Theoretical Description of Ionic Liquids

Bodo, Enrico; Migliorati, Valentina

doi:10.1007/978-3-319-01698-6_5

Cited by 5 publications

(4 citation statements)

References 90 publications

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“…Ionic liquids (IL) consist of a cation and an anion, have melting points below 100 °C and low vapor pressures, and are in a liquidlike state at 25 °C . Recently, ionic liquids have caught the attention of the scientific community because changes in the structure and type of ion permit the design of compounds with precise physicochemical properties for a wide range of applications, ranging from sensors to medicine. , There are many databases reporting limited properties of ionic liquids. − It also has been shown that ionic liquids can be used in chemical reactions as catalysts. , …”

Section: Introductionmentioning

confidence: 99%

Solvation Thermodynamic Properties of Hydrogen Sulfide in [C₄mim][PF₆], [C₄mim][BF₄], and [C₄mim][Cl] Ionic Liquids, Determined by Molecular Simulations

et al. 2015

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Removal of hydrogen sulfide (H2S) and acid gases from natural gas is accomplished by absorption processes using a solvent. The gas solubility in a liquid can be used to measure the degree of removal of the gas and is quantified by the Henry's constant, the free energy of solvation at infinite dilution, or the excess chemical potential. In this work, Henry's constants and thermodynamic properties of solvation of H2S were calculated in three ionic liquids: [C4mim][PF6], [C4mim][BF4], and [C4mim][Cl] ([C4mim], 1-butyl-3-methyl imidazolium). The first step in this work was the evaluation of the force fields for the gas and condensed phases in order to obtain accurate values for the excess chemical potential for H2S on each ionic liquid using free energy perturbation techniques. In the H2S-[C4mim][PF6] and H2S-[C4mim][BF4] systems, the results obtained by molecular simulation agree with the experimental values reported in the literature. However, the solvation free energy calculated for the H2S-[C4mim][Cl] system can be considered predictive because of the lack of experimental data at the simulated conditions. Based on these results, the best solvent for removing H2S is [C4mim][Cl] because it has the highest affinity for this species (lowest value of the Henry's constant). Also, solvation thermodynamic properties such as enthalpy and entropy were calculated in order to evaluate their contribution to the free energy of solvation.

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Section: Introductionmentioning

confidence: 99%

Solvation Thermodynamic Properties of Hydrogen Sulfide in [C₄mim][PF₆], [C₄mim][BF₄], and [C₄mim][Cl] Ionic Liquids, Determined by Molecular Simulations

et al. 2015

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“…Despite its computational shortcomings in larger simulated systems, molecular dynamics simulations are still an effective tool for revealing the microstructure of ionic liquids and characterizing complex chemical reactions. The simulation method based on empirical potential energy function is applied in the research process of material structure and dynamic properties [6].…”

Section: Introductionmentioning

confidence: 99%

Potential Risk Assessment of Ionic Liquids Based on Molecular Dynamics Simulation

Zhuang

Zhu

2023

Preprint

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A liquid composed of ions at or near room temperature is an ionic liquid. In recent years, ionic liquids have attracted extensive attention in academic research and industrial applications. In this paper, the toxicity of ionic liquid was analyzed qualitatively, and the effects of main chain groups and the characteristics of anions and cations on the toxicity of ionic liquids were studied. The factors affecting the toxicity of actual ionic liquids have been proved to be auxiliary groups/cationic groups by a large number of experiments. The system research through molecular dynamics simulation shows that after the addition of ionic liquid, the PVDF matrix will gradually form a non-uniform polymer region. During this process, the hydrogen bonds of the PVDF matrix will be destroyed. The greater the degree, the faster the movement. In this paper, a risk assessment system for ionic solutions was established, and the mechanism of action of different types of ionic liquids on cellulose was obtained through extensive molecular dynamics simulations. In addition, the effect mechanism of cationic saturation on cellulose dissolution in ionic liquid was analyzed qualitatively. The model is proved to be effective through simulation experiments, and can predict the dissolution mechanism and toxicity of imidazolium-based ionic liquids, thus providing data reference for the synthesis and design of green non-toxic ionic liquids. The research designed in this work will provide data support for the development of green new ionic liquids. In this paper, an effective risk assessment mechanism is constructed by combining molecular dynamics simulations to study ionic liquids.

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“…ILs have a structure composed of an organic cation and a polyatomic organic or inorganic anion. Their unique physicochemical properties, such as very high flash point, negligible vapor pressure, high thermal stability, and ability to adjust properties, have led them to an increase in interest for different applications. − ILs play an active role in the process of partitioning metal ions, with exchange of a metal complex for an ionic or cationic constituent of the IL, which represent an important mode of ionic transfer . ILs could be used to extract metal ions from an aqueous solution phase with relatively high efficiency in a short period of time .…”

Section: Introductionmentioning

confidence: 99%

Cobalt Extraction from Sulfate/Chloride Media with Trioctyl(alkyl)phosphonium Chloride Ionic Liquids

2020

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The application of phosphonium-based ionic liquids (ILs) on the selective extraction of cobalt is presented. The extraction mechanism is established, and different parameters of the process are evaluated. It has been found that it is possible to extract cobalt from aqueous solutions in sulfate media, with the addition of sodium chloride, using phosphonium ILs. The cobalt extraction was selective with respect to nickel and strongly dependent on the chloride concentration in the aqueous solution. The cobalt extraction is given by an anion exchange mechanism through an endothermic process. Cobalt extractions greater than 98% were obtained using the proposed methods. Cobalt stripping from the loaded IL phase using water was proved. Therefore, an alternative extraction process to traditional organic solvents is proposed. This alternative has additional advantages such as easy handling, lower costs in reagents and equipment, and risk reduction.

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Theoretical Description of Ionic Liquids

Cited by 5 publications

References 90 publications

Solvation Thermodynamic Properties of Hydrogen Sulfide in [C₄mim][PF₆], [C₄mim][BF₄], and [C₄mim][Cl] Ionic Liquids, Determined by Molecular Simulations

Solvation Thermodynamic Properties of Hydrogen Sulfide in [C₄mim][PF₆], [C₄mim][BF₄], and [C₄mim][Cl] Ionic Liquids, Determined by Molecular Simulations

Potential Risk Assessment of Ionic Liquids Based on Molecular Dynamics Simulation

Cobalt Extraction from Sulfate/Chloride Media with Trioctyl(alkyl)phosphonium Chloride Ionic Liquids

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Theoretical Description of Ionic Liquids

Cited by 5 publications

References 90 publications

Solvation Thermodynamic Properties of Hydrogen Sulfide in [C4mim][PF6], [C4mim][BF4], and [C4mim][Cl] Ionic Liquids, Determined by Molecular Simulations

Solvation Thermodynamic Properties of Hydrogen Sulfide in [C4mim][PF6], [C4mim][BF4], and [C4mim][Cl] Ionic Liquids, Determined by Molecular Simulations

Potential Risk Assessment of Ionic Liquids Based on Molecular Dynamics Simulation

Cobalt Extraction from Sulfate/Chloride Media with Trioctyl(alkyl)phosphonium Chloride Ionic Liquids

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Solvation Thermodynamic Properties of Hydrogen Sulfide in [C₄mim][PF₆], [C₄mim][BF₄], and [C₄mim][Cl] Ionic Liquids, Determined by Molecular Simulations

Solvation Thermodynamic Properties of Hydrogen Sulfide in [C₄mim][PF₆], [C₄mim][BF₄], and [C₄mim][Cl] Ionic Liquids, Determined by Molecular Simulations