Selection of Ionic Liquids for Green Chemical Applications

AbstractIonic liquids (ILs) are effective in pretreating cellulose for enhanced enzymatic saccharification, however ILs can inactivate cellulases. To guide the selection of ILs, the activity of cellulase was correlated with COSMO-RS calculations and descriptors of ILs including hydrogen bond (H-bond) basicity/acidity, polarity and ion size. Trends were deduced using an anion-series and a cation-series of ionic liquids in aqueous solutions. The activity in the cation-series was best correlated with the size of varied cations, whereas the activity in the anion-series showed a pronounced correlation to H-bond basicity and polarity of different anions. COSMO-RS was further used to predict the solubility of cellulose in ILs, which was correlated with cellulase activity on IL-pretreated cellulose. The best correlations were found between the enzyme activity in the anion-series ILs and the logarithmic activity coefficients, the H-bond energy, H-bond basicity and polarizability, underlining that the anion plays a crucial role in cellulose dissolution.

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Demonstrating the key role of kinetics over thermodynamics in the selection of ionic liquids for CO2 physical absorption

Separation and Purification Technology ◽

10.1016/j.seppur.2018.12.059 ◽

2019 ◽

Vol 213 ◽

pp. 578-586 ◽

Cited By ~ 18

Author(s):

J. Palomar ◽

M. Larriba ◽

J. Lemus ◽

D. Moreno ◽

R. Santiago ◽

...

Keyword(s):

Ionic Liquids ◽

Physical Absorption ◽

Selection Of

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Selection of Imidazolium-Based Ionic Liquids for Vitamin E Extraction from Deodorizer Distillate

ACS Sustainable Chemistry & Engineering ◽

10.1021/acssuschemeng.5b01330 ◽

2015 ◽

Vol 4 (2) ◽

pp. 583-590 ◽

Cited By ~ 20

Author(s):

Lei Qin ◽

Jianan Zhang ◽

Hongye Cheng ◽

Lifang Chen ◽

Zhiwen Qi ◽

...

Keyword(s):

Ionic Liquids ◽

Vitamin E ◽

Deodorizer Distillate ◽

Selection Of

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

Faraday Discussions ◽

10.1039/c6fd00054a ◽

2016 ◽

Vol 192 ◽

pp. 283-301 ◽

Cited By ~ 19

Author(s):

Rosa M. Cuéllar-Franca ◽

Pelayo García-Gutiérrez ◽

S. F. Rebecca Taylor ◽

Christopher Hardacre ◽

Adisa Azapagic

Keyword(s):

Ionic Liquids ◽

Life Cycle ◽

Environmental Sustainability ◽

Absorption Capacity ◽

Environmental Data ◽

Environmental Implications ◽

Chemical Structures ◽

Physico Chemical ◽

Toxicity Potential ◽

Selection Of

Ionic liquids (ILs) have been proposed as suitable sorbents for CO2 capture because of their high CO2 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 CO2 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 ([P66614][124Triz]), a promising IL for CO2 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 CO2 sorbent, suggests that [P66614][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 CO2 sorbents. Although the focus is on ILs, the methodology is generic and can be applied to other chemicals under development.

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Experimental investigations on electrorheological properties of lubricating oils containing ionic liquid. Part. 1. Investigations with modified Brookfield DV-III Ultra Viscosimeter

Bulletin of the Military University of Technology ◽

10.5604/01.3001.0013.5554 ◽

2019 ◽

Vol 68 (3) ◽

pp. 35-63

Author(s):

Jarosław Juda ◽

Tomasz Jan Kałdoński ◽

Tadeusz Kałdoński

Keyword(s):

Ionic Liquid ◽

Ionic Liquids ◽

Electric Fields ◽

Experimental Investigations ◽

Lubricating Oils ◽

Liquid Part ◽

Special Stand ◽

Electrorheological Properties ◽

Selection Of

The results of experimental investigations on electrorheological (ER) properties of lubricating oils which contain ionic liquids, are presented in this article. The investigations were carried out on the special stand which was projected for this aim. On this stand there was used the modified Brookfield viscosimeter. Electrorheological properties of two mixtures were tested, i.e., silicone damping liquid GP-1 which is polimethylsiloksane mixture containing 2% (v/v) of ionic liquid CJ 001, i.e., tetrafluoroboran 1-methyl-3-octyloxymethylimidazolium as well as base polialfaolefine oil PAO-6 which contains 2% (v/v) of ionic liquid CJ 008, i.e., trihexyltetradecylphosphonium bis(trifluoromethylsulfonyl)imide. Selection of components of both mixtures was based on the results of investigations of miscible and on evaluation of basic phys-chem properties. The investigations showed that the made mixtures have generated the ER effect, but it was short-lived effect, suggesting the changes of inner structure of these mixtures. Therefore, we have planned the next investigations, among others dielectric spectroscopy and microscope observations in situ of these mixtures in external electric fields. The aim of those investigations will be to record the fading ER effect and to understand this mechanism. Keywords: electrorheological effect, homogenous mixtures, lubricants, ionic liquids

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Recent Developments on 1,3-Dipolar Cycloaddition Reactions by Catalysis in Green Solvents

Catalysts ◽

10.3390/catal10010065 ◽

2020 ◽

Vol 10 (1) ◽

pp. 65 ◽

Cited By ~ 6

Author(s):

Loredana Maiuolo ◽

Vincenzo Algieri ◽

Fabrizio Olivito ◽

Antonio De Nino

Keyword(s):

Ionic Liquids ◽

Heterocyclic Compounds ◽

Deep Eutectic Solvents ◽

Dipolar Cycloaddition ◽

Cycloaddition Reactions ◽

Important Class ◽

Green Solvents ◽

Dipolar Cycloadditions ◽

Recent Developments ◽

Selection Of

The use of eco-compatible synthetic procedures in organic reactions and, in particular, in 1,3-dipolar cycloaddition reactions, has recently received a great deal of attention and considerable progress has been achieved in this area in the last years. This review summarizes the approaches currently employed to synthesize heterocyclic compounds by catalyzed 1,3-dipolar cycloadditions in green solvents in the last six years. Our choice to do a selection of the literature from 2014 to 2019 was made considering the absence of a recent review about this period, to our knowledge. Several examples to construct heterocycles by 1,3-dipolar cycloadditions will be discussed in this work subdivided in function of the most important class of non-conventional and green solvents, i.e., ionic liquids (ILs), deep eutectic solvents (DES), and water.

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Effect of Basis Sets on the Selection of the Level of Theory Toward the Development of Quantum-Based Force Field Equation for Ionic Liquids

ASEAN Journal of Chemical Engineering ◽

10.22146/ajche.50184 ◽

2005 ◽

Vol 5 (2) ◽

pp. 156 ◽

Cited By ~ 1

Author(s):

A. N. Soriano ◽

B. T. Doma, Jr.

Keyword(s):

Ionic Liquids ◽

Field Equation ◽

Volatile Organic Compounds ◽

Force Field ◽

Organic Compounds ◽

Basis Set ◽

Basis Sets ◽

Hartree Fock ◽

Volatile Organic ◽

Selection Of

The chemical industry is under considerable pressure to replace many of the volatile organic compounds. Volatile organic compounds are a major contributor to air pollution, but out of necessity, they are still frequently used in many chemical and industrial processes. A new class of solvents, referred to as ionic liquids, may offer at least a partial solution to the pollution problem caused by volatile organic compounds. Ionic liquids are generally considered "green" solvents because of their environment-friendly properties. However, the main problem that hinders the chemical industry from using ionic liquids is that, compared to conventional organic solvents, relatively little is known about their thermodynamic and transport properties. Since there are large possible combinations of ionic liquids, it would be very expensive if the study were conducted in the laboratory. The more appropriate approach in studying the properties of ionic liquids is to engage in a computational method, which uses a computer software that evaluates ionic liquids' thermophysical quantities via quantum mechanical and molecular mechanical simulations. In this study, a computer simulation, with the aid of SPARTAN '02 software, is used to study the effect of basis sets on the selection of the appropriate level of theory, which would be employed later in developing a quantum-based force field equation for predicting the properties of ionic liquids. Using the Hartree-Fock self-consistent filled (HF-SCF) molecular orbital model with different basis sets, a single point energy calculations were carried out for the chosen ionic liquid. With the exception of the minimal basis set, the SCF total energies for the other basis sets agree with each other in terms of magnitude. The SCF total energy is not affected as the basis set varies from minimal to split valence and as it polarizes. The most appropriate basis set was found to be 6-31G*. Keywords: Basis sets, Hartree-Fock, ionic liquids, force field equation, level of theory, and SPARTAN '02.

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