Screening of ionic liquids for CO2 capture using the COSMO-SAC model

Lee, Bong-Seop; Lin, Shiang‐Tai

doi:10.1016/j.ces.2014.08.017

Cited by 78 publications

(56 citation statements)

References 69 publications

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“…This makes COSMO-RS interestingt ou se as ap rescreeningt ool to decide on the most useful solvents to choose before starting in the laboratory,w here the testingo fe ach scenario is costly both in terms of time and resources. This "matrix" or "map" approachh as previously been demonstrated in af ew studies for the solubility of biomolecules, such as cellulose [27] and selected flavonoids [26] as well as for the solubility of gases [30][31][32] in ILs. All of theses tudies used an extensiven umber of cation and anion combinations.…”

Section: Introductionmentioning

confidence: 78%

The A Priori Design and Selection of Ionic Liquids as Solvents for Active Pharmaceutical Ingredients

Kunov-Kruse

Weber

Rogers

et al. 2017

Chemistry A European J

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Abstract:In this paper we derive a straightforward computational approach to predict the optimal ionic liquid (IL) solvent for a given compound, based on COSMO-RS calculations. These calculations were performed on 18 different active pharmaceutical ingredients (APIs) using a matrix of 240 hypothetical ILs. These results indicated that the 18 APIs could be classified into 3 distinct categories based on their relative hydrogen bond donating or accepting ability, with similar optimal IL solvent predictions within each class. Informed by these results, a family of strongly hydrogen bond donating ILs based on the Nalkylguanidinium cation were prepared and characterized. The solubility of the APIs in each of these classes was found to be qualitatively consistent with the predictions of the COSMO-RS model. The suitability of these novel guanidinium salts as crystallization solvents was demonstrated by the use of Nbutylguanidinium bis(trifluoromethanesulfonyl)imide for the purification of crude fenofibrate using dimethylsulfoxide as an antisolvent, which resulted in good yields and excellent purities. Finally, a simple descriptor based model is proposed to suggest the best IL solvent for arbitrary APIs.Introduction:

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Section: Introductionmentioning

confidence: 78%

The A Priori Design and Selection of Ionic Liquids as Solvents for Active Pharmaceutical Ingredients

Kunov-Kruse

Weber

Rogers

et al. 2017

Chemistry A European J

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“…In recent years, various alternatives to MEA have been suggested, including KS-1 solvent, Econamine FG +SM , amidoxime, metal-organic frameworks, microporous organic polymers, zeolitic imidazolate frameworks and membranes, and ionic liquids (ILs). 10 The latter are considered an attractive alternative to aminebased solvents because of their high CO 2 solubility and related absorption capacity, extremely low vapour pressure and low corrosivity. 8,9,11 Furthermore, the vast number of possible combinations of cations and anions allow the solvent to be custom-made for specic applications.…”

Section: Introductionmentioning

confidence: 99%

“…8,9,11 Furthermore, the vast number of possible combinations of cations and anions allow the solvent to be custom-made for specic applications. 10 A recent study which tested tetraalkylphosphonium superbase ILs reported that, at room temperature and atmospheric pressure, trihexyltetradecylphosphonium 1,2,4-triazolide ([P 66614 ] [124Triz]) (C 34 H 71 PN 3 ) had equimolar CO 2 uptake under dry conditions and slightly below that under wet conditions. 7 Thus, these results suggest that [P 66614 ] [124Triz] is a promising sorbent for CO 2 capture.…”

Section: Introductionmentioning

confidence: 99%

A novel methodology for assessing the environmental sustainability of ionic liquids used for CO₂ capture

et al. 2016

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Ionic liquids (ILs) have been proposed as suitable sorbents for CO capture because of their high CO absorption capacity, thermal stability, negligible vapour pressure and physico-chemical tunability. However, the environmental implications of ILs are currently largely unknown because of a lack of data. The issue is further complicated by their complex chemical structures and numerous precursors for which environmental data are scarce or non-existent. In an attempt to address this issue, this paper presents a new methodology for estimating life cycle environmental impacts of novel ILs, with the aim of aiding synthesis and selection of more sustainable CO sorbents. The methodology consists of four main steps: (1) selection of an appropriate IL and synthesis route; (2) construction of a life cycle tree; (3) life cycle assessment; and (4) recommendations for improvements. The application of the methodology is illustrated using trihexyltetradecylphosphonium 1,2,4-triazolide ([P][124Triz]), a promising IL for CO capture currently under development. Following the above steps, the paper demonstrates how the data obtained from laboratory synthesis of the IL can be scaled up to industrial production to estimate life cycle impacts and identify environmental hotspots. In this particular case, the main hotspots are the precursors used in the synthesis of the IL. Comparison of impacts with monoethanolamine (MEA), currently the most widely-used CO sorbent, suggests that [P][124Triz] has much higher impacts than MEA, including global warming potential. However, human toxicity potential is significantly higher for MEA. Therefore, the proposed methodology can be used to optimise the design of ILs and to guide selection of more sustainable CO sorbents. Although the focus is on ILs, the methodology is generic and can be applied to other chemicals under development.

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“…A variation of the basic COSMO approach (the so‐called COSMO‐SAC method, where SAC stands for “segment activity coefficient”) has been used to screen ILs for possible use as CO 2 capture solvents . A total of 65 cations and 32 anions were examined, forming a total of 2080 distinct ILs.…”

Section: Predictive Computational Modeling Of Gas Solubility In Ilsmentioning

confidence: 99%

The solubility of gases in ionic liquids

Shiflett

Maginn

2017

AIChE Journal

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In this Perspective, we provide a detailed discussion of the techniques and methods used for determining the solubility of gases in ionic liquids (ILs). This includes various experimental measurement techniques, equation of state (EOS) modeling, and predictive molecular‐based modeling. Many of the key papers from the past 15 years are discussed and put into the context of the latest advances in the field. Limitations of these methods plus future developments and new research opportunities are discussed. © 2017 American Institute of Chemical Engineers AIChE J, 2017

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Screening of ionic liquids for CO2 capture using the COSMO-SAC model

Cited by 78 publications

References 69 publications

The A Priori Design and Selection of Ionic Liquids as Solvents for Active Pharmaceutical Ingredients

The A Priori Design and Selection of Ionic Liquids as Solvents for Active Pharmaceutical Ingredients

A novel methodology for assessing the environmental sustainability of ionic liquids used for CO₂ capture

The solubility of gases in ionic liquids

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Screening of ionic liquids for CO2 capture using the COSMO-SAC model

Cited by 78 publications

References 69 publications

The A Priori Design and Selection of Ionic Liquids as Solvents for Active Pharmaceutical Ingredients

The A Priori Design and Selection of Ionic Liquids as Solvents for Active Pharmaceutical Ingredients

A novel methodology for assessing the environmental sustainability of ionic liquids used for CO2 capture

The solubility of gases in ionic liquids

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A novel methodology for assessing the environmental sustainability of ionic liquids used for CO₂ capture