Development of a group contribution method for determination of viscosity of ionic liquids at atmospheric pressure

Gharagheizi, Farhad; Ilani-Kashkouli, Poorandokht; Mohammadi, Amir H.; Ramjugernath, Deresh; Richon, Dominique

doi:10.1016/j.ces.2012.06.045

Cited by 67 publications

(74 citation statements)

References 39 publications

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“…Gardas and Coutinho [9,10] using a group contribution method to predict the viscosity of ILs with AARD higher than 7% and maximum deviation of 28%. Gharagheizi et al [18] present a group contribution method to predict lnη of ILs with AARD higher than 6% and maximum deviations greater than 31%. The predictions with the proposed GCM show AARD below 5% and maximum deviations are a little higher than 25%.…”

Section: Resultsmentioning

confidence: 99%

“…However, to the best of the author's knowledge, there is no application for the estimation of the liquid viscosity that includes a heterogeneous set of ILs, such as the one presented here using a simple GCM. Table 1 lists selected applications to estimate viscosity [9,10,[18][19][20][21][22][23][24][25][26][27]. In this work, viscosity of several ILs at different temperatures have been correlated and estimated using an accurate GCM with structural 6groups for the cation-anion parts.…”

Section: Introductionmentioning

confidence: 99%

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A group contribution method to estimate the viscosity of ionic liquids at different temperatures

Lazzús

Pulgar-Villarroel

2015

Journal of Molecular Liquids

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Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

A group contribution method to estimate the viscosity of ionic liquids at different temperatures

Lazzús

Pulgar-Villarroel

2015

Journal of Molecular Liquids

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“…This study is not to invalidate the group contribution models used predict viscosity and melting point of ionic liquids since these methods can be very useful in trend analysis in which the effect of different structural groups on physical properties can be studied. Only it is noteworthy that models errors in this study for prediction of two of the most important physical properties of ionic liquids (melting point and viscosity) are comparable to those achieved by group contribution models [9][10][11][12][13][14][15][16] (i.e. less than 10% absolute error).…”

Section: Comparisonmentioning

confidence: 59%

“…There have been several studies focusing [9][10][11][12][13][14][15][16] on prediction of the physical properties of ionic liquids using group contribution (GC) approaches. In these methods, a value is attributed to each structural group (a cation head group, a side chain group attached to the cation and an anion).…”

Section: Comparisonmentioning

confidence: 99%

“…Several models exist for prediction of melting point and viscosity of ILs. In general, these models are either Quantitative Structure Property Relationship (QSPR) correlations [6][7][8] , group contribution (GC) type [9][10][11][12][13][14][15][16] , or molecular dynamics (MD) simulations. [17][18][19][20][21][22][23] The main drawback of the QSPR and GC models is the narrow restrictions in choice of applicable compounds while the main limitation of MD simulations is the high computational demands and the need for starting geometry.…”

Section: Introductionmentioning

confidence: 99%

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New quantum chemistry-based descriptors for better prediction of melting point and viscosity of ionic liquids

Mehrkesh

Karunanithi

2016

Fluid Phase Equilibria

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Ionic liquids (ILs) are an emerging group of chemical compounds which possess promising properties such as having negligible vapor pressure. These so called designer solvents have the potential to replace volatile organic compounds in industrial applications. A large number of ILs, through the combination of different cations and anions, can potentially be synthesized. In this context, it will be useful to intelligently design customized ILs through computer-aided methods. Practical limitations dictate that any successful attempt to design new ILs for industrial applications requires the ability to accurately predict their melting point and viscosity as experimental data will not be available for designed structures. In this paper, we present two new correlation equations towards the more precise prediction of melting point and viscosity of ILs solely based on the inputs from quantum chemistry calculations (no experimental data or simulation results are needed). To develop these correlations we utilized data related to size, shape, and electrostatic properties of cations and anions that constitutes ILs. In this work, new descriptors such as dielectric energy of cations and anions as well as the values predicted by an 'ad-hoc' model for the radii of cations and anions (instead of their van der waals radii) were used. An enormous form of correlation equations constituent of all different combinations of descriptors (as the inputs to the model) were tested. The average relative errors were measured to be 3.16% and 6.45% for the melting point, Tm, and ln(vis), respectively.

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Viscosity model of deep eutectic solvents from group contribution method

Hou

Ren

et al. 2022

AIChE Journal

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Deep eutectic solvents (DESs), a novel category of sustainable solvents, are expected to achieve the design of the chemical processes without utilizing or generating harmful chemicals. In this work, based on the mathematical model inspired by the transition state theory, the group contribution method is used to accurately predict the viscosity of DESs. The model is constrained by Eyring rate theory and hard sphere free volume theory. A dataset of 2229 experimental viscosity data points of 183 DESs from literature is used to determine the model parameters and subsequently verify the model. The rules introduced by this model are simple and easy to follow. The results show that the proposed model is capable to predict the viscosity of DESs with very high accuracy, using only temperature and composition as inputs. The average absolute relative deviations (AARDs) of the model are 8.12% and 8.64% over the training and test sets, respectively, and the maximum ARD is 34.63%. Therefore, the as-proposed model can be considered a highly reliable tool for predicting the viscosity of DESs when experimental data are absent. It will provide useful guidance for the synthesis of DESs with specific viscosity to meet different application requirements and promote their industrial-scale implementation.

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Development of a group contribution method for determination of viscosity of ionic liquids at atmospheric pressure

Cited by 67 publications

References 39 publications

A group contribution method to estimate the viscosity of ionic liquids at different temperatures

A group contribution method to estimate the viscosity of ionic liquids at different temperatures

New quantum chemistry-based descriptors for better prediction of melting point and viscosity of ionic liquids

Viscosity model of deep eutectic solvents from group contribution method

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