Search Results (252)

The growing threat of antibiotic-resistant bacteria necessitates the development of alternative antimicrobial strategies. This study investigated the design and evaluation of novel photodynamic agents based on Rose Bengal (RB) conjugated to two plant lectins, Pisum sativum agglutinin (PSA) and Laburnum anagyroides agglutinin (LABA), for targeted photodynamic inactivation of Gram-positive and Gram-negative bacteria. Both conjugates demonstrated high singlet oxygen quantum yields compared with free RB. Antibacterial efficacy was assessed against methicillin-sensitive and methicillin-resistant Staphylococcus aureus, Escherichia coli, Pseudomonas aeruginosa, and Salmonella paratyphi B under white LED illumination. PSA-RB exhibited superior bactericidal activity against all strains, whereas LABA-RB showed strain-specific efficacy, particularly against Gram-negative species. A binary mixture of PSA-RB and LABA-RB synergistically inactivated both MSSA and MRSA at RB concentrations of 6–10 nM and light doses of 3.1–7.8 J/cm². Complete killing of E. coli and S. paratyphi B was achieved at approximately half the RB concentrations needed for individual conjugates. PSA-RB activity primarily drove the inactivation of P. aeruginosa. Uptake studies revealed significantly enhanced accumulation of lectin-conjugated RB compared to free RB, with synergistic uptake observed for the conjugate mixture. These results suggest that lectin-based RB conjugates are effective antibacterial agents for photodynamic treatment, especially via the dual-targeting method. Full article

Three derivatives of benzo-[f]-quinolinium ylids, which all underwent an intermolecular charge transfer process, were used as solvatochromic indicators to study the specific solvent–solute interactions in binary mixtures of protic–aprotic solvents with different molar ratios. The microenvironment around the solute molecules was observed via electronic absorption spectroscopy and was analyzed by employing solvation models and quantum chemical calculations. The spectral analysis suggested that the solute was preferentially solvated by the polar protic solvent, indicating a lack of synergy between the two solvents. The solvation microsphere was progressively occupied by the protic solvent, on the basis of specific solute–solvent interactions. By modeling the 1:2 (solute-coordinating solvent) complexes with explicit solvents, the binding energy for complex formation was estimated. Full article

This paper presents the design and evaluation of a fluorescent probe based on fluorescein hydrazide for the selective detection of hypochlorite (ClO⁻), bromide (Br⁻), and iodide (I⁻) ions in solution. The starting chemosensor, fluorescein hydrazide, is suitable for detecting hypochlorite anions in solution, as observed for the first time. The Br⁻ and I⁻ ions could be discovered after activating the probe with hypochlorite. Upon interaction with ClO⁻ ions, the proposed probe exhibits a significant increase in fluorescence emission, a sharp rise in absorbance, and a distinct color change, which is attributed to the conversion from the spirolactam closed form to the open form of the fluorescein ring. ClO⁻ and Br⁻ ions added together were found to brominate the probe in an acetonitrile–water mixture, resulting in a pronounced bathochromic shift in both absorption and emission spectra. Notably, the combination of ClO⁻ and I⁻ was more effective in cleaving the spirolactam ring than hypochlorite alone. Quantum chemical calculations were used to understand the detection mechanism of Br and I ions in a probe–hypochlorite mixture. The probe demonstrated exceptional selectivity and rapid response towards the target analytes, with detection limits determined to be 2.61 μM for ClO⁻, 66 nM for Br⁻, and 13 nM for I⁻. Furthermore, it successfully monitored fluctuations in ClO⁻, Br⁻, and I⁻ concentrations within complex systems, highlighting its potential application in environmental and biological monitoring. Full article

Oligo(arylene ethynylene)s (OAEs) containing 4,5-(diethynylaryl)-1,2,3-triazoles with 3(OMe) and NR₂ substituents at the 5-position and bis-1,4-dialkoxybenzene moieties as spacers at the 4-position were obtained using the retro-Favorskii reaction as a key step. The most intense fluorescence was observed for OAEs with a trimethoxyphenyl substituent in THF solutions, with a quantum yield of up to 88%. Increasing the solvent polarity had minimal effect on the emission of trimethoxyphenyl substituted derivatives. A notable red shift in emission spectra was observed with increasing solvent polarity for OAEs 10a,g containing para-dimethylaminophenyl group. Their emission spectra in aqueous organic solutions revealed that an increase in water fraction in THF/water mixtures led to a bathochromic shift in emission spectra maxima accompanied by a hypochromic effect. An increase in intensity was observed in aqueous acetonitrile and DMSO. The maximum intensity was observed in DMSO solutions containing 30% water, which is attributed to aggregate-induced emission enhancement. Dynamic light scattering data also confirmed the formation of nanoscale aggregates in aqueous organic mixtures. Full article

The total antioxidant capacity (TAC) of food products is a key parameter for assessing food quality and safety. In this work, iron-doped carbon dots (Fe-CDs) were successfully prepared using waste coffee grounds as a precursor with a satisfactory fluorescence quantum yield of 9.6%. The Fe-CDs exhibited exceptional peroxidase-like activity, which can oxidize colorless 3,3′,5,5′-tetramethylbenzidine (TMB) to form blue oxTMB. Concurrently, oxTMB induced an inner filter effect, quenching the fluorescence of Fe-CDs. After being added to antioxidants such as glutathione, ascorbic acid, and L-cysteine, the generated reactive oxygen species (ROS) are consumed, thereby preventing the oxidation of TMB. The color of the mixed solution changed from dark to light blue, accompanied by the fluorescence recovery of Fe-CDs. Nevertheless, these three antioxidants possessed remarkable differences in ROS elimination capability, which resulted in different signal responses in absorption and fluorescence, and were successfully used for constructing the colorimetric/fluorescent dual-channel sensor array. Furthermore, the sensor array signals were processed using principal component analysis to achieve simultaneous detection of glutathione, ascorbic acid, and L-cysteine, and were able to effectively discriminate between mixtures and individual antioxidants. The constructed sensor array was successfully applied for the TAC detection in various foods (including vegetables, fruit, and beverages) and for the precise differentiation of antioxidants in milk samples. Overall, the prepared sensor array exhibited outstanding potential in detecting food quality. Full article

Exhaled breath analysis is emerging as one of the most promising non-invasive strategies for the early detection of life-threatening diseases, especially lung cancer, where rapid and reliable diagnosis remains a major clinical challenge. In this study, we designed and optimized an electronic nose (e-nose) platform composed of quantum resistive vapor sensors (vQRSs) engineered by polymer-carbon nanotube nanocomposites via spray layer-by-layer assembly. Each sensor was tailored through specific polymer functionalization to tune selectivity and enhance sensitivity toward volatile organic compounds (VOCs) of medical relevance. The sensor array, combined with linear discriminant analysis (LDA), demonstrated the ability to accurately discriminate between cancer-related biomarkers in synthetic blends, even when present at trace concentrations within complex volatile backgrounds. Beyond artificial mixtures, the system successfully distinguished real exhaled breath samples collected under challenging conditions, including before and after smoking and alcohol consumption. These results not only validate the robustness and reproducibility of the vQRS-based array but also highlight its potential as a versatile diagnostic tool. Overall, this work underscores the relevance of nanocomposite chemo-resistive arrays for breathomics and paves the way for their integration into future portable e-nose devices dedicated to telemedicine, continuous monitoring, and early-stage disease diagnosis. Full article

A Bose-Fermi mixture, consisting of both bosons and fermions, exhibits distinctive quantum coherence and phase transitions, offering valuable insights into many-body quantum systems. The ground state, as the system’s lowest energy configuration, is essential for understanding its overall behavior. In this study, we introduce the Bose-Fermi Energy-based Deep Neural Network (BF-EnDNN), a novel deep learning approach designed to solve the ground-state problem of Bose-Fermi mixtures at zero temperature through energy minimization. This method incorporates three key innovations: point sampling pre-training, a Dynamic Symmetry Layer (DSL), and a Positivity Preserving Layer (PPL). These features significantly improve the network’s accuracy and stability in quantum calculations. Our numerical results show that BF-EnDNN achieves accuracy comparable to traditional finite difference methods, with effective extension to two-dimensional systems. The method demonstrates high precision across various parameters, making it a promising tool for investigating complex quantum systems. Full article

The photokinetic behavior of concomitant and independent photo- and photothermal reactions exposed to monochromatic or polychromatic irradiation, has not yet been described in photochemistry literature. The occurrence of such mixtures is reported in a wide range of fields, from living species to technologically designed devices. To address the lack of investigative tools that facilitate better understanding, quantification, and control of such parallel-reaction systems, a new holistic approach is proposed in the present study. It contributes to an effort dedicated to rationalizing photokinetics along the same criteria required for thermal kinetics. The methodology builds on a previously introduced general explicit integrated rate-law formula for single-reaction systems (whose integro-differential rate-equation is not solvable). The extension of its field of applicability to multi-component photoreactive mixtures is demonstrated in the present paper. For this purpose, a large number of combinations of both photo- and photothermal individual reactions, possessing distinctly different features, were studied in binary and ternary mixtures. The data of reactions/mixtures were generated by a fourth-order Runge–Kutta numerical integration. An excellent fitting of the species’ kinetic traces by the adapted explicit formula was obtained for all mixtures. Also, the quantification of the effects of the variation in the initial concentration of one component of the mixture, and/or the presence of inert spectator molecules in the reactor, was successfully performed. The investigative photokinetic tools proposed here are shown to be handy, efficient, and useful. The findings of the present study are also thought to expand the application possibilities of reactive photothermal systems in mixtures. Full article

With the recently acquired knowledge of the use of a multiphase mixture of precursors under electron beam irradiation (EBI), new possibilities were opened for this technique. In the present work, we obtained quantum dots, nanocrystals, nanoparticles, and grains of PbSe with a sintered appearance using a biphasic mixture of PbSe and PbSeO₃ under EBI. High-energy milling was used to obtain the biphasic mixture of precursors, which is composed of agglomerates with sizes ranging from ~400 to ~1700 nm, but nanoparticles were also present. The structural details of the biphasic mixture were studied using X-ray diffraction and the Rietveld method. The driving force of the EBI caused instantaneous physical and chemical changes due to the high internal energy of the biphasic mixture of precursors. The abrupt release of high internal energy, due to localized heating effects during EBI, gave way to the formation of multi-scale PbSe structures. Large particles with a sintered appearance formed near the electron beam impact point and in regions between ~800 nm and ~1400 nm, while well-defined faceted nanostructures were predominantly observed beyond ~1400 nm. The latter tended to be surrounded by {200} facets as the main growth direction. Furthermore, coalescence was anticipated to occur during EBI. It occurred simultaneously with the sublimation mechanism when the particle size was below the critical size of 10 nm. Multi-scale PbSe structures, obtained via EBI, are promising for developing thermoelectric devices due to their crystallinity and nanostructured features. Full article

The curing of silicone networks from dimethylsilanediol and methylsilanetriol chainbuilder–crosslinker precursor mixtures is investigated from combined quantum/molecular mechanics simulations. Upon screening different crosslinker content from 5 to 15%, we provide a series of atomic-resolution bulk models all featuring 98–99% curing degree, albeit at rather different arrangement of the chains and nodes, respectively. To elucidate the nm scale alignment of the polymer networks, we bridge scales from atomic simulation cells to graph theory and demonstrate the analyses of 3-dimensional percolation of -O-Si-O- bonds, polydimethylsiloxane branching characteristics and the interpenetration of loops. Our findings are discussed in the context of the available experimental data to relate heat of formation, curing degree and elastic properties to the molecular scale structural details—thus promoting the in-depth understanding of silicone resins. Full article

The competitive retention of pollutants in water tables determines their environmental fate and guides routes for their removal. To distinguish the fine differences in competitive binding at zeolite adsorption centers, a group of neonicotinoid pesticides is compared, relying on theoretical (energy of adsorption, orientation, charge distribution) and experimental (spectroscopic and thermogravimetric) analyses for quick, inexpensive, and reliable screening. The MOPAC/QuantumEspresso platform was used for theoretical calculation, indicating close adsorption energy values for acetamiprid and imidacloprid (−2.2 eV), with thiamethoxam having a lower binding energy of −1.7 eV. FTIR analysis confirmed hydrogen bonding, among different dipole-dipole interactions, as the dominant adsorption mechanism. Due to their comparable binding energies, when the mixture of all three pesticides is examined, comparative adsorption capacities are evident at low concentrations, owing to the excellent adsorption performance of the FAU zeotype. At higher concentrations, competition for adsorption centers occurs, with the expected thiamethoxam binding being diminished due to the lower bonding energy. The catalytic impact of zeolite on the thermal degradation of pesticides is evidenced through TG analysis, confirming the adsorption capacities found by UV/VIS and HPLC/UV measurements. Detailed analysis of spectroscopic results in conjunction with theoretical calculation, thermal profiles, and UV detection offers a comprehensive understanding of neonicotinoids’ adsorption and can help with the design of future adsorbents. Full article

Financial market forecasting remains challenging due to complex nonlinear dynamics and regime-dependent behaviors that traditional models struggle to capture effectively. This research introduces the Adaptive Financial Reservoir Network with Hypernetwork Flow (AFRN–HyperFlow) framework, a novel ensemble architecture integrating Echo State Networks, temporal convolutional networks, mixture density networks, adaptive Hypernetworks, and deep state-space models for enhanced financial time-series prediction. Through comprehensive feature engineering incorporating technical indicators, spectral decomposition, reservoir-based representations, and flow dynamics characteristics, the framework achieves superior forecasting performance across diverse market conditions. Experimental validation on 26,817 balanced samples demonstrates exceptional results with an F1-score of 0.8947, representing a 12.3% improvement over State-of-the-Art baseline methods, while maintaining robust performance across asset classes from equities to cryptocurrencies. The adaptive Hypernetwork mechanism enables real-time regime-change detection with 2.3 days average lag and 95% accuracy, while systematic SHAP analysis provides comprehensive interpretability essential for regulatory compliance. Ablation studies reveal Echo State Networks contribute 9.47% performance improvement, validating the architectural design. The AFRN–HyperFlow framework addresses critical limitations in uncertainty quantification, regime adaptability, and interpretability, offering promising directions for next-generation financial forecasting systems incorporating quantum computing and federated learning approaches. Full article

For the first time, a mixture of PbTe and Pb- and Te-oxides coated with carbon, under electron beam irradiation (EBI), was transformed into quantum dots, nanocrystals, nanoparticles and grains of PbTe with a sintered appearance. A small portion of non-stoichiometric phases was also obtained. By selecting conditions that favor the instantaneous transformation, the Gibbs free energy barrier is lowered for obtaining different PbTe structures. The driving force associated with the high-energy milling requires 4 h of processing time to reach a complete transformation, while a high-energy source kinetically affects precursor surfaces to cause an abrupt global chemical transformation instantly. Importantly, the size of the PbTe structures increases as they approach the irradiation point, implying a growth process that is affected by the local temperature reached during the EBI. Imaging after the EBI process revealed morphological variations in PbTe, which can be attractive for use in thermoelectric materials. The results of this study provide the first insights into electron-beam-induced reactions using a multiphase mixture of precursors. Therefore, it is believed that this proposal can also be applied to obtain other binary semiconductor structures, even ternary ones. Full article

Users of quantum mechanics are familiar with the concept of a statistical mixture as introduced by von Neumann, and with the use of a density operator in that context. A density operator may also be used in another situation, introduced by Landau, with a transient coupling between the two parts of a quantum bipartite system. But more than fifty years after a clarifying work by Feynman on the subject, a confusion still persists about what we call the Landau-Feynman situation. In this paper we establish that, when facing that situation, the right concept to be used is not the one of a mixed state - be it qualified as proper or improper -, but the one of entanglement. Full article