The dynamical and structural properties in two ionic liquid electrolytes (ILEs) based on 1-ethyl-3-methylimidazolium bis-(trifluoromethanesulfonyl)-imide ([emim][TFSI]) and N-methyl-N-propylpyrrolidinium bis-(trifluoromethanesulfonyl)imide([pyr13][TFSI]) were compared as a function of lithium bis-(trifluoromethanesulfonyl)-imide (LiTFSI) salt concentrations using atomistic molecular dynamics (MD) simulations. The many-body polarizable APPLE&P force field has been utilized. The influence of anion polarization on the structure of the first coordination shell of Li(+) was examined. In particular, the reduction of the oxygen of the TFSI anion (OTFSI) polarizability from 1.36 Å(3) to 1.00 Å(3) resulted in an increased fraction of the TFSI anion bidentate coordination to the Li(+). While the overall dynamics in [pyr13][TFSI]-based ILEs was slower than in [emim][TFSI]-based ILEs, the exchange of TFSI anions in and out of the first coordination shell of Li(+) was found to be faster in pyr13-based systems. The Li(+) ion transference number is higher for these systems as well. These trends can be related to the difference in interaction of TFSI with the IL cation which is stronger for pyr13 than for emim.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1039/c5cp05111h | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Converting a Metal-Coordinating Polymer to a Polymerized Ionic Liquid Improves Li Transport.
ACS Macro Lett
January 2025
Materials Department, University of California, Santa Barbara, California 93106, United States.
Solid polymer electrolytes (SPEs) with mechanical strength and reduced flammability may also enable next-generation Li batteries with higher energy densities. However, conventional SPEs have fundamental limitations in terms of Li conductivity. While an imidazole functionalized polymer (PMS-Im) has been previously shown to have ionic conductivity related to the imidazole-Li coordination, herein we demonstrate that quaternization of this polymer to form an analogous imidazolium functionalized polymer (PMS-Im) more efficiently solvates lithium salts and plasticizes the polymer.
View Article and Find Full Text PDFAdsorption kinetics and solubilisation of ciprofloxacin in quaternary ammonium-based surface-active compounds: experimental and computational study.
Soft Matter
January 2025
Biophysical Chemistry Laboratory, Centre for Interdisciplinary Research in Basic Sciences, Jamia Millia Islamia, New Delhi, India.
The adsorption and aggregation of amphiphiles at different solvent interfaces are of great scientific and technological importance. In this study, interfacial tension measurements of surface-active compounds-ionic liquid 2-dodecyl-2,2dimethylethanolammonium bromide (12Cho.Br) and cationic surfactant cetyltrimethylammonium bromide (CTAB)-were conducted both in the absence and presence of ciprofloxacin (CIP).
View Article and Find Full Text PDFSulfonated White-Graphene for High-Performance Gel Polymer Electrolytes: The Interplay between Ion Conductivity and Rheology.
Small
January 2025
Department of Chemical Engineering, Toronto Metropolitan University, 350 Victoria Street, Toronto, ON, M5B 2K3, Canada.
Research into flexible solid-state supercapacitors for wearable electronics focuses on achieving high performance and safety. Gel polymer electrolytes (GPEs) are preferred over fully solid-state electrolytes due to their better ionic conductivity while addressing safety concerns associated with liquid electrolytes. This study aims to enhance high-performance gel polymer electrolytes (HP-GPEs) by improving the ion transfer rate of polyvinyl alcohol (PVA) with sulfonated hexagonal boron nitride (known as white-graphene) and exploring how rheology influences ion-conduction within HP-GPEs.
View Article and Find Full Text PDFEffect of gabapentin on solution surface properties and micellization behavior of betaine-based surfactant ionic liquids.
Sci Rep
January 2025
Department of Physical Chemistry, University of Tabriz, Tabriz, Iran.
Article Synopsis
- The study examines how the surface properties and electrical conductivity of betaine-based ionic liquids change when mixed with different concentrations of gabapentin at a specific temperature.
- The findings show that as gabapentin concentration and the length of the alkyl chain increase, surface tension decreases, indicating stronger interactions.
- Additionally, micellization parameters improve with longer chains, while conductivity decreases at higher gabapentin concentrations due to increased viscosity and ion interactions.
The characteristics of temperature-responsive ionic liquids on the integrated operational effectiveness of water reclamation from semiconductor wastewater using forward osmosis.
Chemosphere
December 2024
Department of Safety, Health and Environmental Engineering, Ming Chi University of Technology, New Taipei City 243303, Taiwan, ROC; Center for Sustainability and Energy Technologies, Chang Gung University, Taoyuan 33323, Taiwan, ROC; Biochemical Technology R&D Center, Ming Chi University of Technology, New Taipei City, 24301, Taiwan, ROC; Chronic Diseases and Health Promotion Research Center, Chang Gung University of Science and Technology, Chiayi 61363, Taiwan, ROC. Electronic address:
Large amounts of wastewater are produced from semiconductor manufacturing, and the production energy consumption has skyrocketed with its global demand in recent years. Forward osmosis (FO) provides unique merits in reclaiming the wastewater if suitable draw solutes with high water flux, low leakage, and limited energy requirement in regeneration are available. Two lower critical solution temperature-ionic liquids (LCST-ILs), tetrabutylphosphonium trimethylbenzensulfonate ([P][TMBS]) and tetrabutylphosphonium maleate ([P][Mal]) were synthesized and systematically assessed as recycled draw solutes in FO for the water reclamation from the wastewater of Si-ingot sawing.
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!