Journal ArticleDOI
Physicochemical Characterization of 1-Butyl-3-methylimidazolium and 1-Butyl-1-methylpyrrolidinium Bis(trifluoromethylsulfonyl)imide
TLDR
In this article, the thermal expansion coefficient of two selected ionic liquids (ILs), 1-butyl-3-methylimidazolium bis(trifluoro-methylsulfonyl)imide, [bmim][NTf2], and 1- butyl-1-methylpyrrolidinium bis (triffluoromethyl-sulfononyl), were determined in the temperature range from (293.15 to 353.15) K.Abstract:
Densities of two selected ionic liquids (ILs), 1-butyl-3-methylimidazolium bis(trifluoro-methylsulfonyl)imide, [bmim][NTf2], and 1-butyl-1-methylpyrrolidinium bis(trifluoromethyl-sulfonyl)imide, [bmpyr][NTf2], were determined in the temperature range from (293.15 to 353.15) K. From the experimental density values, the thermal expansion coefficient was calculated. The specific conductivity was measured in the range from (303.15 to 353.15) K. Our experimental results were compared with available literature data. Also, viscosity of these ionic liquids was measured from room temperature up to 353.15 K. Using the obtained data, the temperature effect on the viscosity was analyzed. Since there are limited literature data on physicochemical properties of ionic liquids, data obtained in this study can provide valuable contributions for better understanding of ILs behavior.read more
Citations
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The general AMBER force field (GAFF) can accurately predict thermodynamic and transport properties of many ionic liquids.
TL;DR: Results show that, for a wide range of ionic liquids, the general AMBER force field can reproduce a variety of thermodynamic and transport properties with similar accuracy to that of other published, often IL-specific, force fields.
Journal ArticleDOI
Reliable Viscosity Calculation from Equilibrium Molecular Dynamics Simulations: A Time Decomposition Method.
TL;DR: A time decomposition approach for computing the shear viscosity using the Green-Kubo formalism, which can be easily automated and used in computational screening studies where human judgment and intervention in the data analysis are impractical.
Journal ArticleDOI
In Situ Chemical Imaging of Solid-Electrolyte Interphase Layer Evolution in Li–S Batteries
Manjula I. Nandasiri,Luis E. Camacho-Forero,Ashleigh M. Schwarz,Vaithiyalingam Shutthanandan,Suntharampillai Thevuthasan,Perla B. Balbuena,Karl T. Mueller,Vijayakumar Murugesan +7 more
TL;DR: In this paper, an in situ X-ray photoelectron spectroscopy (XPS) and chemical imaging analysis combined with ab initio molecular dynamics (AIMD) computational modeling is presented to gain fundamental understanding regarding the evolution of SEI layers on Li-anodes within Li-S batteries.
Journal ArticleDOI
Ion pairing in ionic liquids
TL;DR: It is shown by calculating ionic liquid clusters of different sizes that assuming unity charges for ILs is erroneous, because a substantial charge transfer is taking place between the ionic Liquid ions that reduce their total charge.
Journal ArticleDOI
Density and viscosity of three (2,2,2-trifluoroethanol+1-butyl-3-methylimidazolium) ionic liquid binary systems.
TL;DR: In this paper, the densities and viscosities of pure ionic liquids and their mixtures with TFE were described successfully by an empirical third-order polynomial and by the Vogel-Fulcher-Tammann equation, respectively.
References
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TL;DR: In this paper, it has been shown that Ionic liquids, being composed entirely of ions, are green solvents, and that a wide range of chemical reactions can be performed in them.
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Journal ArticleDOI
Thermophysical Properties of Imidazolium-Based Ionic Liquids
Christopher P. Fredlake,Jacob M. Crosthwaite,Daniel G. Hert,and Sudhir N. V. K. Aki,Joan F. Brennecke +4 more
TL;DR: In this paper, the authors present density as a function of temperature, melting temperatures, glass transition temperatures, decomposition temperatures, and heat capacities for 13 ionic liquids, including 1-butyl-3-methylimidazolium trifluoromethanesulfonate.
Journal ArticleDOI
Density and viscosity of several pure and water-saturated ionic liquids
TL;DR: In this paper, the authors measured the viscosity and density of six ionic liquids (1-butyl-3-methylimidazolium hexafluorophosphate, 1-Butyl 3methylammonium bis(trifluoromethylsulfonyl)imide, butyltrimethylammmonium, ethyl sulfate and butyl trifluoric acid) with an accuracy of 10−3 g cm−3 and 1%, respectively.