Ionic liquid electrolytes with high alkali salt concentrations have displayed some excellent electrochemical properties, thus opening up the field for further improvements to liquid electrolytes for lithium or sodium batteries. Fundamental computational investigations into these high concentration systems are required in order to gain a better understanding of these systems, yet they remain lacking. Small phosphonium-based ionic liquids with high concentrations of alkali metal ions have recently shown many promising results in experimental studies, thereby prompting us to conduct further theoretical exploration of these materials. Here, we conducted a molecular dynamics simulation on four small phosphonium-based ionic liquids with 50 mol. % LiFSI salt, focusing on the effect of cation structure on local structuring and ion diffusional and rotational dynamics-which are closely related to the electrochemical properties of these materials.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1063/1.5016460 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Non-monotonic Variation of Potential-dependent Surface Diffusion at Electrochemical Interfaces in the Presence of Coadsorbates.
Angew Chem Int Ed Engl
January 2025
University of Kiel, Physics, Olshausenstr. 40, 24098, Kiel, GERMANY.
The influence of coadsorbed ions on adsorbate diffusion, an inherent effect at solid-liquid interfaces, was studied for adsorbed sulfur on Ag(100) electrodes in the presence of bromide or iodide. Quantitative in situ high-speed scanning tunnelling microscopy (video-STM) measurements were performed both in the potential regime of the c(2×2) halide adlayer at its saturation coverage and in the regime of a disordered adlayer where the halide coverage increases with potential. These studies reveal a surprising non-monotonic potential dependence of Sad diffusion with an initial increase with halide coverage, followed by a decrease upon halide adlayer ordering into the c(2×2) structure.
View Article and Find Full Text PDFCrystal structure of submicron-sized sulfur particles using 3D ED obtained in atmospheric conditions.
Acta Crystallogr C Struct Chem
February 2025
Electron Microscopy for Materials Science (EMAT), University of Antwerp, Groenenborgerlaan 171, Antwerp, 2020, Belgium.
Lithium-sulfur batteries are a promising candidate for the next generation of rechargeable batteries. Despite extensive research on this system over the last decade, a complete understanding of the phase transformations has remained elusive. Conventional in-situ powder X-ray diffraction has struggled to determine the unit cell and space group of the polysulfides formed during charge and discharge cycles due to the high solubility of these solid products in the liquid electrolyte.
View Article and Find Full Text PDFA critical appraisal of advances in integrated CO capture and electrochemical conversion.
Chem Sci
January 2025
J. Mike Walker '66 Department of Mechanical Engineering, Texas A&M University College Station TX 77843 USA
This perspective work examines the current advancements in integrated CO capture and electrochemical conversion technologies, comparing the emerging methods of (1) electrochemical reactive capture (eRCC) though amine- and (bi)carbonate-mediated processes and (2) direct (flue gas) adsorptive capture and conversion (ACC) with the conventional approach of sequential carbon capture and conversion (SCCC). We initially identified and discussed a range of cell-level technological bottlenecks inherent to eRCC and ACC including, but not limited to, mass transport limitations of reactive species, limitation of dimerization, impurity effects, inadequate generation of CO to sustain industrially relevant current densities, and catalyst instabilities with respect to some eRCC electrolytes, amongst others. We followed this with stepwise perspectives on whether these are considered intrinsic challenges of the technologies - otherwise recommendations were disclosed where appropriate.
View Article and Find Full Text PDFUnderstanding Ion Transport in Alkyl Dicarbonates: An Experimental and Computational Study.
ACS Phys Chem Au
January 2025
Department of Fibre and Polymer Technology, Division of Coating Technology, KTH Royal Institute of Technology, SE-100 44 Stockholm, Sweden.
In an effort to improve safety and cycling stability of liquid electrolytes, the use of dicarbonates has been explored. In this study, four dicarbonate structures with varying end groups and spacers are investigated. The effect of these structural differences on the physical and ion transport properties is elucidated, showing that the end group has a significant influence on ion transport.
View Article and Find Full Text PDFInvestigating the biological significance of the TCM principle "promoting urination to regulate bowel movements" through the influence of the intestinal microbiota and their metabolites on the renal-intestinal axis.
Front Cell Infect Microbiol
January 2025
College of Chinese Medicine, Hunan University of Chinese Medicine, Changsha, Hunan, China.
Treatment methods in traditional Chinese medicine (TCM) are foundational to their theoretical, methodological, formulaic, and pharmacological systems, significantly contributing to syndrome differentiation and therapy. The principle of "promoting urination to regulate bowel movements" is a common therapeutic approach in TCM. The core concept is "promoting the dispersion and drainage of water dampness, regulating urination to relieve diarrhea," yet its scientific underpinning remains unclear.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!