Transport Properties of Liquids. II. Self-Diffusion of Almost Spherical Molecules in Athermal Liquid Mixtures

1981 ◽  
Vol 85 (11) ◽  
pp. 1022-1026 ◽  
Author(s):  
Herbert Vogel ◽  
Alarich Weiss
Keyword(s):  
Transport Properties ◽  
Liquid Mixtures ◽  
Self Diffusion

General Trend of Negative Transference Number in Li Salt/Ionic Liquid Mixtures

2019 ◽  
Author(s):  
Nicola Molinari ◽  
Jonathan P. Mailoa ◽  
Boris Kozinsky
Keyword(s):  
Ionic Liquid ◽  
Transference Number ◽  
Liquid Mixtures ◽  
Single Linkage ◽  
Self Diffusion ◽  
Wide Range ◽  
Single Linkage Cluster ◽  
Concentrated Solution ◽  
The One ◽  
Dynamics Simulations

We show that strong cation-anion interactions in a wide range of lithium-salt/ionic liquid mixtures result in a negative lithium transference number, using molecular dynamics simulations and rigorous concentrated solution theory. This behavior fundamentally deviates from the one obtained using self-diffusion coefficient analysis and agrees well with experimental electrophoretic NMR measurements, which accounts for ion correlations. We extend these findings to several ionic liquid compositions. We investigate the degree of spatial ionic coordination employing single-linkage cluster analysis, unveiling asymmetrical anion-cation clusters. Additionally, we formulate a way to compute the effective lithium charge that corresponds to and agrees well with electrophoretic measurements and show that lithium effectively carries a negative charge in a remarkably wide range of chemistries and concentrations. The generality of our observation has significant implications for the energy storage community, emphasizing the need to reconsider the potential of these systems as next generation battery electrolytes.<br>

Thermal and transport properties of liquid mixtures – An analogy of molecular interactions

2019 ◽  
Vol 18 ◽  
pp. 2026-2031
Author(s):  
Timmeswara Sarma Nori ◽  
Sk. Fakruddin Babavali ◽  
Ch. Srinivasu
Keyword(s):  
Transport Properties ◽  
Molecular Interactions ◽  
Liquid Mixtures

Self-diffusion, velocity cross-correlation, distinct diffusion and resistance coefficients of the ionic liquid [BMIM][Tf2N] at high pressure

2015 ◽  
Vol 17 (37) ◽  
pp. 23977-23993 ◽  
Author(s):  
Kenneth R. Harris ◽  
Mitsuhiro Kanakubo
Keyword(s):  
High Pressure ◽  
Ionic Liquid ◽  
Transport Properties ◽  
Diffusion Coefficients ◽  
Cross Correlation ◽  
Diffusion Velocity ◽  
Self Diffusion ◽  
Scaling Parameters ◽  
Resistance Coefficients ◽  
Viscosity Dependence

Distinct diffusion coefficients for 1-alkyl-3-imidazolium [Tf2N] salts show very similar viscosity dependence; thermodynamic scaling parameters for the reduced transport properties are equal.

Prediction of Composition-Dependent Self-Diffusion Coefficients in Binary Liquid Mixtures: The Missing Link for Darken-Based Models

2018 ◽  
Vol 57 (43) ◽  
pp. 14784-14794 ◽  
Author(s):  
Ludger Wolff ◽  
Seyed Hossein Jamali ◽  
Tim M. Becker ◽  
Othonas A. Moultos ◽  
Thijs J. H. Vlugt ◽  
...  
Keyword(s):  
Diffusion Coefficients ◽  
Liquid Mixtures ◽  
Binary Liquid Mixtures ◽  
Missing Link ◽  
Self Diffusion ◽  
Binary Liquid

scholarly journals Effect of mixed anions on the transport properties and performance of an ionic liquid-based electrolyte for lithium-ion batteries

2019 ◽  
Vol 91 (8) ◽  
pp. 1361-1381 ◽  
Author(s):  
Victor Chaudoy ◽  
Johan Jacquemin ◽  
François Tran-Van ◽  
Michaël Deschamps ◽  
Fouad Ghamouss
Keyword(s):  
Transport Properties ◽  
Lithium Ion Batteries ◽  
Salt Concentration ◽  
Lithium Salt ◽  
Nuclear Overhauser Effect ◽  
Lithium Ion ◽  
Activation Energies ◽  
The Self ◽  
Self Diffusion ◽  
Wide Range

Abstract In this work, the physical, transport and electrochemical properties of various electrolytic solutions containing the 1-propyl-1-methylpyrrolidinium bis[fluorosulfonyl]imide ([C3C1pyr][FSI]) mixed with the lithium bis[(trifluoromethyl)sulfonyl]imide (Li[TFSI]) over a wide range of compositions are reported as a function of temperature at atmospheric pressure. First, the ionicity, lithium transference number, and transport properties (viscosity and conductivity) as well as the volumetric properties (density and molar volume) were determined as a function of lithium salt concentration from 293 to 343 K. Second, the self-diffusion coefficient of each ion in solution was measured by nuclear magnetic resonance (NMR) spectroscopy with pulsed field gradients (PFG). Moreover, an analysis of the collected nuclear Overhauser effect (NOE) data along with ab initio and COSMO-RS calculations was conducted to depict intra and intermolecular neighbouring within the electrolytic mixtures. Based on this analysis, and as expected, all activation energies increase with the Li[TFSI] concentration in solution, and all activation energies were determined from the self-diffusion data for all ions. Interestingly, regardless of the composition in solution, these activation energies were similar, except for those determined for the [FSI]− anion. The activation energy of [FSI]− self-diffusion relatively decreases compared to the other ions as the lithium salt concentration increases. Furthermore, the lithium transference was strongly affected by the lithium salt concentration, reaching an optimal value and an ionicity of approximately 50 % at a molality close to 0.75 mol · kg−1. Finally, these electrolytes were used in lithium-ion batteries (i.e. Li/NMC and LTO/NMC), demonstrating a clear relationship between the electrolyte formulation, its transport parameters and battery performance.

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