A group contribution method to predict the thermal conductivity λ(T,P) of ionic liquids

Lazzús, Juan A.

doi:10.1016/j.fluid.2015.07.015

Cited by 36 publications

(25 citation statements)

References 27 publications

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“…These models include predictive quantitative structure–activity relationship (QSAR) models, molecular docking, structure–activity relationship (SAR) systems, read‐across models, physiology‐based pharmacokinetic models, and quantitative toxicity–toxicity relationship (QTTR) models . In addition to toxicity predictions, these models have been successful in forecasting various physicochemical properties of ILs, such as melting points, surface tensions, infinite dilution activity coefficients, viscosities, conductivities, solubilities, glass transition temperatures, and decomposition temperatures …”

Section: Computational Prediction Of the Toxicity Of Ionic Liquidsmentioning

confidence: 99%

“…These models include predictive quantitative structure-activity relationship (QSAR) models, [42][43][44][45] molecular docking, [46] structure-activity relationship (SAR) systems, [47] read-across models, [48][49][50] physiology-based pharmacokinetic models, [51,52] and quantitative toxicity-toxicity relationship (QTTR) models. [53] In addition to toxicity predictions, these models have been successful in forecasting various physicochemical properties of ILs, such as melting points, [54,55] surface tensions, [56,57] infinite dilution activity coefficients, [58][59][60] viscosities, [61,62] conductivities, [63,64] solubilities, [65,66] glass transition temperatures, [64] and decomposition temperatures. [67] Determining the relationship between toxicity and structural features is one of the most basic processes of a model and this is made possible through computational chemistry.…”

Section: Computational Prediction Of the Toxicity Of Ionic Liquidsmentioning

confidence: 99%

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An Overview on the Toxicological Properties of Ionic Liquids toward Microorganisms

Sivapragasam

Moniruzzaman

Goto

2020

Biotechnology Journal

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Ionic liquids (ILs), a class of materials with unique physicochemical properties, have been used extensively in the fields of chemical engineering, biotechnology, material sciences, pharmaceutics, and many others. Because ILs are very polar by nature, they can migrate into the environment with the possibility of inclusion in the food chain and bioaccumulation in living organisms. However, the chemical natures of ILs are not quintessentially biocompatible. Therefore, the practical uses of ILs must be preceded by suitable toxicological assessments. Among different methods, the use of microorganisms to evaluate IL toxicity provides many advantages including short generation time, rapid growth, and environmental and industrial relevance. This article reviews the recent research progress on the toxicological properties of ILs toward microorganisms and highlights the computational prediction of various toxicity models.

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Section: Computational Prediction Of the Toxicity Of Ionic Liquidsmentioning

confidence: 99%

Section: Computational Prediction Of the Toxicity Of Ionic Liquidsmentioning

confidence: 99%

An Overview on the Toxicological Properties of Ionic Liquids toward Microorganisms

Sivapragasam

Moniruzzaman

Goto

2020

Biotechnology Journal

View full text Add to dashboard Cite

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“…To overcome this problem, several researchers are developing predictive tools to model structure-property relationships in ionic liquids which allow the physical and chemical properties to be estimated without the need for expensive and time-consuming synthesis and characterization. For example, ionic liquid properties such as melting point [32], decomposition temperature [33], density [34], heat capacity [35], viscosity [36], surface tension [37], and thermal conductivity [38] can be estimated using group contribution models with relatively high degrees of accuracy.…”

Section: Introductionmentioning

confidence: 99%

Ionic Liquids in Space Technology – Current and Future Trends

Nancarrow

Mohammed

2017

ChemBioEng Reviews

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The space technology industry has been at the forefront of technological innovation since the late 1950s. In recent years, ionic liquids (ILs) have gained increasing attention in a wide range of space‐related applications, due to their advantageous properties such as non‐volatility and wide liquid temperature range. In particular, the ability to design ILs with optimal physical and chemical properties for a given application has allowed them to be employed in a wide range of studies. In this review paper, an overview of ionic liquids and their properties in the context of space technology applications is given. Recent studies into the use of ionic liquids in space propulsion, space lubrication, thermal control, composite materials, space telescopes, and life support systems are reviewed and discussed. Furthermore, where applicable, the potential future trends for ILs in space applications are highlighted.

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“…Considerable attention has been given in recent years towards developing mathematical expressions for estimating the physical properties and solubilising characteristics of IL solvents based on both group contribution methods and quantitative structure-property relationships. To date group contribution methods have been developed for predicting infinite dilution activity coefficients and gas-liquid partition coefficients of solutes dissolved in ILs, [1][2][3] for predicting enthalpies of solvation of organic solutes dissolved in ILs, [4] and for estimating viscosities, [5,6] thermal conductivities [7,8] isobaric heat capacities, [9][10][11] refractive indices, [12] static dielectric constants, [13] surface tensions, [14] densities, [15] and Daphnia magna water flea toxicities [16] of ILs at both 298 K and as a function of temperature.…”

Section: Introductionmentioning

confidence: 99%

Abraham model ion-specific equation coefficients for the 1-butyl-2,3-dimethyimidazolium and 4-cyano-1-butylpyridinium cations calculated from measured gas-to-liquid partition coefficient data

Jiang

Cheeran

et al. 2016

Physics and Chemistry of Liquids

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2016): Abraham model ion-specific equation coefficients for the 1-butyl-2,3-dimethyimidazolium and 4-cyano-1-butylpyridinium cations calculated from measured gas-to-liquid partition coefficient data, Physics and Chemistry of Liquids, ABSTRACT Partition coefficient and gas solubility data have been assembled from the published chemical and engineering literature for solutes dissolved in anhydrous 1-butyl-3-methylimidazolium dicyanamide, 1-butyl-2,3-dimethylimidazolium bis(trifluoromethylsulfonyl)imide, and 4-cyano-1-butylpyrridinium bis(trifluoromethylsulfonyl)imide. More than 60 experimental data points were gathered for each IL solvent. The compiled experimental data were used to derive Abraham model correlations for describing the solute transfer properties into the three anhydrous IL solvents from both the gas phase and water. The derived mathematical correlations described the observed solute transfer properties, expressed as the logarithm of the water-to-IL partition coefficient and logarithm of the gas-to-IL solvent partition coefficient, to within standard deviations of 0.125 log units (or less). Abraham model ion-specific equation coefficients are also calculated for the 1-butyl-2,3-dimethylimidazolium and 4-cyano-1-butylpyridinium cations. ARTICLE HISTORY

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A group contribution method to predict the thermal conductivity λ(T,P) of ionic liquids

Cited by 36 publications

References 27 publications

An Overview on the Toxicological Properties of Ionic Liquids toward Microorganisms

An Overview on the Toxicological Properties of Ionic Liquids toward Microorganisms

Ionic Liquids in Space Technology – Current and Future Trends

Abraham model ion-specific equation coefficients for the 1-butyl-2,3-dimethyimidazolium and 4-cyano-1-butylpyridinium cations calculated from measured gas-to-liquid partition coefficient data

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