Screening of ionic liquids for gas separation using COSMO-RS and comparison between performances of ionic liquids and aqueous alkanolamine solutions

Reviewing and screening ionic liquids and deep eutectic solvents for effective CO2 capture

“…To conduct screening, as most important properties other than CO 2 absorption capacity are unavailable, theoretical predictions can be desirable. The COSMO-RS model, as a prior method, has been widely used to predict a variety of thermodynamic properties, such as the phase equilibrium, saturated vapor pressure, infinite dilution activity coefficient of systems containing ILs and DESs, and identify molecular mechanisms in chemical separation and reaction processes ( Klamt, 1995 ; Zhou et al, 2012 ; Klamt et al, 2016 ; Yu et al, 2022 ), and the previous research has evidenced the reliability of COSMO-RS in screening ILs and DESs ( Palomar et al, 2011 ; Sistla and Khanna, 2011 ; Hadj-Kali et al, 2020 ). In this work, the COSMO-RS model was employed to evaluate the CO 2 solubility, selectivity of CO 2 to other gases (i.e., CO, H 2 , CH 4 , and N 2 ) and CO 2 excess enthalpy in ILs and DESs as well as the viscosity of ILs by means of the COSMOThermX19 software.…”

In silico COSMO-RS predictive screening of ionic liquids for the dissolution of plastic

“…35,36 Among these predictive techniques, the COSMO-RS model is a powerful tool for rapidly screening large numbers of ILs and has been widely used for the screening of ILs for different research applications. [37][38][39][40] The ability to screen ILs using predictive methods that only require a minimal number of input parameters would result in significant time, cost, and effort reductions in laboratory studies.…”

DFT and COSMO-RS studies on dicationic ionic liquids (DILs) as potential candidates for CO2 capture: the effects of alkyl side chain length and symmetry in cations

“…Furthermore, some previous studies, have been also shown that COSMOthermX 49 is able to predict the solubility of a gas in the ILs. 50–52 Therefore, at the end of this work, the predicted gas absorption in the studied DILs is determined using COSMOthermX based on the absorption isotherms and the results compared with the corresponding quantum mechanical findings.…”