Acidic Gases Solubility in Bis(2-Ethylhexyl) Sulfosuccinate Based Ionic Liquids Using the Predictive Thermodynamic Model

Abstract

To properly design ionic liquids (ILs) adopted for gases separation uses, a knowledge of ILs thermodynamic properties as well their solubilities with the gases is essential. In the present article, solubilities of CO2 and H2S in bis(2-Ethylhexyl)sulfosuccinate based ILs were predicted using the conductor like screening model for real solvents COSMO-RS. According to COSMO-RS calculations, the influence of the cation change was extensively analyzed. The obtained data are used for the prediction of adequate solvent candidates. Moreover, to understand the intrinsic behavior of gases solubility the free volume of the chosen ILs and their molecular interactions with respectively CO2 and H2S were computed. The results suggest that hydrogen bonding interactions in ILs and between ILs and the gases have a pivotal influence on the solubility.

Rotten Eggs Revaluated: Ionic Liquids and Deep Eutectic Solvents for Removal and Utilization of Hydrogen Sulfide

“…The COSMO-RS model, which is based on quantum chemistry calculations, can predict thermodynamic properties of solutions independent of experimental data. , COSMO-RS was used by Mechergui et al to predict H 2 S and CO 2 solubility in four bis­(2-ethylhexyl) sulfosuccinate-based ILs, and it was found that the H-bonding interactions in the ILs and those between the gases and ILs have a crucial influence on the solubility. COSMO-RS was also combined with EoS to perform prediction.…”

Prediction of CO2 solubility in ionic liquids via convolutional autoencoder based on molecular structure encoding

“…When designing ILs for carbon capture using CAMD, 8 it is important to develop a reliable model for predicting the solubility of CO 2 in ILs. Many traditional thermodynamic or physical models, for example, PHSC state equation, Gibbs–Duhem function, cubic equation of state combined with UNIFAC, COSMO‐RS, and DFT could estimate gas solubility 9–16 . These models could well represent the effects of temperature and pressure, because their thermodynamic models had excellent prediction performance, but sometimes these models could not give satisfactory prediction results.…”

The Influence of Polycation and Counter-Anion Nature on the Properties of Poly(ionic liquid)-Based Membranes for CO2 Separation

“…Ionic liquids (ILs) have been attracting much attention in the field of membrane gas separation [ 10 ] since the first report of CO 2 capture by this class of salts [ 11 ]. Liquid at ambient conditions ILs, also known as room temperature ionic liquids (RTILs) [ 12 ], have been widely studied as liquid phase absorbent of CO 2 in supported liquid membranes (SILMs) [ 13 , 14 , 15 , 16 , 17 , 18 ], mixed matrix membranes (MMMs) [ 19 ] and in advanced materials based on inorganic oxides for CO 2 capture [ 20 , 21 ]. SILMs are obtained by impregnating RTILs into porous polymer supports, and MMMs are synthesized by mixing RTILs with polymer solution before membrane casting.…”