Aqueous zinc-ion batteries (AZIBs) have attracted significant attention for large-scale energy storage owing to their high safety, low cost, and environmental friendliness. However, issues such as dendrite growth, hydrogen evolution, and corrosion at...
Despite features of cost-effectiveness, high safety, and superior capacity, aqueous zinc-ion batteries (ZIBs) have issues of uncontrolled dendritic cell failure and poor Zn utilization, resulting in inferior cycling reversibility. Herein, the environ...
We present an extension of our previously developed all-atom force field BILFF (Bio-polymers in Ionic Liquids Force Field) to three different ionic liquids: 1-ethyl-3-methyl-1,2,3-triazolium acetate ([EMTr][OAc]), 1-ethyl-3-methyl-1,2,3-triazolium be...
The solution enthalpy of 15-crown-5 and 18-crown-6 ethers in the mixture of formamide (F) and water (W) was measured at four temperatures: 293.15 K, 298.15 K, 303.15 K, 308.15 K. The standard molar enthalpy of solution,
Small Li+Arn clusters are employed in this work as model systems to study microsolvation. Although first and second solvation shells are expected to be the most relevant ones for this type of atomic solvents, it is also interesting to explore larger...
Zinc-ion batteries have garnered significant research interest owing to their inherent safety, low cost, and environmental compatibility. Nevertheless, their widespread adoption is impeded by critical challenges including uncontrollable dendrite grow...
The effect of the composition of liquid electrolytes in the bulk and at the interface with the LiFePO4 cathode on the operation of a solid-state lithium battery with a nanocomposite polymer gel electrolyte based on polyethylene glycol diacrylate and...
The multi-scale dynamics of aqueous solutions of the hydrophilic peptide N-acetyl-glycine-methylamide (NAGMA) have been investigated through extended frequency-range depolarized light scattering (EDLS), which enables the broad-band detection of colle...
The aim of the work was to analyze the preferential solvation process, and determine the composition of the solvation shell of cyclic ethers using the calorimetric method. The heat of solution of 1,4-dioxane, 12-crown-4, 15-crown-5 and 18-crown-6 eth...
Elementary processes of electro mass transfer in the nanocomposite polymer electrolyte system by pulse field gradient, spin echo NMR spectroscopy and the high-resolution NMR method together with electrochemical impedance spectroscopy are examined. Th...
The article describes a technique for obtaining a quantitative assessment of the composition and structure of the petroleum dispersed system (PDS) and its individual structural formations based on the data of the component composition and infrared sp...
Understanding the properties of the •OH radical in aqueous environments is essential for biochemistry, atmospheric chemistry, and the development of green chemistry technologies. In particular, the technological applications involve knowledge of...
The structure of electrolyte solutions under pressure at a molecular level is a crucial issue in the fundamental science of understanding the nature of ion solvation and association and application fields, such as geological processes on the Earth, p...
Water plays an active role in organic chemistry, yet the number of explicit water molecules required to describe the local solvation environment of small organic substrates remains poorly established. Herein, we examine the solvation of five small po...
Aryldiazonium,
Information resulting from a comprehensive investigation into the intrinsic strengths of hydrated divalent magnesium clusters is useful for elucidating the role of aqueous solvents on the Mg2+ ion, which can be related to those in bulk aqueous soluti...
Recently, experimental investigations of a class of temperature-responsive polymers tethered to oligooxyethylene side chains terminated with alkyl groups have been conducted. In this study, aqueous solutions of poly(glycidyl ether)s (PGE) with varyin...
The scaling and modeling of the viscosity of suspensions of asphaltene nanoaggregates is carried out successfully taking into consideration the solvation and clustering of nanoaggragates, and the jamming of the suspension at the glass transition volu...
Stachyose, a raffinose-family tetrasaccharide abundant in legumes, exhibits significant prebiotic and anti-nutritional activities that are intimately linked to its aqueous solvation behavior. Yet, the atomistic details of how water molecules organize...
Linamarin has been reported to have anticancer activities; however, its extraction and isolation using different solvents yield a low amount. Therefore, understanding the physical properties, such as solvents’ solubility, membrane permeability...
Nanoparticles grafted with a dense brush of hydrophilic polymers exhibit high colloidal stability. However, reversible aggregation can be triggered by an increase in temperature if the polymer is thermoresponsive, as the polymer shell partly loses it...
Nanodiamonds in water can generate solvated electrons under ultraviolet (UV) excitation, but UV light constitutes only a small portion of solar energy. To harvest solar energy in the visible range, we investigate band gap reduction via surface amino...
Deep eutectic solvents (DESs) are regarded as highly promising solvent systems for redox flow batteries. DESs, composed of choline halides (ChX, X = F−, Cl−, Br−, I−) and ethylene glycol (EG), exhibit distinct physicochemical...
Aqueous zinc-ion batteries (AZIBs) are promising for grid-scale storage due to their safety, low cost, and environmental benignity. However, water-dipole enrichment in the inner Helmholtz plane (IHP) of Zn anodes triggers hydrogen evolution, corrosio...
The small-system method (SSM) exploits the unique feature of finite-sized open systems, whose thermodynamic quantities scale with the inverse system size. This scaling enables the calculation of properties in the thermodynamic limit of macroscopic sy...
Classical molecular-dynamics simulations have been performed to examine the interplay between ubiquitin and its hydration-water sub-layers, chiefly from a vibrational-mode and IR viewpoint—where we analyse individual sub-layers characteristics....
The time needed to establish electronic resonant conditions for charge transfer in oxidized DNA has been evaluated by molecular dynamics simulations followed by QM/MM computations which include counterions and a realistic solvation shell. The solvent...
In this study, the correlated resolution-of-identity Møller–Plesset perturbation theory of second order (RIMP2) ab initio level of theory has been combined with the newly parameterised, flexible SPC-mTR2 water model to formulate an advan...
The hydrogen bonding of water and water/salt mixtures around the proline-based tripeptide model glycyl-l-prolyl-glycinamide·HCl (GPG-NH2) is investigated here by multi-wavelength UV resonance Raman spectroscopy (UVRR) to clarify the role of ion–pepti...
Diblock copolymers consisting of a hydrophilic poly(2-(methacryloyloxy)ethyl phosphorylcholine) (PMPC) block and either a cationic or anionic block were prepared from (3-(methacrylamido)propyl)trimethylammonium chloride (MAPTAC) or sodium 2-(acrylami...
We present a comprehensive femtosecond (fs) transient absorption study of the [Ge9(Hyp)3]− (Hyp = Si(SiMe3)3) cluster solvated in tetrahydrofuran (THF) with special emphasis on intra- and intermolecular charge transfer mechanisms which can be t...
Phosphorus-based materials are considered to be reliable anode materials for potassium ion batteries (PIBs) due to their high theoretical capacity but suffer from inferior cycling stability and an unstable Solid Electrolyte Interface (SEI) layer. Her...
As demand for high-performance energy storage grows across grid and mobility sectors, multivalent ion batteries (MVIBs) have emerged as promising alternatives to lithium-based systems due to their potential for higher volumetric energy density and ma...
The state of a perovskite precursor ink is set by how its solvents coordinate the precursors, yet the roles of individual solvents in green mixtures remain poorly understood. We examine how 2-methoxyethanol (2Me) and 1,3-dimethyl-2-imidazolidinone (D...
The zinc anode mainly faces technical problems such as short circuits caused by the growth of dendrite, low coulomb efficiency, and a short cycle life caused by side reactions, which impedes the rapid development of aqueous zinc-ion batteries (AZIBs)...
The results obtained both in quantum chemical computation and in solvatochromic study of pyridinium di-carbethoxy methylid (PCCM) are correlated in order to estimate the electric dipole moment in the excited state of this molecule. This estimation is...
Near-infrared spectroscopy (NIRS) is an accurate, fast and safe technique whose full potential remains to be exploited. Lichens are a paradigm of symbiotic association, with extraordinary properties, such as abiotic stress tolerance and adaptation to...
Electrons localized by water molecules are known as hydrated electrons. The composition of the aqueous environment determines their state and behavior. In this experimental and theoretical work, hydrated electrons were formed in aqueous solutions upo...
The performance degradation of sodium-ion batteries (SIBs) in extremely low-temperature conditions has faced significant challenges for energy storage applications in extreme environments. This review systematically establishes failure mechanisms tha...
Intramolecular charge transfer (ICT) of curcumin in dimethyl sulfoxide (DMSO) solution in the excited state was investigated by femtosecond electronic and vibrational spectroscopy. Excited-state Raman spectra of curcumin in the locally-excited and ch...
Advanced carbon microelectrodes, including many carbon-nanotube (CNT)-based electrodes, are being developed for the in vivo detection of neurotransmitters such as dopamine (DA). Our prior simulations of DA and dopamine-o-quinone (DOQ) on pristine, fl...
Iron single-atom catalysts (Fe-SACs) offer an atomically defined platform for peroxide-based advanced oxidation, yet their reactivity is still frequently rationalized using coordination structures measured only before or after catalysis. Such static...
Two 4-tolyl-1,2,4-triazol-1-ium methylids, namely 4-tolyl-1,2,4-triazol-1-ium-phenacylid and 4-tolyl-1,2,4-triazol-1-ium-4′-nitro-phenacylid, are studied from solvatochromic point of view in binary solvent mixtures of water with ethanol and water wit...
Characterizing the geometric and electronic structures of individual photoexcited dye molecules in solution is an important step towards understanding the interfacial properties of photo-active electrodes. The broad family of “red sensitizers” based...
In this paper, modified HZSM-5 catalysts with different ratios of chromium (Cr/HZSM-5) were synthesized and the solvent effect of gamma valerolactone (GVL) on the enhancement of levulinic acid (LA) yield was investigated. Characterization of the Cr/H...
Aqueous zinc metal batteries are promising for safe and cost-effective energy storage. However, their practical application is limited by the intrinsic instability of the Zn/electrolyte interface, including water-induced hydrogen evolution, Zn corros...
Zinc dyshomeostasis has been associated with neurodegenerative processes, but molecular-level models of Zn(II) recognition by guanidino- and biguanide-containing molecules must account for protonation, conformational flexibility, and competition with...
The 1-dithiocarboxy-2-ethoxy-1-(isoquinolin-2-yl)-2-oxoethan-1-ylid (iQTCY) zwitterionic molecule has been studied by computational and spectral means in order to establish some of its structural parameters in the ground electronic state as well as t...
Many proteins that have no known role in electron transfer processes are excellent electronic conductors. This surprising characteristic is not generally evident in bulk aggregates or crystals, or in isolated, solvated peptides, because the outer hyd...
Binary solvent mixtures of the non-ionic surfactant Triton X-100 with water, methanol, ethanol, and 1-propanol, respectively, were investigated by solvatochromic studies. The absorption spectral bands of methyl red dye, used as a solvatochromic probe...
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