The instructive structure-property relationships of ionic liquids (ILs) can be put to task-specific design of new functionalized ILs. The dicyanamide (DCA) ILs are typical CHN type ILs which are halogen free, chemical stable, low-viscous, and fuel-rich. The transport properties of DCA ionic liquids are significant for their applications as solvents, electrolytes, and hypergolic propellants. This work systematically investigates several important transport properties of four DCA ILs ([Cmim][N(CN)], [Cmim][N(CN)], N[N(CN)], and N[N(CN)]) including viscosity, conductivity, and electrochemical property at different temperatures. The melting points, temperature-dependent viscosities and conductivities reveal the structure-activity relationship of four DCA ILs. From the Walden plots, the imidazolium cations exhibit stronger cation-anion attraction than the ammonium cations. DCA ILs have relatively high values of electrochemical windows (EWs), which indicates that the DCA ILs are potential candidates for electrolytes in electrochemical applications. The cyclic voltammograms of Eu(III) in these DCA ILs at GC working electrode at various temperatures 303-333 K consists of quasi-reversible waves. The electrochemical properties of the DCA ILs are also dominated by the cationic structures. The current intensity (), the diffusion coefficients (), the charge transfer rate constants () of Eu(III) in DCA ILs all increased with the molar conductivities increased. The cationic structure-transport property relationships of DCA ILs were constructed for designing novel functionalized ILs to fulfill specific demands.
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http://dx.doi.org/10.3389/fchem.2018.00059 | DOI Listing |
J Phys Chem B
March 2025
School of Chemical Engineering, Oklahoma State University, Stillwater, Oklahoma 74078, United States.
A considerable effort has been expended over the years to tune the properties of ionic liquids (ILs) by designing cations, anions, and pendant groups on the ions. A simple and effective approach to altering the properties of ILs is formulating IL-IL mixtures. However, the measurements and properties of such mixtures lag considerably behind those of pure ILs.
View Article and Find Full Text PDFJ Phys Chem B
January 2025
Department of Chemistry, Institute for Advanced Studies in Basic Sciences (IASBS), Zanjan 45137-66731, Iran.
The studies on ionic liquids (ILs) and their interaction with different solvents have always been an interesting topic for experimental and computational chemists. Recently, however, deep insights on the molecular structures of the IL-water binary mixtures have been mainly performed through classical simulations. Here, a comprehensive quantum mechanical study is presented on seven 1-butyl-3-methylimidazolium-based ILs in the absence and presence of water.
View Article and Find Full Text PDFJ Phys Chem B
October 2024
Computational and Experimental Aerospace Research Lab (CEAR), University of Tennessee Space Institute, 411 B. H. Goethert Pkwy, Tullahoma, Tennessee 37388, United States.
Ionic liquids (ILs) have proven extremely useful for a wide variety of roles, including as propellants for electrospray thrusters (ETs), due to their unique physical and chemical properties, as well as the potential tunability of those properties, through chemical engineering. However, there is a lack of literature exploring the effects of IL properties on ET operation. This paper presents experimental results investigating key physical properties of the common ILs 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide (EMI-TFSI), 1-butyl-3-methylimidazolium trifluoromethanesulfonate (BMI-TFO), EAN, and Bmpyr-DCA not provided by manufacturers or reported in the literature, namely, their electrochemical stability windows (ESWs) and contact angles.
View Article and Find Full Text PDFMolecules
September 2024
Poznan Science and Technology Park, Adam Mickiewicz University Foundation, 61-612 Poznan, Poland.
This study focuses on the synthesis, characterization, and application of four ionic liquids (ILs), three of which are being reported for the first time, with unique thermal properties and diverse anion-cation combinations, specifically in the context of epoxy resin polymerization. 1-3-Didodecylimidazolium dicyanamide (dDDIM DCA), 1-3-Didodecylimidazolium docusate (dDDIM DOSS), 1-ethyl-3-methylimidazolium dicyanamide (EMIM DCA), and 1-ethyl-3-methylimidazolium docusate (EMIM DOSS) were used to prepare six different mixtures with the same cation and with varying concentrations of DCA components, which is the main factor of an efficient polymerization, while the other component is intended to modify the properties of the cured resin. Mixtures based on EMIM cation demonstrated increased enthalpy and lower onset polymerization temperatures, indicating more efficient curing processes.
View Article and Find Full Text PDFJ Phys Chem B
August 2024
Institute of Chemistry and Center for Computing in Engineering & Science, Universidade Estadual de Campinas (UNICAMP), Campinas 13083-872, SP, Brazil.
The present study utilizes molecular dynamics simulations to examine how different anions compete for protein solvation in aqueous solutions of ionic liquids (ILs). Ubiquitin is used as model protein and studied in IL mixtures sharing the same cation, 1-ethyl-3-methylimidazolium (EMIM), and two different anions in the same solution, from combinations of dicyanamide (DCA), chloride (Cl), nitrate (NO), and tetrafluoroborate (BF). Our findings reveal that specific interactions between anions and the protein are paramount in IL solvation, but that combinations of anions are not additive.
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