Electrical conductivity of ammonium and phosphonium based deep eutectic solvents: Measurements and artificial intelligence-based prediction

Bagh, Fatemeh Saadat Ghareh; Shahbaz, Kaveh; Mjalli, Farouq S.; AlNashef, Inas M.; Hashim, Mohd Ali

doi:10.1016/j.fluid.2013.07.012

Cited by 77 publications

(65 citation statements)

References 38 publications

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“…On the other hand, the conductivities reported by Bagh et al [41] agree a little better with our results.…”

Section: Thermophysical Propertiessupporting

confidence: 88%

“…Furthermore, there are properties that provide information about the molecular behavior of this solvent when interacting with other substances which might be in the medium that are also of great importance in order to explore and understand its molecular behaviour and make available new and useful applications [31,32]. In the literature, several papers reporting thermophysical properties of pure glyceline [33][34][35][36][37][38][39][40][41][42][43][44] and its mixtures with water [16,[42][43][44][45][46] or other NADESs [47,48]…”

Section: Introductionmentioning

confidence: 99%

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The NADES glyceline as a potential Green Solvent: A comprehensive study of its thermophysical properties and effect of water inclusion

Lapeña

Lomba

Artal

et al. 2019

The Journal of Chemical Thermodynamics

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In this paper, two Natural Deep Eutectic Solvents, glyceline (Gly) and glyceline-water (GlyW), containing choline chloride as acceptor H-bond compound and glycerol as donor H-bond group are studied. For glyceline the mole relation is 1 (choline chloride): 2 (glycerol) and for glyceline-water the mole relation is 1 (choline chloride) : 1.99 (glycerol) : 1.02 water. The ternary NADES has been synthetized and characterized chemically by NMR techniques for this work. Several thermophysical properties in a wide range of temperature (278.15-338.15) K and at atmospheric pressure (0.1 MPa) have been measured for both compounds: density, , speed of sound, , refractive index, , surface tension, , isobaric molar heat capacity, , , kinematic viscosity, , and electric conductivity,. Furthermore, some related properties have been also calculated: isobaric expansibility, , isentropic compressibility, , molar refraction, , entropy and enthalpy of surface formationper unit surface area (Δ and Δ), and dynamic viscosity, , and viscous flow and electrical conductivity activation energies. The results have been discussed in terms of the effect of temperature and the inclusion of water. We conclude that the compound containing water into the structurehas a higher molar volume and a higher fluidity. The binary NADES (Gly) is a more structured liquid than ternary one (GlyW).

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“…On the other hand, the conductivities reported by Bagh et al [41] agree a little better with our results.…”

Section: Thermophysical Propertiessupporting

confidence: 88%

Section: Introductionmentioning

confidence: 99%

The NADES glyceline as a potential Green Solvent: A comprehensive study of its thermophysical properties and effect of water inclusion

Lapeña

Lomba

Artal

et al. 2019

The Journal of Chemical Thermodynamics

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“…Bagh et al used a similar feed-forward backpropagation neural network to predict the electrical conductivity of DES on the basis of temperature and molar composition. [105] The predicted values showed good correlation witht he experimental resultsw ith ar egression coefficient of 0.9988. Adeyemi et al used both feed-forward backpropagation neuraln etworks and bagging neural networks to predictt he density and conductivity of multiple amine-based DES systems.…”

Section: Machine-learning Methodsmentioning

confidence: 57%

“…Bagh et al. used a similar feed‐forward backpropagation neural network to predict the electrical conductivity of DES on the basis of temperature and molar composition . The predicted values showed good correlation with the experimental results with a regression coefficient of 0.9988.…”

Section: Modeling the Properties Of Nadesmentioning

confidence: 99%

Modeling the Physicochemical Properties of Natural Deep Eutectic Solvents

et al. 2020

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Natural deep eutectic solvents (NADES) are mixtures of naturally derived compounds with a significantly decreased melting point owing to specific interactions among the constituents. NADES have benign properties (low volatility, flammability, toxicity, cost) and tailorable physicochemical properties (by altering the type and molar ratio of constituents); hence, they are often considered to be a green alternative to common organic solvents. Modeling the relation between their composition and properties is crucial though, both for understanding and predicting their behavior. Several efforts have been made to this end. This Review aims at structuring the present knowledge as an outline for future research. First, the key properties of NADES are reviewed and related to their structure on the basis of the available experimental data. Second, available modeling methods applicable to NADES are reviewed. At the molecular level, DFT and molecular dynamics allow density differences and vibrational spectra to be interpreted, and interaction energies to be computed. Additionally, properties at the level of the bulk medium can be explained and predicted by semi‐empirical methods based on ab initio methods (COSMO‐RS) and equation of state models (PC‐SAFT). Finally, methods based on large datasets are discussed: models based on group‐contribution methods and machine learning. A combination of bulk‐medium and dataset modeling allows qualitative prediction and interpretation of phase equilibria properties on the one hand, and quantitative prediction of melting point, density, viscosity, surface tension, and refractive index on the other. Multiscale modeling, combining molecular and macroscale methods, is expected to strongly enhance the predictability of NADES properties and their interaction with solutes, and thus yield truly tailorable solvents to accommodate (bio)chemical reactions.

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“…Investigations can be conducted not only by employing an already-known or famous DES in particular, but also by designing specific-task DESs based on available materials to be suited for the desired application in nanotechnology. Tables Table 1 Some physicochemical properties for different types of DESs Table 2 Conductivity of some DESs, ILs and organic solvents Table 3 Comparison between the solubility (in ppm) of some MOs in three ChCl based DESs and in two aqueous solutions of sodium chloride and hydrochloric acid at 50 °C after two days Table 4 Solubility of sodium chloride in different DESs at 60 °C Table 5 DESs used so far in nanotechnology and their main roles Table 6 Examples of the use of DESs as efficient dispersants Table 7 Chemical and physicochemical nanomaterials production by the means of DESs as reaction media Table 8 DES-based electrolytes for nanoparticles electrodeposition Inset of (b) is the corresponding magnified SEM picture Figure 6 Schematic illustration of the synthetic procedure for the core-shell structured Ni-P nanoparticles [7,17,24,26,27,105] Cooling down to room temperature then centrifuging the precipitate accompanied by washing with deionized water and [74] methanol, and drying under vacuum …”

Section: Applications Of Nanosized Dessmentioning

confidence: 99%