62 Results Found

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...

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...

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, ΔsolHo, depends on the s...

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...

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...

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...

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 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)...

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...

Aryldiazonium, ArN2+, ions decompose spontaneously through the formation of highly reactive aryl cations that undergo preferential solvation by water, showing a low selectivity towards the nucleophiles present in their solvation shell. In this work,...

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...

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...

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...

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...

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...

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 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...

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...

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...

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...

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...

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...

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...

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...

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...

Models of interaction between a poly(N-vinyl-2-pyrrolidone) macromolecule and a fragment of Iβ-cellulose were built in a vacuum and water environment. The models were made to interpret the mechanism of interaction of the polymer and cellulose nanocry...

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...

Amphotericin B (AmB) and Nystatin (Nys) are the drugs of choice for treatment of systemic and superficial mycotic infections, respectively, with their full clinical potential unrealized due to the lack of high therapeutic index formulations for their...

Chitin and chitosan, abundant biopolymers derived from the shells of crustaceans and the cell walls of fungi, have garnered considerable attention in pharmaceutical circles due to their biocompatibility, biodegradability, and versatile properties. De...

The efficient dispersion of single-walled carbon nanotubes (SWCNTs) has been the subject of extensive research over the past decade. Despite these efforts, achieving individually dispersed SWCNTs at high concentrations remains challenging. In this st...

Four carbanion monosubstituted p-aryl-1,2,4-triazol-1-ium methylids are subjected to a comparative study between their spectral and quantum-mechanical parameters in order to obtain more information about their structural features in hydroxyl solvents...

Sound affects the medium it propagates through and studies on biological systems have shown various properties arising from this phenomenon. As a compressible media and a “collective mirror”, water is influenced by all internal and extern...

Hydrated anatase (101) titanium dioxide surfaces with oxygen vacancies have been studied using a combination of classical and ab initio molecular dynamics simulations. The reactivity of surface oxygen vacancies was investigated using ab initio calcul...

We present an on-line database of all-atom force-field parameters and molecular properties of compounds with antimicrobial activity (mostly antibiotics and some beta-lactamase inhibitors). For each compound, we provide the General Amber Force Field p...