Ionic liquids (ILs) offer a wide range of promising applications because of their much enhanced properties. However, further development of such materials depends on the fundamental understanding of their hierarchical structures and behaviors, which requires multiscale strategies to provide coupling among various length scales. In this review, we first introduce the structures and properties of these typical ILs. Then, we introduce the multiscale modeling methods that have been applied to the ILs, covering from molecular scale (QM/MM), to mesoscale (CG, DPD), to macroscale (CFD for unit scale and thermodynamics COSMO-RS model and environmental assessment GD method for process scale). In the following section, we discuss in some detail their applications to the four scales of ILs, including molecular scale structures, mesoscale aggregates and dynamics, and unit scale reactor design and process design and optimization of typical IL applications. Finally, we address the concluding remarks of multiscale strat...

Multiscale Studies on Ionic Liquids

Ionic liquids (ILs) and deep eutectic solvents (DESs) have been suggested as eco-friendly alternatives to organic solvents. A trace amount of water is often unavoidable as impurity, and water is also added on purpose to reduce their problematically high viscosity and lower their high price. Understanding the distinct effects of water on the properties of ILs/DESs is highly important. In this review, we collect published experimental and theoretical results for IL/DES–H2O systems at varied water concentrations and analyze them. Results from mechanistic studies, thermodynamic modelling and advanced experiments are collected and critically discussed. Six commonly studied IL/DES–H2O systems were selected to map experimental observations onto microscopic results obtained in mechanistic studies. A great variety of distinct contours of the excess properties can be observed over the entire compositional range, indicating that the properties of IL/DES–H2O systems are highly unpredictable. Mechanistic studies clearly demonstrate that the added H2O rapidly changes the heterogeneous 3D structures of pure ILs/DESs, leading to very different properties and behaviour. There are similarities between aqueous electrolytes and IL/DES solutions but the bulky and asymmetric organic cations in ILs/DESs do not conform to the standard salt dissolution and hydration concepts. Thermodynamic modelling previously assumes ILs/DESs to be either a neutral ion-pair or completely dissociated ions, neglecting specific ion hydration effects. A new conceptual framework is suggested for thermodynamic modelling of IL/DES–H2O binary systems to enable new technologies for their practical applications.

/pdf/the-peculiar-effect-of-water-on-ionic-liquids-and-deep-2hscgp3hx0.pdf

The peculiar effect of water on ionic liquids and deep eutectic solvents

A complete review of the published data on the mixing enthalpies of mixtures containing ionic liquids, measured directly using calorimetric techniques, is presented in this paper. The field of ionic liquids is very active and a number of research groups in the world are dealing with different applications of these fluids in the fields of chemistry, chemical engineering, energy, gas storage and separation or materials science. In all these fields, the knowledge of the energetics of mixing is capital both to understand the interactions between these fluids and the different substrates and also to establish the energy and environmental cost of possible applications. Due to the relative novelty of the field, the published data is sometimes controversial and recent reviews are fragmentary and do not represent a set of reliable data. This fact can be attributed to different reasons: (i) difficulties in controlling the purity and stability of the ionic liquid samples; (ii) availability of accurate experimental t...

Mixing Enthalpy for Binary Mixtures Containing Ionic Liquids

Mixtures of ionic liquids (ILs) and molecular amines have been suggested for CO2 capture applications. The basic idea is to replace water, which volatilizes in the amine regeneration step and increases the parasitic energy load, with a nonvolatile ionic liquid solvent. To fully understand the thermodynamics of these systems, here experimental excess enthalpies for binary mixtures of monoethanolamine (MEA) and two ILs: 1-hexyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide, [hmim][NTf2], and 1-(2-hydroxyethyl)-3-methylimidazolium bis(trifluoromethylsulfonyl)imide, [OHemim][NTf2], were obtained by calorimetry, using a Setaram C80 calorimeter, over the whole range of compositions at 313.15 K. Since it is the temperature derivative of the Gibbs energy, enthalpy is a sensitive measure of intermolecular interactions. MEA + [hmim][NTf2] is endothermic and MEA + [OHemim][NTf2] is exothermic. The reliability of COSMO-RS to predict the excess enthalpy of the (MEA+IL) systems was tested based on the implement...

Excess Enthalpy of Monoethanolamine + Ionic Liquid Mixtures: How Good are COSMO-RS Predictions?

A complete review of the literature data on the speed of sound and ultrasound absorption in pure ionic liquids (ILs) is presented. Apart of the analysis of data published to date, the significance of the speed of sound in ILs is regarded. An analysis of experimental methods described in the literature to determine the speed of sound in ILs as a function of temperature and pressure is reported, and the relevance of ultrasound absorption in acoustic investigations is discussed. Careful attention was paid to highlight possible artifacts, and side phenomena related to the absorption and relaxation present in such measurements. Then, an overview of existing data is depicted to describe the temperature and pressure dependences on the speed of sound in ILs, as well as the impact of impurities in ILs on this property. A relation between ions structure and speeds of sound is presented by highlighting existing correlation and evaluative methods described in the literature. Importantly, a critical analysis of speeds of sound in ILs vs those in classical molecular solvents is presented to compare these two classes of compounds. The last part presents the importance of acoustic investigations for chemical engineering design and possible industrial applications of ILs.

/pdf/speed-of-sound-and-ultrasound-absorption-in-ionic-liquids-2xvvlcvu3k.pdf

Speed of Sound and Ultrasound Absorption in Ionic Liquids.

Thermodynamic properties of binary mixtures of the ionic liquid [emim][BF4] with acetone and dimethylsulphoxide

Densities, ρ123, and speeds of sound, u123, of 1-ethyl-3-methylimidazolium tetrafluoroborate (1) + 2-methylaniline (2) + pyridine or α-, β-, or γ-picoline (3) ternary mixtures have been measured over the entire range of composition at 293.15 K, 298.15 K, 303.15 K, and 308.15 K using density and speed of sound analyzer (Anton Paar DSA 5000). The heat capacity, Cp, of pure liquids pyridine and α-, β-, and γ-picoline have also been measured at 293.15 K, 298.15 K, 303.15 K, and 308.15 K using differential scanning calorimeter. The measured data have been employed to determine excess molar volumes, V123E and excess isentropic compressibilities,(κSE)123. The V123E and(κSE)123 data have been fitted to Redlich–Kister equation to calculate ternary adjustable parameters and standard deviations. The thermodynamic properties of the ternary mixtures have been analyzed in terms of Graph (which deals with the topology of the constituent of mixtures) and Prigogine-Flory-Patterson (PFP) theories. It has been observed that...

Thermodynamic Properties of Ternary Mixtures Containing Ionic Liquid and Organic Liquids: Excess Molar Volume and Excess Isentropic Compressibility

Excess molar enthalpies of ternary mixtures containing 1-ethyl-3-methylimidazolium tetrafluoroborate and organic solvents

The densities, ρ, speed of sound, u, heat capacities, Cp of pure 1-ethyl-3-methylimidazolium tetrafluoroborate, 1-methyl pyrrolidin-2-one, pyrrolidin-2-one, pyridine and ternary mixtures of 1-ethyl-3-methylimidazolium tetrafluoroborate (1) + 1-methyl pyrrolidin-2-one or pyrrolidin-2-one (2) + pyridine (3) and their binary mixtures of 1-methyl pyrrolidin-2-one or pyrrolidin-2-one (2) + pyridine (3) have been measured as a function of composition at (293.15, 298.15, 303.15, and 308.15) K and atmospheric pressure. The observed densities and speeds of sound data have been employed to determine excess molar volumes, VE and excess isentropic compressibilities, κSE of the investigated mixtures. The observed thermodynamic properties of the binary as well as ternary mixtures have been calculated by utilizing the topology of the constituents of mixtures (graph theory). It has been observed that graph theory successfully describes well the VE and κSE data of the studied binary and ternary ionic liquid mixtures.

Thermodynamic Properties of Ternary Mixtures Containing Ionic Liquids and Organic Solvents

Topological investigations of thermodynamic properties of ionic liquid mixtures: Excess molar volumes and excess isentropic compressibilities

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