Search Results (529)

A series of orange-red emitting Li₆Y(BO₃)₃: Sm³⁺ (LYBO: Sm³⁺) phosphors were produced via the high temperature solid-state method. The structure, morphology, element distribution and photoluminescent behavior of these phosphors were thoroughly examined. XRD analysis confirmed that all samples exhibited a pure phase. Under 404 nm excitation, the emission spectra included four distinct transitions of Sm³⁺, attributed to ⁴G_5/2→⁶H_5/2 (565 nm), ⁴G_5/2→⁶H_7/2 (613 nm), ⁴G_5/2→⁶H_9/2 (647 nm) and ⁴G_5/2→⁶H_11/2 (708 nm). The ideal doping level for LYBO: xSm³⁺ is x = 0.05, and the concentration quenching primarily stems from electric dipole–dipole interactions among the ions. As the amount of Sm³⁺ dopant was increased, the fluorescence lifetime decreased. The CIE indicates that LYBO: 0.05Sm³⁺ is located in the orange-red region, exhibiting a high color purity (99%) and low color temperature (1711 K). The phosphor demonstrated excellent thermal stability and its activation energy was 0.3238 eV. In summary, LYBO: Sm³⁺ is a potential orange-red phosphor that can be coated onto near-ultraviolet chips suitable for W-LEDs. Full article

We propose a new expression of the cooperative decay rate of a one-dimensional chain of N two-level atoms in the single-excitation configuration. From it, the interference nature of superradiance and subradiance arises naturally, without the need to solve the eigenvalue problem of the atom–atom interaction Green function. The cooperative decay rate can be interpreted as the imaginary part of the expectation value of the effective non-Hermitian Hamiltonian of the system, evaluated over a generalized Dicke state of N atoms in the single-excitation manifold. Whereas the subradiant decay rate is zero for an infinite chain, it decreases as $1/N$ for a finite chain. A simple approximated expression for the cooperative decay rate is obtained as a function of the lattice constant d and the atomic number N. The results are obtained first for the scalar model and then extended to the vectorial light model, assuming all the dipoles aligned. Full article

Tutton salts form an isomorphic crystallographic family that has been intensively investigated in recent decades due to their attractive thermal and optical properties. In this work, we report four mixed Tutton crystals (obtained by the slow solvent evaporation method) with novel chemical compositions based on K₂V_1−xM’_x(SO₄)₂(H₂O)₆, where M’ represents Co, Ni, Cu, and Zn, aiming at thermochemical energy storage applications. Their structural and thermal properties were correlated with theoretical studies. The crystal structures were solved by powder X-ray diffraction using the Rietveld method with similar compounds. All of the samples crystallized in monoclinic symmetry with the P2₁/a-space group. A detailed study of the intermolecular interactions based on Hirshfeld surfaces and 2D fingerprint mappings showed that the main interactions arise from hydrogen bonds (H∙∙∙O/O∙∙∙H) and dipole–ion (K∙∙∙O/O∙∙∙K). On the other hand, free space percentages in the unit cells determined by electron density isosurfaces presented low values ranging from 0.53 (V–Ni) to 0.81% (V–Cu). The thermochemical findings from thermogravimetry, a differential thermal analysis, and differential scanning calorimetry indicate that K₂V_0.47Ni_0.53(SO₄)₂(H₂O)₆ salt is the most promising among mixed salts (K₂V_1−xM’_x(SO₄)₂(H₂O)₆) for heat storage potential, achieving a low dehydration temperature (≈85 °C), high dehydration enthalpy (≈360 kJ/mol), and high energy storage density (≈1.84 GJ/m³). Full article

This paper presents a new application of a lanthanum oxide (III)-modified carbon paste electrode (La_OX/CPE) for dopamine (DP) detection in the presence of ascorbic acid (AA). The presence of cetyl trimethyl ammonium bromide (CTAB) facilitated the La_OX/CPE electrode’s ability to detect DP amidst AA interference, resulting in a substantial 70.0% increase in the anodic peak current for DP when compared to the unmodified carbon paste electrode (CPE). CTAB enabled clear separation of the anodic peaks for DP and AA by nearly 0.2 V, despite their initially overlapping potential values, through the ion–dipole interaction of AA and CTAB. The electrode was characterized using cyclic voltammetry (CV) and energy-dispersive spectroscopy (EDS). The method demonstrated a detection limit of 0.06 µmol/L with a relative standard deviation (RSD) of 6.0% (n = 15). Accuracy was assessed through the relative error and recovery percent, using urine samples spiked with known quantities of DP. Full article

This study introduces an innovative energy harvesting system designed for industrial applications such as fluid pipelines, air conditioning ducts, sewer systems, and subsea oil pipelines. The system integrates magneto-electric flow coupling and utilizes a dynamic vibration absorber (DVA) to mitigate the vibrations induced by fluid flow while simultaneously harvesting energy through magnetic dipole–dipole interactions in a vibration energy harvester (VEH). The theoretical models, based on Hamilton’s Principle and the Biot–Savart Law, were validated through comprehensive experiments. The results indicate the superior performance of the small-magnet system over the large-magnet system in both damping and power generation. The study analyzed the frequency response and energy conversion efficiency across different parameters, including the DVA mass, spring constant, and placement location. The experimental findings demonstrated significant vibration reduction and increased voltage output, validating the theoretical model. This research offers new avenues for energy harvesting systems in pipeline infrastructures, potentially enhancing energy efficiency and structural integrity. Full article

Amorphous Indomethacin has enhanced bioavailability over its crystalline forms, yet amorphous forms can still possess a wide variety of structures. Here, Empirical Potential Structure Refinement (EPSR) has been used to provide accurate molecular models on the structure of five different amorphous Indomethacin samples, that are consistent with their high-energy X-ray diffraction patterns. It is found that the majority of molecules in amorphous Indomethacin are non-bonded or bonded to one neighboring molecule via a single hydrogen bond, in contrast to the doubly bonded dimers found in the crystalline state. The EPSR models further indicate a substantial variation in hydrogen bonding between different amorphous forms, leading to a diversity of chain structures not found in any known crystal structures. The majority of hydrogen bonds are associated with the carboxylic acid group, although a significant number of amide hydrogen bonding interactions are also found in the models. Evidence of some dipole–dipole interactions are also observed in the more structurally ordered models. The results are consistent with a distribution of Z-isomer intramolecular type conformations in the more disordered structures, that distort when stronger intermolecular hydrogen bonding occurs. The findings are supported by ¹H and ²H NMR studies of the hydrogen bond dynamics in amorphous Indomethacin. Full article

The interaction between different types of substituents in dicarbollide ligands and their influence on the stabilization of various rotational conformers (rotamers) of transition metal bis(dicarbollide) complexes [3,3′-M(1,2-C₂B₉H₁₁)₂]⁻ are considered. It has been shown that the formation of intramolecular CH···X hydrogen bonds between dicarbollide ligands is determined by the size of the proton acceptor atom X rather than its electronegativity. Due to the stabilization of rotamers with different dipole moments, intramolecular hydrogen bonds between ligands in transition metal bis(dicarbollide) complexes can have a significant impact on the biological properties of their derivatives. In the presence of external complexing metals, weak intramolecular CH···X hydrogen bonds can be broken to form stronger X—>M donor-acceptor bonds. This process is accompanied by the mutual rotation of dicarbollide ligands and can be used in sensors and molecular switches based on transition metal bis(dicarbollide) complexes. Full article

The electronic absorption spectral characteristics of cycloimmonium ylids with a zwitterionic structure have been analyzed in forty-three solvents with different hydrogen bonding abilities. The two ylids lack fluorescence emission but are very dynamic in electronic absorption spectra. Using the maximum of the ICT band, the goal was to establish an accurate relationship between the shift of the ICT visible band and the solvent parameters and to estimate two of the descriptors of the first (the) excited state: the dipole moment and the polarizability. Two procedures were involved: the variational method and the relationships of the Abe model. The results indicate that the excited state dipole moment of the two methylids decreases in the absorption process in comparison with the ground state. The introduction of a correction term in the Abe model that neglects the intermolecular H-bonding interactions leads to a more accurate determination of the two descriptors. The strong solvatochromic response of both ylids has been further applied in distinguishing the solvents as a function of their specific parameters. Principal component analysis was applied to five selected properties, including the maximum of the charge transfer band. The results were further applied to discriminate several binary solvent mixtures. Full article

Recirculating aquaculture systems (RASs) offer significant advantages in aquaculture by markedly decreasing water usage and increasing culture density. A vital component within a RAS is the filler material, which serves as a surface for microbial colonization. Effective microbial treatment is crucial for the efficient operation of a RAS as it assists in purifying the wastewater generated within the system. Nevertheless, traditional fillers often show low efficiency in biofilm formation. The commercial silicon carbide used in this study is a foam ceramic filter with a density of about 0.4–0.55 g/cm³, a number of holes of about 10, and a through porosity of 80.9%, with a diameter of about 5 cm. This research investigates the utilization of a titanium dioxide–silicon carbide (TiO₂-SiC) composite filler to improve the purification efficiency of ammonia nitrogen and chemical oxygen demand (COD) in aquaculture wastewater. The study involved the application of titanium dioxide films onto the surface of silicon carbide to produce the composite filler. This method takes advantage of the dipole interaction between titanium dioxide and microorganisms, which enhances biofilm culturing efficiency on the silicon carbide surface. The performance of three different fillers was assessed for their ability to purify aquaculture wastewater. Results showed that the TiO₂-SiC composite filler was 1.67 times more effective in removing COD and 1.07 times more effective in removing ammonia nitrogen compared to using silicon carbide alone. These results demonstrate that the incorporation of a titanium dioxide coating substantially boosts the microbial colonization efficiency of silicon carbide, thereby enhancing the overall wastewater purification efficiency in RAS. Full article

Focusing on elastic neutrino–electron scattering events, we explore the prospect of constraining new physics beyond the Standard Model at the DUNE Near Detector (ND). Specifically, we extract the attainable sensitivities for motivated scenarios such as neutrino generalized interactions (NGIs), the sterile neutrino dipole portal and unitarity violation. We furthermore examine the impact of the $\tau$-optimized flux at the DUNE-ND and compare our results with those obtained using the standard CP-optimized flux. We find that our present analysis is probing a previously unexplored region of the parameter space, complementing existing results from cosmological observations and terrestrial experiments. Full article

Herein, we propose an analytical approach based on intermolecular fluorescent resonant energy transfer (FRET) pairs for the visualization of specific enzyme activity in model biomembranes and in living cells. Cell visualizations with fluorescent confocal laser microscopy usually rely on fluorescent probes, such as Fluorescein isothiocyanate (FITC), Alexa488, Tetramethylrhodamine isothiocyanate (TRITC) and many others. However, for more specific tasks, such as the detection of certain enzymatic activity inside the living cell, the toolbox is quite limited. In the case of enzyme-hydrolases for example, the choice is limited to organic molecules comprising a fluorescent dye (typically, 4-methylumbelliferone (MUmb) or 7-amino-4-methylcoumarin (AMC) derivatives) and a fluorescence quencher, bound via an enzyme-sensitive linker—so that when the linker is degraded, the fluorescent signal increases. Unfortunately, both MUmb and AMC are quenched and have a relatively low quantum yield in cells, and their excitation and emission ranges overlap with that of intracellular fluorophores, often producing a strong background noise. R6G, on the other hand, has excellent quantum yield apart from intracellular fluorophores, but there are no efficient quenchers that could be chemically linked to R6G. Herein, we show that R6G is able to form intermolecular FRET pairs with MUmb or AMC, with the latter serving as fluorescence donors. This yields a combination of R6G’s excellent fluorescence properties with a possibility to use an enzyme-sensitive linker in MUTMAC or AMC derivatives. This phenomenon was initially discovered in a model system, reversed micelles, where the donor, the acceptor, and the enzyme are forced to be in close proximity to each other, so that proximity could serve as an explanation for the intermolecular FRET effect. Surprisingly enough, the phenomenon has been reproduced in living cells. Moreover, we were able to create working intermolecular donor–acceptor FRET pairs for several different enzymes, including chymotrypsin, phosphatase, and asparaginase. This appears counterintuitive, as besides the overlap of the emission spectra of the donor and the absorption spectra of the acceptor, there are other criteria for the FRET effect, including the convergence of two fluorophores at a distance of about 1–10 nm, and the orientation of their dipoles at a certain angle, which is difficult to imagine in a bulk system like a living cell. We hypothesize that FRET-enabling donor–acceptor interaction may be taking place at the inner surface of the lipid bilayer, to which both donor and acceptor molecules would likely have an affinity. This hypothesis would require a more detailed investigation. Therefore, we have shown that the method suggested has good potential in the visualization of enzyme functioning inside living cells, which is often a challenging task. Shifting of the fluorescence signal to the long-wavelength region would increase the signal selectivity, making it easily distinguishable from autofluorescence. Full article

Highly intense bunches of protons and ions with energies of several MeV/u can be generated with ultra-short laser pulses focused on solid targets. In the most common interaction regime, target normal sheath acceleration, the spectra of these particles are spread over a wide range following a Maxwellian distribution. We report on the design and testing of a magnetic chicane for the selection of protons within a limited energy window. This consisted of two successive, anti-parallel dipole fields generated by cost-effective permanent C-magnets with customized configuration and longitudinal positions. The chicane was implemented into the target vessel of a petawatt laser facility with constraints on the direction of the incoming laser beam and guidance of the outgoing particles through a vacuum port. The separation of protons and carbon ions within distinct energy intervals was demonstrated and compared to a ray tracing code. Measurements with radiochromic film stacks indicated the selection of protons within [2.4, 6.9] MeV, [5.0, 8.4] MeV, or ≥6.9 MeV depending on the lateral dispersion. A narrow peak at 4.8 MeV was observed with a time-of-flight detector. Full article

The epidermal growth factor receptor (EGFR) is a pivotal target in cancer therapy due to its significance within the tyrosine kinase family. EGFR inhibitors like AG-1478 and PD153035, featuring a 4-anilinoquinazoline moiety, have garnered global attention for their potent therapeutic activities. While pre-clinical studies have highlighted the significant impact of halogen substitution at the C3’-anilino position on drug potency, the underlying mechanism remains unclear. This study investigates the influence of halogen substitution (X = H, F, Cl, Br, I) on the structure, properties, and spectroscopy of halogen-substituted 4-anilinoquinazoline tyrosine kinase inhibitors (TKIs) using time-dependent density functional methods (TD-DFT) with the B3LYP functional. Our calculations revealed that halogen substitution did not induce significant changes in the three-dimensional conformation of the TKIs but led to noticeable alterations in electronic properties, such as dipole moment and spatial extent, impacting interactions at the EGFR binding site. The UV–visible spectra show that more potent TKI-X compounds typically have shorter wavelengths, with bromine’s peak wavelength at 326.71 nm and hydrogen, with the lowest IC50 nM, shifting its lambda max to 333.17 nm, indicating a correlation between potency and spectral characteristics. Further analysis of the four lowest-lying conformers of each TKI-X, along with their crystal structures from the EGFR database, confirms that the most potent conformer is often not the global minimum structure but one of the low-lying conformers. The more potent TKI-Cl and TKI-Br exhibit larger deviations (RMSD > 0.65 Å) from their global minimum structures compared to other TKI-X (RMSD < 0.15 Å), indicating that potency is associated with greater flexibility. Dipole moments of TKI-X correlate with drug potency (ln(IC50 nM)), with TKI-Cl and TKI-Br showing significantly higher dipole moments (>8.0 Debye) in both their global minimum and crystal structures. Additionally, optical spectral shifts correlate with potency, as TKI-Cl and TKI-Br exhibit blue shifts from their global minimum structures, in contrast to other TKI-X. This suggests that optical reporting can effectively probe drug potency and conformation changes. Full article

The behavior of polyzwitterions, constituted by dipole-like zwitterionic monomers, is significantly different from that of uniformly charged polyelectrolytes. The origin of this difference lies in the intrinsic capacity of polyzwitterions to self-associate intramolecularly and associate with interpenetrating chains driven by dominant dipolar interactions. Earlier attempts to treat polyzwitterions implicitly assume that the dipoles of zwitterion monomers are randomly oriented. At ambient temperatures, the dipolar zwitterion monomers can readily align with each other generating quadrupoles and other multipoles and thus generating heterogeneous structures even in homogeneous solutions. Towards an attempt to understand the role of such dipolar associations, we present a mean field theory of solutions of polyzwitterions. Generally, we delineate a high-temperature regime where the zwitterion dipoles are randomly oriented from a low-temperature regime where quadrupole formation is significantly prevalent. We present closed-form formulas for: (1) Coil-globule transition in the low-temperature regime, the anti-polyelectrolyte effect of chain expansion upon addition of low molar mass salt, and chain relaxation times in dilute solutions. (2) Spontaneous formation of a mesomorphic state at the borderline between the high-temperature and low-temperature regimes and its characteristics. A universal law is presented for the radius of gyration of the microgel, as a proportionality to one-sixth power of the polymer concentration. (3) Swelling equilibrium of chemically cross-linked polyzwitterion gels in both the high temperature and low-temperature regimes. Addressing the hierarchical internal dynamics of polyzwitterion gels, we present a general stretched exponential law for the time-correlation function of gel displacement vector, that can be measured in dynamic light scattering experiments. The present theory is of direct experimental relevance and additional theoretical developments to all polyzwitterion systems, and generally to biological macromolecular systems such as intrinsically disordered proteins. Full article

The origin of nuclear magnetic shielding in diamagnetic molecules is discussed, pointing out various contributions to the shielding from electrons and the effects of intra- and intermolecular interactions. In NMR practice, chemical shifts are determined first as the measure of shielding in observed samples. The descriptions of shielding and chemical shifts are not fully consistent. Gas phase studies permit the withdrawal of intermolecular contributions from shielding and obtaining the magnetic shielding data in isolated molecules. The shielding determination in molecules is possible using at least three methods delivering the reference shielding standards for selected nuclei. The known shielding of one magnetic nucleus can be transferred to other nuclei if the appropriate nuclear magnetic moments are available with satisfactory accuracy. It is possible to determine the nuclear magnetic dipole moments using the most advanced ab initio shielding calculations jointly with the NMR frequencies measurements for small-sized isolated molecules. Helium-3 gas is postulated as all the molecules’ primary and universal reference standard of shielding. It can be easily applied using common deuterium lock solvents as the secondary reference standards. The measurements of absolute shielding are available for everyone with the use of standard NMR spectrometers. Full article