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Screening Deep Eutectic Solvents for CO2 Capture With COSMO-RS.

Yanrong Liu1, Hang Yu2, Yunhao Sun1

  • 1Energy Engineering, Division of Energy Science, Luleå University of Technology, Luleå, Sweden.

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|March 3, 2020
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Summary
This summary is machine-generated.

This study enhances COSMO-RS predictions for carbon dioxide (CO2) solubility in deep eutectic solvents (DESs) by introducing a corrected model. The improved model significantly reduces prediction errors, aiding in efficient CO2 capture applications.

Keywords:
CO2 captureCO2 solubilityCOSMO-RSHenry's constantdeep eutectic solvents

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Area of Science:

  • Physical Chemistry
  • Chemical Engineering
  • Materials Science

Background:

  • Accurate prediction of carbon dioxide (CO2) solubility in deep eutectic solvents (DESs) is crucial for CO2 capture technologies.
  • The original COSMO-RS model shows significant deviations in predicting CO2 solubility and Henry's constants in various DES compositions.
  • Existing models require refinement to improve their predictive accuracy for gas solubility in novel solvent systems.

Purpose of the Study:

  • To comprehensively summarize experimental data for CO2 solubility and Henry's constants in DESs.
  • To verify and improve the predictive performance of the COSMO-RS model for CO2 solubility in DESs.
  • To investigate the influence of molecular interactions on CO2 solubility in DESs using COSMO-RS.

Main Methods:

  • Collected and summarized 502 data points for CO2 solubility and 132 for Henry's constants in DESs from existing literature.
  • Developed a corrected COSMO-RS model by incorporating temperature-pressure dependent parameters, using 502 data points for CO2 solubility in DESs (1:2, 1:3, 1:4, 1:5).
  • Validated the corrected model's performance by predicting CO2 solubility in a DES (1:6) and analyzed σ-profiles to understand molecular interactions.

Main Results:

  • The original COSMO-RS model exhibited large deviations for CO2 solubility (up to 63.0%) but showed better accuracy for Henry's constants.
  • The corrected COSMO-RS model significantly improved prediction accuracy, with average absolute deviations (ARDs) decreasing to 4.5-6.5% for DESs (1:2, 1:3, 1:4, 1:5).
  • The corrected model accurately predicted CO2 solubility in a DES (1:6) with an ARD of 10.3%, a substantial improvement over the original model's 78.2%.

Conclusions:

  • The corrected COSMO-RS model with universal parameters effectively predicts CO2 solubility in DESs across different mole ratios.
  • Molecular interactions, including hydrogen bonding and Van der Waals forces, are key determinants of CO2 solubility in DESs, as indicated by σ-profile analysis.
  • The refined COSMO-RS approach offers a more reliable tool for designing and optimizing DESs for efficient CO2 capture.