Aqueous solutions of [EMIM] 1,1,2,2-tetrafluoroethanesulfonate and [EMIM] trifluoromethanesulfonate: A thermodynamic study

Vataščin, Erika; Dohnal, Vladimı́r

doi:10.1016/j.jct.2017.12.019

Cited by 14 publications

(4 citation statements)

References 28 publications

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“…As a basis for testing and extending the selected GCM models, an Excel database of IL melting point data was compiled (see Supplementary Materials ) from a variety of literature sources, including the NIST ILThermo database [ 61 ], a physicochemical properties reference book for ILs [ 62 ], and individual journal papers [ 14 , 45 , 51 , 63 , 64 , 65 , 66 , 67 , 68 , 69 , 70 , 71 , 72 , 73 , 74 , 75 , 76 , 77 , 78 , 79 , 80 , 81 , 82 , 83 , 84 , 85 , 86 , 87 , 88 , 89 , 90 , 91 , 92 , 93 , 94 , 95 , 96 , 97 , 98 , 99 , 100 , 101 , 102 , 103 , 104 , 105 , 106 , 107 , 108 ,…”

Section: Methodsmentioning

confidence: 99%

Group Contribution Estimation of Ionic Liquid Melting Points: Critical Evaluation and Refinement of Existing Models

et al. 2021

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While several group contribution method (GCM) models have been developed in recent years for the prediction of ionic liquid (IL) properties, some challenges exist in their effective application. Firstly, the models have been developed and tested based on different datasets; therefore, direct comparison based on reported statistical measures is not reliable. Secondly, many of the existing models are limited in the range of ILs for which they can be used due to the lack of functional group parameters. In this paper, we examine two of the most diverse GCMs for the estimation of IL melting point; a key property in the selection and design of ILs for materials and energy applications. A comprehensive database consisting of over 1300 data points for 933 unique ILs, has been compiled and used to critically evaluate the two GCMs. One of the GCMs has been refined by introducing new functional groups and reparametrized to give improved performance for melting point estimation over a wider range of ILs. This work will aid in the targeted design of ILs for materials and energy applications.

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Section: Methodsmentioning

confidence: 99%

Group Contribution Estimation of Ionic Liquid Melting Points: Critical Evaluation and Refinement of Existing Models

et al. 2021

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“…Details of the experimental equipment and procedure have been described by us previously. 21 The standard uncertainty of the sample composition was estimated to be u(x w ) = 1 × 10 −4 and that of the freezing temperature measurements to be u(T) = 0.1 K. 2 together with parameters of the Redlich−Kister polynomial providing their adequate fit. Figure 1 shows the comparison of our results with the reference data originated from complete pTxy measurements using a recirculation VLE still, as carried out in National Physical Laboratory (Teddington, UK).…”

Section: Methodsmentioning

confidence: 99%

Phase Equilibria in Binary Mixtures of Water with Triglyme and Tetraglyme: Experimental Determination and Thermodynamic Modeling

Kolín

Dohnal

2020

J. Chem. Eng. Data

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Because of their many favorable properties and specifically balanced amphiphilic nature, glymes (oligomeric ethylene glycol diethers) are of great technological and theoretical interest. This study focuses on the phase equilibria and energetics of aqueous solutions of two important members of the glyme series, triglyme (triethylene glycol dimethyl ether) and tetraglyme (tetraethylene glycol dimethyl ether). For these systems, we carried out accurate measurements of water activity at two temperatures (298.15 and 313.15 or 318.15 K) in the whole composition range, boiling temperatures at three pressures (50, 70, and 90 kPa), and freezing temperatures in the water-rich region. The melting temperature and melting enthalpy of the neat glymes were also determined. We correlated our water activity data simultaneously with some related thermal data from the literature using an extended SSF-type excess Gibbs energy (G E ) model. The established model descriptions provided not only particularly good fit of the underlying data but, as proven by due comparisons to other results from both the literature and this work, showed a superior performance, extrapolating very well to both higher and lower temperatures. The high-fidelity global modeling also enabled us to present a clear picture of the energetics of the two aqueous glymes. At near-ambient temperatures, both systems exhibit nonmonotonous activity coefficient courses with composition, large exothermic effects, and remarkably deep drops of the entropy accompanying the mixing, their positive G E being entropy-driven. On increasing the temperature, the former features gradually decline while G E keeps about the same magnitude and becomes enthalpy-driven. Although both systems show a great tendency to phase splitting above the normal boiling temperature of water, our model calculations predicted the lower critical solution temperature behavior only for the aqueous solution of triglyme. The observed pattern of the energetic behavior has been well elucidated in terms of competitive water−water and water−ether H-bonding.

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“…Details of the experimental apparatus and procedure have already been described. 3 The standard uncertainty of the freezing temperature and composition is estimated to be u(T) = 0.1 K and u(x w ) = 5 × 10 −4 , respectively.…”

Section: Phase Transitionmentioning

confidence: 99%

“…NRTL model has been widely proved to perform adequately for the purpose in our previous studies. [1][2][3][4][5][6]8 Bearing in mind that the selection of accurate data and rational fitting strategy are also important prerequisites for establishing a globally performing model, the procedure we adopted for the evaluation of adjustable parameters was as follows. For the (water + [BMPYR][OTF]) system, the VLE and H E data measured in this work were simultaneously correlated using the weighted least-squares method, the objective function minimalized being…”

Section: Phase Equilibria and Thermalmentioning

confidence: 99%

Phase Equilibria, Thermodynamic Behavior, and Transport Properties of Aqueous Solutions of [BMPYR] Trifluoromethanesulfonate and [BMPYR] Tricyanomethanide

Havlová

Dohnal

2022

J. Chem. Eng. Data

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In this work, continuing our systematic studies on mixtures of 1-ethyl-3-methylimidazolium- or 1-butyl-1-methylpyrrolidinium (BMPYR)-based ionic liquids (ILs) with water, we thoroughly examine the thermodynamic and transport behavior of binary aqueous systems of two BMPYR-based ILs containing trifluoromethanesulfonate (OTF) and tricyanomethanide (TCM) as counterions. We performed accurate measurements of the phase equilibria, mixing enthalpy, density, viscosity, and electrical conductivity for these mixtures. The condensed phase equilibria were determined by employing dynamic measurements of freezing or cloud point temperatures and static solubility measurements for the mixtures, as well as DSC measurements on the neat ILs. The mixing enthalpy of [BMPYR][OTF] with water was determined at high IL dilutions and four temperatures in the range T = (288.15–318.15) K. Measurements of other properties were performed over the entire composition range (apart from the narrow miscibility gap in the dilute [BMPYR][TCM] region). The vapor–liquid equilibrium was determined by measuring water activity at seven equidistant temperatures in the range T = (288.15–318.15) K. The activity data were simultaneously correlated with those on either excess enthalpy (for [BMPYR][OTF]) or mutual liquid–liquid solubilities (for [BMPYR][TCM]) using an extended nonrandom two-liquid equation. This thermodynamic description of the systems was shown to be of outstanding global performance and allowed us to gain a deeper insight into their energetics. Density, viscosity, and conductivity for the mixtures, as well as of neat ILs, were measured at 10 temperatures covering the range T = (288.15–333.15) K and were adequately represented by suitable empirical relations. A consistent molecular-level interpretation of various facets of the observed behavior is presented in terms of an interplay of anion–water and water–water H-bonding, cation hydrophobic hydration, and ion pairing. Due comparison of new data with those available in the literature enabled us to discriminate their quality and identify some of the latter as incorrect.

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Aqueous solutions of [EMIM] 1,1,2,2-tetrafluoroethanesulfonate and [EMIM] trifluoromethanesulfonate: A thermodynamic study

Cited by 14 publications

References 28 publications

Group Contribution Estimation of Ionic Liquid Melting Points: Critical Evaluation and Refinement of Existing Models

Group Contribution Estimation of Ionic Liquid Melting Points: Critical Evaluation and Refinement of Existing Models

Phase Equilibria in Binary Mixtures of Water with Triglyme and Tetraglyme: Experimental Determination and Thermodynamic Modeling

Phase Equilibria, Thermodynamic Behavior, and Transport Properties of Aqueous Solutions of [BMPYR] Trifluoromethanesulfonate and [BMPYR] Tricyanomethanide

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