A5024121808- Ionic liquids properties and applications
- Thermodynamic properties of mixtures
- Electrochemical Analysis and Applications
- Photochemistry and Electron Transfer Studies
- Molecular spectroscopy and chirality
- Inorganic and Organometallic Chemistry
- Extraction and Separation Processes
- Advanced Battery Materials and Technologies
- Free Radicals and Antioxidants
- Chemical and Physical Properties in Aqueous Solutions
- Conducting polymers and applications
- Spectroscopy and Quantum Chemical Studies
- Surfactants and Colloidal Systems
- Advancements in Battery Materials
V. N. Karazin Kharkiv National University
2022-2024
Centre National de la Recherche Scientifique
2022-2023
Laboratoire de Spectroscopie pour les Interactions, la Réactivité et l'Environnement
2022-2023
Université de Lille
2022-2023
Molecular dynamics simulations of mixtures N,N-dimethylformamide (DMF) with water various compositions, covering the entire composition range, are performed on canonical (N,V,T) ensemble. The local structure is analyzed in terms radial distribution functions and contributions first five neighbors to them, order parameters molecules around each other, properties Voronoi polyhedra molecules. analyses lead following main conclusions. two mixing other even molecular scale; however, small...
While the physicochemical properties as well NMR and vibration spectroscopic data of mixtures ionic liquids (ILs) with molecular solvents undergo a drastic change around IL mole fraction 0.2, local structure pertaining to this behavior remains unclear. In work, 12 1-butyl-3-methylimidazolium cation (C4mim+) combined perfluorinated anions, such tetrafluoroborate (BF4-), hexafluorophosphate (PF6-), trifluoromethylsulfonate (TFO-), bis(trifluoromethanesulfonyl)imide, (TFSI-), aprotic dipolar...
Hydrogen bond interactions significantly affect the coumarin-153's (C153) photophysics, including its ability to act as a donor of weak hydrogen bonds via 14 C–H and an acceptor O atoms in ester carbonyl groups, well F atom trifluoromethyl group. The distances between their closest electronegative neighbor served descriptors interactions. These were calculated using nearest radial distribution approach. Principal component analysis (PCA) was then performed on these compare unique structures...
Solutions of Li+ salts in many non-aqueous solvents used Li-ion batteries have a maximum conductivity curve depending on the electrolyte concentration. For microscopic interpretation this phenomenon for one most popular electrolytes, LiPF6 solutions binary mixture dimethyl carbonate (DMC) / ethylene (EC) (1:1), molecular dynamics simulations corresponding systems with salt content 0.1, 0.5, 1.0, 1.5 and 2.0 M were performed. The potential models DMC EC molecules developed as combination two...
Ionic liquids have gained immense popularity in recent decades due to a combination of unique properties. Despite the widespread use ionic mixtures with aprotic dipolar solvents electrochemistry, it remains relevant predict their macroscopic, primarily transport, properties based on microscopic picture entire set interparticle interactions such systems. The method molecular dynamics simulation (MDS) is one most powerful tools for solving problems this kind. However, unsolved classical MDS...
Binary mixtures composed of room-temperature ionic liquids and aprotic dipolar solvents are widely used in the modern electrochemistry. While these systems exhibit maximum electroconductivity other changes diluted solutions, as confirmed by NMR vibrational spectroscopic data, there is currently no theory that can fully explain phenomena. In current work twelve (ILs), particular 1-butyl-3-methylimdazolium (C4mim+) with tetrafluoroborate (BF4-), hexafluorophosphate (PF6-),...