Liquid–vapor equilibrium and critical parameters of the ionic liquid 1-butyl-3-methylimidazolium hexafluorophosphate from molecular dynamics simulations

Weiß, Volker

doi:10.1016/j.molliq.2015.06.049

Cited by 16 publications

(2 citation statements)

References 46 publications

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“…Moreover, significant disagreements take place even among the estimations obtained using the same methods, such as extrapolating the surface tensions to zero using the Guggenheim and Eötvös equations. As seen, while the values proposed by some sources ,− do not match the tendencies discussed here, others − are in partial agreement with them.…”

Section: Resultscontrasting

confidence: 38%

Implementation of CP-PC-SAFT and CS-SAFT-VR-Mie for Predicting the Thermodynamic Properties of C₁–C₃ Halocarbon Systems. II. Inter-Relation between Solubilities in Ionic Liquids, Their Pressure, Volume, and Temperature, and Critical Constants

Polishuk

Chiko

Cea-Klapp

et al. 2021

Ind. Eng. Chem. Res.

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This study demonstrates that in addition to association, polarity, and other interactions, phase equilibria of the ionic liquid (IL) systems are also influenced by the global phase diagram factors, namely, the differences between values of the pure compound critical points. As these differences increase, increasing thus the system asymmetry, the extent of phase splits also increases, and the molar solubilities correspondingly decrease. It is shown that the pressure dependence of the IL densities indicate the higher experimentally inaccessible T c and P c values, making their systems more asymmetric, which reduces the solvent capacities and vice versa. In addition to this, phase equilibria are also influenced by the critical constants of the solvents. Their higher T c and P c values typically increase the symmetry, and therefore, the solubilities. The CP-PC-SAFT equation of state rigorously obeys the T c and P c of solvents and accurately represents the densities of ILs under a wide range of conditions. Such features endow this model with a remarkable predictive potential even while neglecting the association and polar interactions. In most of the cases, CP-PC-SAFT with k 12 = 0 correctly estimates the differences between solubilities in the experimentally investigated systems comprising fluoro- and chloromethanes, ethanes, ethenes, propanes, and propenes with [C2mim][Ntf2], [C4mim][Ntf2], [C6mim][Ntf2], [C8mim][Ntf2], [C4mim][PF6], [C4mim][BF4], and [C8mim][BF4]. The quantitative accuracy of this model is usually reasonably good as well. Although SAFT-VR-Mie obeys the literature T c values of solutes, it overestimates their P c. In addition to this, it yields higher imaginary critical constants of the considered ILs than CP-PC-SAFT. These factors may explain its tendency to underestimate the solubility data with k 12 = 0. Nevertheless, in most of the cases, SAFT-VR-Mie correctly describes the solubility tendencies in the considered systems.

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Section: Resultscontrasting

confidence: 38%

Implementation of CP-PC-SAFT and CS-SAFT-VR-Mie for Predicting the Thermodynamic Properties of C₁–C₃ Halocarbon Systems. II. Inter-Relation between Solubilities in Ionic Liquids, Their Pressure, Volume, and Temperature, and Critical Constants

Polishuk

Chiko

Cea-Klapp

et al. 2021

Ind. Eng. Chem. Res.

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“…They concluded that, while both neutral and charged species were present in the vapor phase of 1-ethyl-3-methylimidazolium bis(trifluoromethanesulfonate)imide [EMIM][TFSI] and N -butylpyridinium tetrafluoroborate [BPY][BF 4 ], the neutral ion pair dominated in both RTILs. Accurate MD simulations of 1-butyl-3-methylimidazolium hexafluorophosphate with an emphasis on critical parameters were contributed by Weiss very recently.…”

Section: Introductionmentioning

confidence: 99%

Ionic Vapor Composition in Pyridinium-Based Ionic Liquids

Chaban

Prezhdo

2016

J. Phys. Chem. B

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Strong electrostatic interactions in ionic compounds make vaporization a complex process. The gas phase can contain a broad range of ionic clusters, and the cluster composition can differ greatly from that in the liquid phase. Room-temperature ionic liquids (RTILs) constitute a complicated case due to their ionic nature, asymmetric structure, and a huge versatility of ions and ionic clusters. This work reports vapor-liquid equilibria and vapor compositions of butylpyridinium (BPY) RTILs formed with hexafluorophosphate (PF6), trifluoromethanesulfonate (TF), and bis(trifluoromethanesulfonyl)imide (TFSI) anions. Unlike inorganic crystals, the pyridinium-based RTILs contain significant percentages of charged clusters in the vapor phase. Ion triplets and ion quadruplets each constitute up to 10% of the vapor phase composition. Triples prevail over quadruples in [BPY][PF6] due to the size difference of the cation and the anion. The percentage of charged ionic clusters in the gas phase is in inverse proportion to the mass of the anion. The largest identified vaporized ionic cluster comprises eight ions, with a formation probability below 1%. Higher temperature fosters formation of larger clusters due to an increase of the saturated vapor density.

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Transport Properties and Ion Aggregation in Mixtures of Room Temperature Ionic Liquids with Aprotic Dipolar Solvents

Kalugin¹,

Riabchunova²,

Voroshylova³

et al. 2017

Springer Proceedings in Physics

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Liquid–vapor equilibrium and critical parameters of the ionic liquid 1-butyl-3-methylimidazolium hexafluorophosphate from molecular dynamics simulations

Cited by 16 publications

References 46 publications

Implementation of CP-PC-SAFT and CS-SAFT-VR-Mie for Predicting the Thermodynamic Properties of C₁–C₃ Halocarbon Systems. II. Inter-Relation between Solubilities in Ionic Liquids, Their Pressure, Volume, and Temperature, and Critical Constants

Implementation of CP-PC-SAFT and CS-SAFT-VR-Mie for Predicting the Thermodynamic Properties of C₁–C₃ Halocarbon Systems. II. Inter-Relation between Solubilities in Ionic Liquids, Their Pressure, Volume, and Temperature, and Critical Constants

Ionic Vapor Composition in Pyridinium-Based Ionic Liquids

Transport Properties and Ion Aggregation in Mixtures of Room Temperature Ionic Liquids with Aprotic Dipolar Solvents

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Liquid–vapor equilibrium and critical parameters of the ionic liquid 1-butyl-3-methylimidazolium hexafluorophosphate from molecular dynamics simulations

Cited by 16 publications

References 46 publications

Implementation of CP-PC-SAFT and CS-SAFT-VR-Mie for Predicting the Thermodynamic Properties of C1–C3 Halocarbon Systems. II. Inter-Relation between Solubilities in Ionic Liquids, Their Pressure, Volume, and Temperature, and Critical Constants

Implementation of CP-PC-SAFT and CS-SAFT-VR-Mie for Predicting the Thermodynamic Properties of C1–C3 Halocarbon Systems. II. Inter-Relation between Solubilities in Ionic Liquids, Their Pressure, Volume, and Temperature, and Critical Constants

Ionic Vapor Composition in Pyridinium-Based Ionic Liquids

Transport Properties and Ion Aggregation in Mixtures of Room Temperature Ionic Liquids with Aprotic Dipolar Solvents

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Product

Resources

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Implementation of CP-PC-SAFT and CS-SAFT-VR-Mie for Predicting the Thermodynamic Properties of C₁–C₃ Halocarbon Systems. II. Inter-Relation between Solubilities in Ionic Liquids, Their Pressure, Volume, and Temperature, and Critical Constants

Implementation of CP-PC-SAFT and CS-SAFT-VR-Mie for Predicting the Thermodynamic Properties of C₁–C₃ Halocarbon Systems. II. Inter-Relation between Solubilities in Ionic Liquids, Their Pressure, Volume, and Temperature, and Critical Constants