COSMO-RS Studies: Structure-Property Relationships for CO sub(2) Capture by Reversible Ionic Liquids

The quantum-chemical approach COSMO-RS was used to develop structure-property relationships of reversible ionic-liquid (RevIL) solvents for CO sub(2) capture. Trends predicted for the thermodynamic properties of the RevILs using COSMO-RS, such as CO sub(2) solubility, solvent regeneration enthalpy,...

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Bibliographic Details
Published in:Industrial & engineering chemistry research 2012-12, Vol.51 (49), p.16066-16073-16066-16073
Main Authors: Gonzalez-Miquel, Maria, Talreja, Manish, Ethier, Amy L, Flack, Kyle, Switzer, Jackson R, Biddinger, Elizabeth J, Pollet, Pamela, Palomar, Jose, Rodriguez, Francisco, Eckert, Charles A, Liotta, Charles L
Format: Article
Language:English
Subjects:
Carbon capture and storage
Carbon dioxide
Chains
Ionic liquids
Quantum chemistry
Solubility
Solvents
Thermodynamic properties
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Summary:The quantum-chemical approach COSMO-RS was used to develop structure-property relationships of reversible ionic-liquid (RevIL) solvents for CO sub(2) capture. Trends predicted for the thermodynamic properties of the RevILs using COSMO-RS, such as CO sub(2) solubility, solvent regeneration enthalpy, and solvent reversal temperature, were verified by experimental data. This method was applied to a range of structures, including silylamines with varying alkyl chain lengths attached to the silicon and amine functionality, silylamines with fluorinated alkyl chains, sterically hindered silylamines and carbon-based analogues. The energetics of CO sub(2) capture and release and the CO sub(2) capture capacities are compared to those of the conventional capture solvent monoethanolamine. The results of this study suggest that the simple COSMO-RS computational approaches reported herein can act as a guide for designing new RevILs. COSMO-RS allows for the determination of the relative thermodynamic properties of CO sub(2) in these and related systems.
ISSN:0888-5885
1520-5045
DOI:10.1021/ie302449c