Magnitude and Directionality of Interaction in Ion Pairs of Ionic Liquids:  Relationship with Ionic Conductivity

2005 ◽  
Vol 109 (34) ◽  
pp. 16474-16481 ◽  
Author(s):  
Seiji Tsuzuki ◽  
Hiroyuki Tokuda ◽  
Kikuko Hayamizu ◽  
Masayoshi Watanabe
Keyword(s):  
Ionic Liquids ◽  
Ionic Conductivity ◽  
Ion Pairs

Dynamics of Ion Locking in Doubly Polymerized Ionic Liquids

2020 ◽  
Author(s):  
Swati Arora ◽  
Julisa Rozon ◽  
Jennifer Laaser
Keyword(s):  
Dielectric Constant ◽  
Ionic Liquid ◽  
Ionic Liquids ◽  
Ion Pairs ◽  
Polymer Chains ◽  
Ion Motion ◽  
Charged Species ◽  
Broadband Dielectric Spectroscopy ◽  
Covalently Linked ◽  
Insight Into

<div>In this work, we investigate the dynamics of ion motion in “doubly-polymerized” ionic liquids (DPILs) in which both charged species of an ionic liquid are covalently linked to the same polymer chains. Broadband dielectric spectroscopy is used to characterize these materials over a broad frequency and temperature range, and their behavior is compared to that of conventional “singly-polymerized” ionic liquids (SPILs) in which only one of the charged species is attached to the polymer chains. Polymerization of the DPIL decreases the bulk ionic conductivity by four orders of magnitude relative to both SPILs. The timescales for local ionic rearrangement are similarly found to be approximately four orders of magnitude slower in the DPILs than in the SPILs, and the DPILs also have a lower static dielectric constant. These results suggest that copolymerization of the ionic monomers affects ion motion on both the bulk and the local scales, with ion pairs serving to form strong physical crosslinks between the polymer chains. This study provides quantitative insight into the energetics and timescales of ion motion that drive the phenomenon of “ion locking” currently under investigation for new classes of organic electronics.</div>

Delivery of ionizable hydrophilic drugs based on pharmaceutical formulation of ion pairs and ionic liquids

2020 ◽  
Vol 156 ◽  
pp. 203-218 ◽  
Author(s):  
Alexander Gamboa ◽  
Nina Schüßler ◽  
Eduardo Soto-Bustamante ◽  
Patricio Romero-Hasler ◽  
Lorenz Meinel ◽  
...  
Keyword(s):  
Ionic Liquids ◽  
Ion Pairs ◽  
Pharmaceutical Formulation ◽  
Hydrophilic Drugs

ChemInform Abstract: Ionic Conductivity of Nanostructured Hybrid Materials Designed from Imidazolium Ionic Liquids and Kaolinite.

ChemInform ◽  
2009 ◽  
Vol 40 (8) ◽  
Author(s):  
Sadok Letaief ◽  
Thomas Diaco ◽  
Wendy Pell ◽  
Serge I. Gorelsky ◽  
Christian Detellier
Keyword(s):  
Ionic Liquids ◽  
Ionic Conductivity ◽  
Hybrid Materials ◽  
Imidazolium Ionic Liquids

scholarly journals Investigation of Microscopic Structure and Ion Dynamics in Liquid Li(Na, K)EutecticCl Systems by Molecular Dynamics Simulation

2018 ◽  
Vol 8 (10) ◽  
pp. 1874 ◽  
Author(s):  
Jie Wu ◽  
Jia Wang ◽  
Haiou Ni ◽  
Guimin Lu ◽  
Jianguo Yu
Keyword(s):  
Molecular Dynamics ◽  
Ionic Conductivity ◽  
Shear Viscosity ◽  
Ion Pairs ◽  
Liquid Structure ◽  
Distribution Functions ◽  
Dynamics Simulation ◽  
Molten Chloride ◽  
Ion Clusters ◽  
Self Diffusion

Molten chloride salts are the main components in liquid metal batteries, high-temperature heat storage materials, heat transfer mediums, and metal electrolytes. In this paper, interest is centered on the influence of the LiCl component and temperature on the local structure and transport properties of the molten LiCl-NaCl-KCl system over the temperature range of 900 K to 1200 K. The liquid structure and properties have been studied across the full composition range by molecular dynamics (MD) simulation of a sufficient length to collect reliable values, such as the partial radial distribution function, angular distribution functions, coordination numbers distribution, density, self-diffusion coefficient, ionic conductivity, and shear viscosity. Densities obtained from simulations were underestimated by an average 5.7% of the experimental values. Shear viscosities and ionic conductivity were in good agreement with the experimental data. The association of all ion pairs (except for Li-Li and Cl-Cl) was weakened by an increasing LiCl concentration. Ion clusters were formed in liquids with increasing temperatures. The self-diffusion coefficients and ionic conductivity showed positive dependences on both LiCl concentration and temperature, however, the shear viscosity was the opposite. By analyzing the hydrodynamic radii of each ion and the coordination stability of cation-anion pairs, it was speculated that ion clusters could be the cation-anion coordinated structure and affected the macro properties.

scholarly journals Pyr1,xTFSI Ionic Liquids (x = 1–8): A Computational Chemistry Study

2020 ◽  
Vol 10 (23) ◽  
pp. 8552
Author(s):  
Sergio Brutti
Keyword(s):  
Ionic Liquids ◽  
Physicochemical Properties ◽  
Density Functional ◽  
Ion Pairs ◽  
Molecular Size ◽  
Molecular Structures ◽  
Safety Standards ◽  
Oxidation Reduction ◽  
Reduction Stability ◽  
The Impact

Pyrrolidinium-based (Pyr) ionic liquids are a very wide family of molecular species. Pyrrolidinium cations are electrochemically stable in a large potential interval and their molecular size hinders their transport properties. The corresponding ionic liquids with trifluoromethyl sulphonyl imide anions are excellent solvents for lithium/sodium salts and have been demonstrated as electrolytes in aprotic batteries with enhanced safety standards. In this study, the analysis of the physicochemical properties of a homologous series of pyrrolidinium-based ionic liquids with general formula Pyr1,xTFSI (x = 1–8) have been tackled by first principles calculations based on the density functional theory. The molecular structures of isolated ions and ion pairs have been predicted by electronic structure calculations at B3LYP level of theory in vacuum or in simulated solvents. Thermodynamic properties have been calculated to evaluate the ion pairs dissociation and oxidation/reduction stability. This is the first systematic computational analysis of this series of molecules with a specific focus on the impact of the length of the alkyl chain on the pyrrolidinium cation on the overall physicochemical properties of the ion pairs.

Density Functional Theory Study on the Absorption of CO2 by the Ionic Liquid of 1-butyl-3-methylimidazolium Acetate

2013 ◽  
Vol 807-809 ◽  
pp. 543-548 ◽  
Author(s):  
Yan Fei Chen ◽  
Yan Hong Cui ◽  
Dong Shun Deng ◽  
Ning Ai
Keyword(s):  
Density Functional Theory ◽  
Ionic Liquid ◽  
Ionic Liquids ◽  
Density Functional ◽  
Ion Pairs ◽  
Ion Pair ◽  
Frontier Molecular Orbitals ◽  
Density Functional Theory Study ◽  
Electronic Density ◽  
Functional Theory

The absorptions of CO2on the 1-butyl-3-methylimidazolium acetate ([Bmi [Ac]) with different substituents are calculated systematically at GGA/PW91 level. Three hydrogen bonds are formed between [A and cations of 1-n-[Bmi [A ([NBmi+) and 1-tert-[Bmi [A ([TBmi+). The interaction between CO2and the [NBmi [A by a C-O bond is much weaker than that with the [TBmi [A by forming a O...O...C...C four member-ring. The chemisorption of CO2on the ion pairs of [NBmi [A is much weaker than that on the [TBmi [A, resulted from the absorption energies analysis. The frontier molecular orbitals shows the electronic density overlap between absorbed CO2and the [A in CO2-[NBmi [A is much weaker than that in [TBmi [A. Therefore, the chemisorption of CO2on the ion pair of [NBmi [A is much weaker than that on the [TBmi [A. The ionic liquids based [NBmi+can be used repetitively, and the adsorbed CO2would be easier desorbed.

Superionic conduction in a zirconium-formate molecular solid

2020 ◽  
Vol 8 (35) ◽  
pp. 17951-17955
Author(s):  
Mohammad Wahiduzzaman ◽  
Shyamapada Nandi ◽  
Vibhav Yadav ◽  
Kiran Taksande ◽  
Guillaume Maurin ◽  
...  
Keyword(s):  
Ionic Conductivity ◽  
Ion Pairs ◽  
Superionic Conduction ◽  
Molecular Solid

The zirconium-formate molecular solid containing KCl ion pairs (ZF-3) exhibits optimum humidity-sensitive performance in terms of ionic conductivity.

Liquids intermediate between “molecular” and “ionic” liquids: Liquid Ion Pairs?

2007 ◽  
pp. 3817 ◽  
Author(s):  
Kevin J. Fraser ◽  
Ekaterina I. Izgorodina ◽  
Maria Forsyth ◽  
Janet L. Scott ◽  
Douglas R. MacFarlane
Keyword(s):  
Ionic Liquids ◽  
Ion Pairs

Equilibrium of Contact and Solvent-Separated Ion Pairs in Mixtures of Protic Ionic Liquids and Molecular Solvents Controlled by Polarity

2013 ◽  
Vol 52 (47) ◽  
pp. 12439-12442 ◽  
Author(s):  
Koichi Fumino ◽  
Peter Stange ◽  
Verlaine Fossog ◽  
Rolf Hempelmann ◽  
Ralf Ludwig
Keyword(s):  
Ionic Liquids ◽  
Ion Pairs ◽  
Protic Ionic Liquids ◽  
Molecular Solvents
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