1 research outputs found
COSMO-RS Studies: Structure–Property Relationships for CO<sub>2</sub> 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</sub> capture. Trends predicted for the thermodynamic properties
of the RevILs using COSMO-RS, such as CO<sub>2</sub> 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</sub> capture and release and the CO<sub>2</sub> 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</sub> in these and related systems