Performance of single-component CO2-binding organic liquids (CO2BOLs) for post combustion CO2 capture

Heldebrant, David J.; Koech, Phillip K.; Rainbolt, James E.; Zheng, Feng; Smurthwaite, Tricia D.; Freeman, Charles J.; Oss, Merit; Leito, Ivo

doi:10.1016/j.cej.2011.02.012

Cited by 77 publications

(38 citation statements)

References 26 publications

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“…All the mentioned reversible ILs can be reverted to their non-ionic forms by thermally strippingC O 2 at temperatures around 50 8C. [125,126] As reported by Hildebrant et al,f or hydroxyalkyl guanidine,w hich contains short hydroxyalkyl substituents (n < 3, where n is the number of carbon atoms), the chemisorption of CO 2 was irreversible. [125] Therefore, the CO 2 addition product easily cyclized to the stable carbonatea nd did not releaset he chemically bound CO 2 even when heateda round 100 8C.…”

Section: Reversible Ionic Liquidsmentioning

confidence: 85%

“…CO 2 chemically bound to the alcohol on alkanolamidines and alkanolguanidines to form zwitterionic alkylcarbonates in the case of diamines resulted in formation zwitterionic carbamates. All the mentioned reversible ILs can be reverted to their non‐ionic forms by thermally stripping CO 2 at temperatures around 50 °C . As reported by Hildebrant et al., for hydroxyalkyl guanidine, which contains short hydroxyalkyl substituents ( n <3, where n is the number of carbon atoms), the chemisorption of CO 2 was irreversible .…”

Section: Ionic Liquidsmentioning

confidence: 99%

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Carbon Dioxide Capture with Ionic Liquids and Deep Eutectic Solvents: A New Generation of Sorbents

2016

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High cost and high energy penalty for CO uptake from flue gases are important obstacles in large-scale industrial applications, and developing efficient technology for CO capture from technical and economic points is crucial. Ionic liquids (ILs) show the potential for CO separation owing to their inherent advantages, and have been proposed as alternatives to overcome the drawbacks of conventional sorbents. Chemical modification of ILs to improve their performance in CO absorption has received more attention. Deep eutectic solvents (DESs) as a new generation of ILs are considered as more economical alternatives to cope with the deficiencies of high cost and high viscosity of conventional ILs. This Review discusses the potential of functionalized ILs and DESs as CO sorbents. Incorporation of CO -philic functional groups, such as amine, in cation and/or anion moiety of ILs can promot their absorption capacity. In general, the functionalization of the anion part of ILs is more effective than the cation part. DESs represent favorable solvent properties and are capable of capturing CO , but the research work is scarce and undeveloped compared to the studies conducted on ILs. It is possible to develop novel DESs with promising absorption capacity. However, more investigation needs to be carried out on the mechanism of CO sorption of DESs to clarify how these novel sorbents can be adjusted and fine-tuned to be best tailored as optimized media for CO capture.

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Section: Reversible Ionic Liquidsmentioning

confidence: 85%

Section: Ionic Liquidsmentioning

confidence: 99%

Carbon Dioxide Capture with Ionic Liquids and Deep Eutectic Solvents: A New Generation of Sorbents

2016

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“…During the last decade continuum solvation models (CSM) 15 became an important tool for addressing the solvation phenomena, enabling researchers to establish Gibbs 28 Klamt, et al 29 used COSMO-RS to predict pK a values of organic and inorganic acids in water. The error of 0.5 pK a units is reported to measure RMS deviation between pK a estimates from linear regression and corresponding experimental values.…”

Section: Introductionmentioning

confidence: 99%

Basicities of Strong Bases in Water: A Computational Study

Kaupmees¹,

Trummal²,

Leito³

2014

Croat. Chem. Acta

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Abstract.Aqueous pKa values of strong organic bases -DBU, TBD, MTBD, different phosphazene bases, etc -were computed with CPCM, SMD and COSMO-RS approaches. Explicit solvent molecules were not used. Direct computations and computations with reference pKa values were used. The latter were of two types: (1) reliable experimental aqueous pKa value of a reference base with structure similar to the investigated base or (2) reliable experimental pKa value in acetonitrile of the investigated base itself.The correlations of experimental and computational values demonstrate that direct computations do not yield pKa predictions with useful accuracy: mean unsigned errors (MUE) of several pKa units were observed. Computations with reference bases lead to MUE below 1 pKa unit and are useful for predictions. Recommended aqueous pKa values are proposed for all investigated bases taking into account all available information: experimental pKa values in acetonitrile and water (if available), computational pKa values, common chemical knowledge.

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“…In solution, the agreement is not as good, but this is not unexpected as it has been previously shown that in case of carboxylic acids COSMO‐RS tends to (mainly over)estimate the p K a values in MeCN with errors up to several p K a units 45c. 49 Another reason might be the unsuitability of benzoic acid for the isodesmic reaction in the solution. The unfolding of the conjugated system along with the methyl substituents at the C9 and C13 in the retinyl group might bring different solvation effects compared to the compact cyclic conjugated system in the benzoic acid.…”

Section: Discussionmentioning

confidence: 90%

Solution and Gas‐Phase Acidities of all‐trans (all‐E) Retinoic Acid: An Experimental and Computational Study

Abboud

Koppel

Uggerud

et al. 2015

Chemistry A European J

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Retinoic acid is of fundamental biological importance. Its acidity was determined in the gas phase and in acetonitrile solution by means of mass spectrometry and UV/Vis spectrophotometry, respectively. The intrinsic acidity is slightly higher than that of benzoic acid. In solution, the situation is opposite. The experimental systems were described theoretically applying quantum chemical methods (wave function theory and density functional theory). This allowed the determination of the molecular structure of the acid and its conjugate base, both in vacuo and in solution, and for computational estimates of its acidity in both phases.

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Performance of single-component CO2-binding organic liquids (CO2BOLs) for post combustion CO2 capture

Cited by 77 publications

References 26 publications

Carbon Dioxide Capture with Ionic Liquids and Deep Eutectic Solvents: A New Generation of Sorbents

Carbon Dioxide Capture with Ionic Liquids and Deep Eutectic Solvents: A New Generation of Sorbents

Basicities of Strong Bases in Water: A Computational Study

Solution and Gas‐Phase Acidities of all‐trans (all‐E) Retinoic Acid: An Experimental and Computational Study

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