A detailed study of physicochemical properties and microstructure of EmimCl-EG deep eutectic solvents: Their influence on SO2 absorption behavior

Zhu, J.H.; Xu, Yingjie; Xiao, Fengchao; Zhu, Xiao

doi:10.1016/j.jiec.2018.06.025

Cited by 25 publications

(17 citation statements)

References 52 publications

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“…SnO 2 , WO 3 and TiO 2 ), have been proposed considering their selectivity, response time and recovery time [15,16,17] Nevertheless, due to the high temperature requirements of the processes that involve proposed semiconductors for SO 2 raised concerns on their high power consumption requirement for such processes [18,19]. Thus, tackling the SO 2 capture problem at low-to-moderate temperature conditions is still one of the major concerns and if achieved it will be a major milestone for deploying effective replacements to currently used materials for capturing SO 2 [20,21,22]. For this purpose, during the past decade, ionic liquids (IL) have been considered effective greenhouse gas capture solvents due to their properties such as good thermal and chemical stability, non-flammability and almost null vapor pressure [23,24,25,26,27,28].…”

Section: Introductionmentioning

confidence: 99%

“…The synthesis of DES via low-cost sources including natural HBA and HBD, predictable and almost null toxicity and total biodegradability have made both industry and academia consider DES as alternative solvents for gas capture and separation processes in within the green chemistry framework. Having said that, in recent years there has been increasing interest in the utilization of DES for gas capture especially on CO 2 capture and separation [37,38,39,40,41] however there are only a handful of studies that deal with the nature of the interaction between DES and SO 2 [14,20,21,22,42,43,44,45,46,47,48,49,50]. Most of the available few studies are in experimental basis and simply deal with determination of SO 2 solubility at low pressures in select DES systems [51].…”

Section: Introductionmentioning

confidence: 99%

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Quantum Chemistry Insight into the Interactions Between Deep Eutectic Solvents and SO2

Altamash

Aparício

2019

Molecules

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A systematic research work on the rational design of task specific Deep Eutectic Solvents (DES) has been carried out via density functional theory (DFT) in order to increase knowledge on the key interaction parameters related to efficient SO2 capture by DES at a molecular level. A total of 11 different DES structures, for which high SO2 affinity and solubility is expected, have been selected in this work. SO2 interactions in selected DES were investigated in detail through DFT simulations and this work has generated a valuable set of information about required factors at the molecular level to provide high SO2 solubility in DES, which is crucial for enhancing the current efficiency of the SO2 capture process and replacing the current state of the art with environmentally friendly solvents and eventually implementing these materials in the chemical industry. Results that were obtained from DFT calculations were used to deduce the details of the type and the intensity of the interaction between DES and SO2 molecules at various interaction sites as well as to quantify short-range interactions by using various methods such as quantum theory of atoms in a molecule (QTAIM), electrostatic potentials (ESP) and reduced density gradients (RDG). Systematic research on the molecular interaction characterization between DES structures and SO2 molecule increases our knowledge on the rational design of task-specific DES.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Quantum Chemistry Insight into the Interactions Between Deep Eutectic Solvents and SO2

Altamash

Aparício

2019

Molecules

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“…In order to develop the GC and AC models, the most up-to-date databanks of various types of DESs were collected from the literature. The databanks involved 1239 data points from 149 DESs for density 35 – 66 , 1117 data points from 142 DESs for refractive index 11 , 39 , 41 – 43 , 47 , 50 , 54 , 57 , 59 , 63 , 64 , 67 – 87 , 461 data points from 24 DESs for heat capacity 59 , 70 , 88 – 93 , 398 data points from 37 DESs for speed of sound 42 , 43 , 67 , 72 , 75 , 77 , 82 , 94 – 100 and 538 data points from 98 DESs for surface tension 47 , 63 , 71 , 80 , 86 , 87 , 101 – 116 . All of the data were at atmospheric pressure.…”

Section: Methodsmentioning

confidence: 99%

Group contribution and atomic contribution models for the prediction of various physical properties of deep eutectic solvents

Haghbakhsh

Raeissi

Duarte

2021

Sci Rep

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The urgency of advancing green chemistry from labs and computers into the industries is well-known. The Deep Eutectic Solvents (DESs) are a promising category of novel green solvents which simultaneously have the best advantages of liquids and solids. Furthermore, they can be designed or engineered to have the characteristics desired for a given application. However, since they are rather new, there are no general models available to predict the properties of DESs without requiring other properties as input. This is particularly a setback when screening is required for feasibility studies, since a vast number of DESs are envisioned. For the first time, this study presents five group contribution (GC) and five atomic contribution (AC) models for densities, refractive indices, heat capacities, speeds of sound, and surface tensions of DESs. The models, developed using the most up-to-date databank of various types of DESs, simply decompose the molecular structure into a number of predefined groups or atoms. The resulting AARD% of densities, refractive indices, heat capacities, speeds of sound and surface tensions were, respectively, 1.44, 0.37, 3.26, 1.62, and 7.59% for the GC models, and 2.49, 1.03, 9.93, 4.52 and 7.80% for the AC models. Perhaps, even more importantly for designer solvents, is the predictive capability of the models, which was also shown to be highly reliable. Accordingly, very simple, yet highly accurate models are provided that are global for DESs and needless of any physical property information, making them useful predictive tools for a category of green solvents, which is only starting to show its potentials in green technology.

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“…In this work, 420 speed of sound data were collected from literature references, covering 39 different DESs [21,[30][31][32][33][34][35][36][37][38][39][40][41][42]. Table 1 lists these 39 DESs, including their corresponding HBAs, HBDs and molar ratios.…”

Section: Selected Deep Eutectic Solvents (Dess) and Experimental Datamentioning

confidence: 99%

A Global Model for the Estimation of Speeds of Sound in Deep Eutectic Solvents

et al. 2020

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Deep eutectic solvents (DESs) are newly introduced green solvents that have attracted much attention regarding fundamentals and applications. Of the problems along the way of replacing a common solvent by a DES, is the lack of information on the thermophysical properties of DESs. This is even more accentuated by considering the dramatically growing number of DESs, being made by the combination of vast numbers of the constituting substances, and at their various molar ratios. The speed of sound is among the properties that can be used to estimate other important thermodynamic properties. In this work, a global and accurate model is proposed and used to estimate the speed of sound in 39 different DESs. This is the first general speed of sound model for DESs. The model does not require any thermodynamic properties other than the critical properties of the DESs, which are themselves calculated by group contribution methods, and in doing so, make the proposed method entirely independent of any experimental data as input. The results indicated that the average absolute relative deviation percentages (AARD%) of this model for 420 experimental data is only 5.4%. Accordingly, based on the achieved results, the proposed model can be used to predict the speeds of sound of DESs.

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A detailed study of physicochemical properties and microstructure of EmimCl-EG deep eutectic solvents: Their influence on SO2 absorption behavior

Cited by 25 publications

References 52 publications

Quantum Chemistry Insight into the Interactions Between Deep Eutectic Solvents and SO2

Quantum Chemistry Insight into the Interactions Between Deep Eutectic Solvents and SO2

Group contribution and atomic contribution models for the prediction of various physical properties of deep eutectic solvents

A Global Model for the Estimation of Speeds of Sound in Deep Eutectic Solvents

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