Simple estimations of the speed of sound in ionic liquids, with and without any physical property data available

Haghbakhsh, Reza; Keshtkari, Simin; Raeissi, Sona

doi:10.1016/j.fluid.2019.112291

Cited by 7 publications

(9 citation statements)

References 96 publications

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“…Following the GC, the AC model shows the better AARD% value with respect to the DES model of Peyrovedin et al 24 . The GC/AC models also show better results with respect to the ionic liquid-specific models of Haghbakhsh et al 130 , Hekayati and Esmaeilzadeh 131 , Gardas and Coutinho 132 and Singh and Singh 133 .…”

Section: Resultsmentioning

confidence: 76%

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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Section: Resultsmentioning

confidence: 76%

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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“…In order to compare the accuracy of the proposed model to published literature, the ionic liquid models of Gardas and Coutinho [27], Hekayati and Esmaeilzadeh [28], Singh and Singh [29] and Haghbakhsh et al [24], which were presented as Equations (1)-(6), were considered as the next closest systems to DESs. In order to use Equations (1)-(3), the surface tensions and the densities of all of the DESs needed to be calculated.…”

Section: Des # Tc (K) Pc (Bar) Vc (Cmmentioning

confidence: 99%

“…The speed of sound is an important thermodynamic property, which can be used to determine various other properties, such as density, heat capacity, the Joule-Thomson coefficient, bulk modulus, virial coefficients and equation of state constants [23,24]. This characteristic has made the speed of sound a noteworthy property.…”

Section: Introductionmentioning

confidence: 99%

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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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“…Wu et al discussed the effects of temperature and alkyl chain length on the u of 96 ILs and proposed a second-order group contribution method (GCM) with an average absolute deviation of 2.34%. Two atomic contribution models proposed by Raeissi et al to estimate the u based on 140 ILs are reliable with an average relative deviation percent (AARD) of 3.33 and 0.66%, respectively. Up to now, the existing QSPR models for estimating the u of ILs need to be improved.…”

Section: Introductionmentioning

confidence: 99%

QSPR Model to Predict the Speed of Sound of Ionic Liquids as a Function of Variable Temperature and Pressure

Liu

Wang

et al. 2023

Ind. Eng. Chem. Res.

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In this work, a u(T,P,I)-QSPR model utilizing the norm index (I) is developed to predict the speed of sound (u) of ionic liquids (ILs) over a wide range of pressures (P) and temperatures (T). During the modeling process, preprocessing is first performed against the collected data by using the equipartition rules for temperature and pressure. Temperature and pressure effects are introduced on the basis of cation, anion, and IL descriptors. The external and internal validations are used to evaluate the predictability and robustness of the u(T,P,I)-QSPR model. The statistical results show that the u(T,P,I)-QSPR model can accurately predict the u of ILs at variable temperature and pressure with R 2 test = 0.9952, Q 2 LOCO = 0.9917, and Q 2 LOAO = 0.9903. This facilitates the acquisition of property data (e.g., density and heat capacity) associated with u and the design of functional ILs.

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Simple estimations of the speed of sound in ionic liquids, with and without any physical property data available

Cited by 7 publications

References 96 publications

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

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

QSPR Model to Predict the Speed of Sound of Ionic Liquids as a Function of Variable Temperature and Pressure

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