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Impact of Li, Na and Zn metal cation concentration in EMIM-TFSI ionic liquids on ion clustering, structure and dynamics.
Phys Chem Chem Phys
February 2024
Nantes Université, CNRS, Institut des Matériaux de Nantes Jean Rouxel, IMN, F-44000 Nantes, France.
We use molecular dynamics calculations to investigate the behavior of metal cations (Li, Na and Zn) within ionic liquids (ILs), specifically EMIM-TFSI, and their impact on key properties, particularly focusing on ion-ion correlations and their influence on diffusion and conductivity. The study explores the competition between metal cations and EMIM ions for binding to TFSI and analyzes ion pair dynamics, revealing that metal cation-TFSI pairs exhibit significantly longer lifetimes compared to TFSI-EMIM pairs. This competitive interaction and the increased stability of metal cation-TFSI pairs at higher concentrations leads to reduced ion exchange, resulting in decreased diffusion and conductivity.
View Article and Find Full Text PDFProperties of aqueous electrolyte solutions at carbon electrodes: effects of concentration and surface charge on solution structure, ion clustering and thermodynamics in the electric double layer.
Faraday Discuss
February 2024
Thomas Young Centre and Department of Chemical Engineering, University College London, London WC1E 7JE, UK.
Surfaces are able to control physical-chemical processes in multi-component solution systems and, as such, find application in a wide range of technological devices. Understanding the structure, dynamics and thermodynamics of non-ideal solutions at surfaces, however, is particularly challenging. Here, we use Constant Chemical Potential Molecular Dynamics (CMD) simulations to gain insight into aqueous NaCl solutions in contact with graphite surfaces at high concentrations and under the effect of applied surface charges: conditions where mean-field theories describing interfaces cannot (typically) be reliably applied.
View Article and Find Full Text PDFIon correlation and negative lithium transference in polyelectrolyte solutions.
Chem Sci
June 2023
Department of Chemical & Biomolecular Engineering, University of California Berkeley CA 94720 USA
Polyelectrolyte solutions (PESs) recently have been proposed as high conductivity, high lithium transference number () electrolytes where the majority of the ionic current is carried by the electrochemically active Li-ion. While PESs are intuitively appealing because anchoring the anion to a polymer backbone selectively slows down anionic motion and therefore increases , increasing the anion charge will act as a competing effect, decreasing . In this work we directly measure ion mobilities in a model non-aqueous polyelectrolyte solution using electrophoretic Nuclear Magnetic Resonance Spectroscopy (eNMR) to probe these competing effects.
View Article and Find Full Text PDFSpecific counter-cation effect on the molecular orientation of thiocyanate anions at the aqueous solution interface.
Phys Chem Chem Phys
May 2020
Key Laboratory of Applied Surface and Colloid Chemistry, Ministry of Education, School of Chemistry and Chemical Engineering, Shaanxi Normal University, Xi'an, 710119, China.
Understanding the interfacial structure of aqueous electrolyte solutions is important and relevant to a wide range of systems, ranging from atmospheric aerosols to electrochemistry, and biological environments. Though significant efforts have been made to unravel the interfacial structure of water molecules, the structure and dynamics of ions at the interface have not yet been fully elucidated. Here, the interfacial structure of the aqueous solution was investigated directly by monitoring the thiocyanate (SCN-) anions using surface-specific sum frequency generation (SFG) vibrational spectroscopy.
View Article and Find Full Text PDFDifference between approximate and rigorously measured transference numbers in fluorinated electrolytes.
Phys Chem Chem Phys
April 2019
Department of Chemical and Biomolecular Engineering, University of California, 201 Gilman Hall, Berkeley, CA 94720-1462, USA.
The performance of binary electrolytes is governed by three transport properties: conductivity, salt diffusion coefficient, and transference number. Rigorous methods for measuring conductivity and the salt diffusion coefficient are well established and used routinely in the literature. The commonly used methods for measuring transference number are the steady-state current method, t, and pulsed field gradient NMR, t.
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