Viscosity models for ionic liquids and their mixtures

Bouarab, Anya F.; Harvey, Jean‐Philippe; Robelin, Christian

doi:10.1039/d0cp05787h

Cited by 40 publications

(18 citation statements)

References 134 publications

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“…108 Therefore, in the case of extrapolation to lower temperatures, other functional forms, e.g., Mauro-Yue-Ellison-Gupta-Allan (MYEGA) model, may be preferable. 108,109…”

Section: (265 Cp) Possibly Due Tomentioning

confidence: 99%

Thermodynamic, transport, and structural properties of hydrophobic deep eutectic solvents composed of tetraalkylammonium chloride and decanoic acid

Salehi

Celebi

Vlugt

et al. 2021

The Journal of Chemical Physics

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With the emergence of hydrophobic deep eutectic solvents (DESs), the scope of applications of DESs has been expanded to include situations in which miscibility with water is undesirable. Whereas most studies have focused on the applications of hydrophobic DESs from a practical standpoint, few theoretical works exist that investigate the structural and thermodynamic properties at the nanoscale. In this study, Molecular Dynamics (MD) simulations have been performed to model DESs composed of tetraalkylammonium chloride hydrogen bond acceptor and decanoic acid hydrogen bond donor (HBD) at a molar ratio of 1:2, with three different cation chain lengths (4, 7, and 8). After fine-tuning force field parameters, densities, viscosities, self-diffusivities, and ionic conductivities of the DESs were computed over a wide temperature range. The liquid structure was examined using radial distribution functions (RDFs) and hydrogen bond analysis. The MD simulations reproduced the experimental density and viscosity data from the literature reasonably well and were used to predict diffusivities and ionic conductivities, for which experimental data are scarce or unavailable. It was found that although an increase in the cation chain length considerably affected the density and transport properties of the DESs (i.e., yielding smaller densities and slower dynamics), no significant influence was observed on the RDFs and the hydrogen bonds. The self-diffusivities showed the following order for the mobility of the various components: HBD > anion > cation. Strong hydrogen bonds between the hydroxyl and carbonyl groups of decanoic acid and between the hydroxyl group of decanoic acid and chloride were observed to dominate the intermolecular interactions.

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“…108 Therefore, in the case of extrapolation to lower temperatures, other functional forms, e.g., Mauro-Yue-Ellison-Gupta-Allan (MYEGA) model, may be preferable. 108,109…”

Section: (265 Cp) Possibly Due Tomentioning

confidence: 99%

Thermodynamic, transport, and structural properties of hydrophobic deep eutectic solvents composed of tetraalkylammonium chloride and decanoic acid

Salehi

Celebi

Vlugt

et al. 2021

The Journal of Chemical Physics

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“…This finding is interesting in light of the viscosity models discussed in the literature, many of which are reported to be applicable to ionic liquids. [17][18][19][20][21][22][23][25][26][27][28][29][30][31][32][33] Indeed, the debate mentioned above is resolved insofar as different approaches to model the viscosity of ionic liquids seem to be not only justified, but necessary. The two major contributions to ionic liquid viscosity are also important from a practical point of view.…”

Section: Discussionmentioning

confidence: 99%

“…A wide variety of models with considerable conceptual overlap have been developed to describe viscous flow of ionic liquids. [17][18][19][20][21][22][23][24][25][26][27][28][29][30][31][32][33] Some models aim to further our understanding of the underlying physics from a basic scientific viewpoint with often limited predictive value. Other models aim to provide predictive tools -which are numerically accurate but often without physical basis -for engineering purposes.…”

Section: Introductionmentioning

confidence: 99%

Pressing matter: why are ionic liquids so viscous?

et al. 2022

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“…In the case of ILs the sampling of the phase space for obtaining meaningful thermodynamics averages is a challenge per se. ILs are extremely viscous 60 due to strong electrostatic forces between the molecular components, and collecting data with MD can prove frustrating. An idea of the sluggish motion of the centers of mass of molecular ions can be had by looking at Figure 3 that contains, for the sake of providing an example, data extracted from a simulation done with classical MD on a traditional IL.…”

Section: Methods: State-of-the-artmentioning

confidence: 99%

Perspectives in the Computational Modeling of New Generation, Biocompatible Ionic Liquids

Bodo

2022

J. Phys. Chem. B

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In this Perspective, I review the current state of computational simulations on ionic liquids with an emphasis on the recent biocompatible variants. These materials are used here as an example of relatively complex systems that highlights the limits of some of the approaches commonly used to study their structure and dynamics. The source of these limits consists of the coexistence of nontrivial electrostatic, many-body quantum effects, strong hydrogen bonds, and chemical processes affecting the mutual protonation state of the constituent molecular ions. I also provide examples on how it is possible to overcome these problems using suitable simulation paradigms and recently improved techniques that, I expect, will be gradually introduced in the state-of-the-art of computational simulations of ionic liquids.

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Viscosity models for ionic liquids and their mixtures

Abstract: Review of principles and limitations of viscosity models for ionic liquids and their mixtures focusing on the use of inappropriate mixing rules for molten salts.

Cited by 40 publications

References 134 publications

Thermodynamic, transport, and structural properties of hydrophobic deep eutectic solvents composed of tetraalkylammonium chloride and decanoic acid

Thermodynamic, transport, and structural properties of hydrophobic deep eutectic solvents composed of tetraalkylammonium chloride and decanoic acid

Pressing matter: why are ionic liquids so viscous?

Perspectives in the Computational Modeling of New Generation, Biocompatible Ionic Liquids

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