Prediction of Gas Solubility using COSMOthermX

Hardacre, Christopher; Jacquemin, Johan; Manan, Norfaizah Ab; Rooney, David; Youngs, Tristan G. A.

doi:10.1021/bk-2009-1030.ch024

Cited by 4 publications

(3 citation statements)

References 0 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Figure and Table show the comparison of ideal normalized CO 2 /CH 4 selectivity of [BMIM][DCA]/ZIF-8 with different IL/ZIF-8 and IL/CuBTC samples at 0.01 to 0.1 bar and temperature of 25 °C reported previously in literature. Figure shows the comparison of normalized selectivity of previously reported ILs/MOFs composites at 0.1 bar pressure. ,,,− Normalized selectivity was computed by dividing CO 2 /CH 4 selectivity of composite samples by the corresponding values of pristine MOFs. The results demonstrated that [BMIM][DCA]/ZIF-8 showed better separation performance than the other composites reported previously, as shown in Figure and Table .…”

Section: Results and Discussionmentioning

confidence: 99%

Impregnation of 1-n-Butyl-3-methylimidazolium Dicyanide [BMIM][DCA] into ZIF-8 as a Versatile Sorbent for Efficient and Selective Separation of CO₂

Hussain

Dong

Zhang

et al. 2021

Ind. Eng. Chem. Res.

View full text Add to dashboard Cite

The efficient capture of carbon dioxide (CO 2 ) has industrial, economic, and environmental significance. Here, CO 2 capture performance in terms of CO 2 /CH 4 selectivity for the zeolitic imidazolate framework (ZIF-8) is enhanced by impregnation of 1-nbutyl-3-methylimidazolium dicyanide [BMIM][DCA]. The preparation of ionic liquids (ILs)/ZIF-8 composites, their comprehensive characterization, and the impact of IL impregnation are all investigated. The crystal structure and morphology of ZIF-8 remained intact even after the impregnation of ILs, according to X-ray diffraction and scanning electron microscopy studies. The infrared spectroscopy known as Fourier transform infrared spectroscopy determines the interaction between ILs and ZIF-8 in the composite. The isotherm fitting was also performed by dual site Langmuir models, which showed good agreement with the experimental results. The CO 2 /CH 4 selectivity results demonstrated that the ideal selectivity for the IL-impregnated ZIF-8 composite has five times higher selectivity than pristine ZIF-8 at 0.05 bar which is the highest reported selectivity. The normalized selectivity of this type of IL/ZIF-8 composite is also higher. This study suggested that the IL/MOF composite with a tunable structure have a strong potential for enhanced acid gas separation performance to meet the environmental challenges.

show abstract

Section: Results and Discussionmentioning

confidence: 99%

Impregnation of 1-n-Butyl-3-methylimidazolium Dicyanide [BMIM][DCA] into ZIF-8 as a Versatile Sorbent for Efficient and Selective Separation of CO₂

Hussain

Dong

Zhang

et al. 2021

Ind. Eng. Chem. Res.

View full text Add to dashboard Cite

show abstract

“…The Conductor like Screening Model for Real Solvents (COSMO-RS) was used to determine the effects of temperature and pressure changes on the CO 2 absorption of DESs [29][30][31][32]. Two steps were required in order to proceed with the COSMO-RS simulation.…”

Section: Cosmo-rs Calculation Methodologymentioning

confidence: 99%

Experimental investigation of novel ternary amine-based deep eutectic solvents for CO2 capture

Abdrabou,

AlNashef,

Abu Zahra

et al. 2023

PLoS ONE

View full text Add to dashboard Cite

This study investigates the effect of using water as a low-viscosity component in ternary amine-based deep eutectic solvents (DESs) on the physicochemical properties, thermal stability, and CO2 absorption capacity of the resulting DESs. It should be emphasized that water is a component of the ternary DES. The effect of water content in the DES, type of hydrogen bond acceptors (HBAs), hydrogen bond donors (HBDs), and HBA:HBD ratio on the above parameters was investigated. Moreover, the effect of temperature and pressure on the CO2 absorption capacity of DESs was predicted using the predictive model COSMO-RS. This model was also used to predict the CO2 solubility in the DESs and the results were compared with the experimental values. The results showed that the addition of small amounts of water, e.g., 5 and 10 wt% during preparation, can significantly decrease the viscosity of the resulting DESs, up to 25% at room temperature, while maintaining the high CO2 absorption capacity and high thermal stability. The ternary DESs based on MEA exhibited a high CO2 absorption capacity of 0.155–0.170 g CO2 / g DES. The ternary DESs were found to be thermally stable with a decomposition temperature of 125°C, which promotes the use of such solvents in post-combustion capture processes. Finally, COSMO-RS proved to be a suitable tool for qualitative prediction of CO2 solubility in DESs and demonstration of trends related to the effects of temperature, pressure, molar ratio, water content, HBD and HBA on CO2 solubility.

show abstract

“…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].…”

Section: Predictive Methodsmentioning

confidence: 99%

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

Anouti

Dougassa

Tessier

et al. 2012

The Journal of Chemical Thermodynamics

Self Cite

View full text Add to dashboard Cite

Prediction of Gas Solubility using COSMOthermX

Cited by 4 publications

References 0 publications

Impregnation of 1-n-Butyl-3-methylimidazolium Dicyanide [BMIM][DCA] into ZIF-8 as a Versatile Sorbent for Efficient and Selective Separation of CO₂

Impregnation of 1-n-Butyl-3-methylimidazolium Dicyanide [BMIM][DCA] into ZIF-8 as a Versatile Sorbent for Efficient and Selective Separation of CO₂

Experimental investigation of novel ternary amine-based deep eutectic solvents for CO2 capture

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

Contact Info

Product

Resources

About

Prediction of Gas Solubility using COSMOthermX

Cited by 4 publications

References 0 publications

Impregnation of 1-n-Butyl-3-methylimidazolium Dicyanide [BMIM][DCA] into ZIF-8 as a Versatile Sorbent for Efficient and Selective Separation of CO2

Impregnation of 1-n-Butyl-3-methylimidazolium Dicyanide [BMIM][DCA] into ZIF-8 as a Versatile Sorbent for Efficient and Selective Separation of CO2

Experimental investigation of novel ternary amine-based deep eutectic solvents for CO2 capture

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

Contact Info

Product

Resources

About

Impregnation of 1-n-Butyl-3-methylimidazolium Dicyanide [BMIM][DCA] into ZIF-8 as a Versatile Sorbent for Efficient and Selective Separation of CO₂

Impregnation of 1-n-Butyl-3-methylimidazolium Dicyanide [BMIM][DCA] into ZIF-8 as a Versatile Sorbent for Efficient and Selective Separation of CO₂