Evaluation of Gas Solubility Prediction in Ionic Liquids using COSMOthermX

Abstract

As the range of available ionic liquids increases, methods by which important engineering parameters such as gas solubilities can be estimated from simple structural information become ever more desirable. COSMO-based thermodynamic models, such as that used by COSMOthermX, allow the determination of such data for pure and mixed component systems. Herein, we evaluate the predictive capability of COSMOthermX through a comparison with literature data obtained from the IUPAC database which contains data for 15 gases in 27 ionic liquids. To determine any effect inherent to ionic liquids, gas solubility predictions were first performed for selected molecular solvents at constant temperature and pressure. Further estimations of gas solubility at temperatures ranging from (278 to 368) K at 0.1 MPa in water were performed for 14 gases. The study has demonstrated that COSMOthermX is capable of predicting, qualitatively, gas solubilities in ionic liquids and, hence, reducing the amount of unnecessary experimental measurements prior to specific applications using ionic liquids.

Enterprise Ionic Liquids Database (ILUAM) for Use in Aspen ONE Programs Suite with COSMO-Based Property Methods

“…This solution has been addressed by several research groups in different application fields and using rather dissimilar strategies 7,[12][13][14][15][16][17][18][19] . In particular, our group has been worked 20 in the integration of the molecular modeling and the process simulation via the COSMO-based 21,22 In the last five years, we have successfully applied COSMO-based/Aspen Plus (Aspen HYSYS) procedure to the design and analysis of new different processes using ILs: absorption of toluene in packed/tray columns 30 , absorption refrigeration cycles 31 , aromatic-aliphatic separation by liquidliquid extraction 25,32,33 , extractive distillation 34 and CO 2 capture by physical absorption 9 .…”

Physical and Electrochemical Investigations into Blended Electrolytes Containing a Glyme Solvent and Two Bis{(trifluoromethyl)sulfonyl}imide-Based Ionic Liquids

“…35,36 As demonstrated previously, an estimation of IL free volume can be straightforwardly acquired using the COSMO-RS (COnductor-like Screening MOdel for Real Solvents) computational method. 37 In short, the free volume is calculated as the difference between the molar volume (calculated using the ratio between the molecular weight and the density at 303 K predicted by the COSMOthermX software) and the COSMO volume of each IL.…”

Low pressure carbon dioxide solubility in pure electrolyte solvents for lithium-ion batteries as a function of temperature. Measurement and prediction

“…These descriptors are calculated from quantum chemistry method known as COSMO (Conductor-like Screening Model). During this work, the same methodology as already presented by Ab Manan et al [39] was used to optimise each structure and to calculate the CO 2 solubility in selected solvents, as well as in solvents containing additive salts like LiPF 6 or [C 2 mim][NTf 2 ] ionic liquid where each reported binary composition describes the liquid phase used in the COSMOthermX software. As the calculation of the gas solubility by using COSMOThermX software (version 2.1, release 01.06) requires the prior knowledge of pure compound vapour pressures of pure components, these data were taken from the literature for the CO 2 [40] and also for each studied solvent [41][42][43][44][45][46].…”

“…As the calculation of the gas solubility by using COSMOThermX software (version 2.1, release 01.06) requires the prior knowledge of pure compound vapour pressures of pure components, these data were taken from the literature for the CO 2 [40] and also for each studied solvent [41][42][43][44][45][46]. Vapour pressures were also estimated by generating 'energy values' by using Turbomole program [47], as already described into the literature [39,48].…”

“…In each method, the partial vapour pressure, and thus gas solubility, is estimated using the following equation: This equation shows that for such predictions the calculation of the pure species vapour pressure and the activity coefficient are required. As reported by Ab Manan et al [39] COSMOThermX has two main options for estimation/evaluation of the vapour pressure. The first method uses the following equation for the gas phase chemical potential, which is related to the vapour pressure;…”