Screening of RTILs for propane/propylene separation using COSMO-RS methodology

MIL‐53(Al) as a Versatile Platform for Ionic‐Liquid/MOF Composites to Enhance CO2 Selectivity over CH4 and N2

“…This decrease was expected, because the pore volumes of the IL/MIL‐53(Al) composites were lower than that of pristine MIL‐53(Al) (Table ). The CO 2 , CH 4 , and N 2 solubilities of the bulk ILs were estimated by using COSMO‐RS calculations, which are widely used to predict and screen the solubility of gases in ILs . According to these results (see the Supporting Information, Figure S8), the order of the gas solubilities in the bulk ILs was quite different to that of the gas uptakes by the corresponding IL/MOF composites.…”

Molecular and Thermodynamic Properties of Zwitterions versus Ionic Liquids: A Comprehensive Computational Analysis to Develop Advanced Separation Processes

“…Quantum‐chemical founded COSMO‐RS method has been widely used to analyze the solvent/solute nature of chemical compounds and to predict the thermodynamic properties of mixtures containing ILs ,. COSMO‐RS theory allows calculating the thermodynamic properties of fluids only using the 3D polarized charge distribution ( σ ‐surface) of individual molecules, which is collected in 2D histogram named σ ‐profile.…”

“…In addition, COSMO‐RS has been successfully applied to understand the thermodynamic behavior of binary systems containing ILs for CO 2 capture, NH 3 absorption and separation of volatile organic compounds (VOCs); to predict the phase equilibria of systems composed of alcohol–ILs and water–ILs; to describe the miscibility trends of IL mixtures; to explain the thermodynamic properties of mixtures containing ILs and organic solvents; and for the interpretation of the solvation behavior of biomolecules in ILs, such as cellulose, alkaloids or polyphenols . Likewise, COSMO‐RS has been used to compute the LLE (liquid–liquid equilibria) and VLE (vapor–liquid equilibria) of ternary systems involving ILs to separate petrochemical fractions with high commercial value, including olefins/paraffins or aromatics/aliphatics, as well as for modelling the solubility of CO 2 in toluene+IL mixtures to induce liquid phase split after extraction . Recently, the ternary VLE data of systems containing alcohol+water+piperazine‐based zwitterionic Good's buffer were predicted using COSMO‐RS for the selection and design of suitable mass separating agents for azeotropic mixtures …”

Theoretical prediction of distribution coefficients of Sr2+ in nuclear waste/ionic liquid phases using COSMO-RS model

“…The values of activity coefficients are used to predict extraction efficiencies of the solutes in the solvents [24][25][26][27]. The advantage of COSMO-RS over other predictive models is its independence of experimental data.…”