperature increase results in a decreased CO2 solubility, the difference is that are much lower than the experimental observation
Summary
With the rapid development of industry, the demand for energy is growing. Fossil fuels currently account for the majority of energy supply (Rahmanifard and Plaksina, 2019). The use of fossil fuels poses a range of environmental problems. The use of fossil fuels emits a large amount of carbon dioxide (CO2) (Hanif et al, 2019; Hosseini et al, 2019). This, in turn, leads to the serious greenhouse-gas effect. It was reported that the global CO2 emissions reached an all-time high of 33.143 billion tons in 2018 by the International Energy Agency (IEA) (Qu, 2018).
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