Structural Properties Research Articles

ABSTRACT We report the synthesis, mesogenic, photoswitching, and computational studies of new symmetrical dimers composed of two azo-functionalised hockey stick-shaped monomeric units linked via an odd-parity alkylene spacer. The hockey stick-shaped monomer was synthesised from a 3-amino-2-methyl benzoic acid bent-core unit with imine, ester, and photochromic azo linkages. These bent molecules have methoxy groups at both ends, and a bulky lateral methyl group was added at different positions on the aromatic ring of the extended arm to examine its impact on mesophase characteristics and thermal stability. All dimers displayed a nematic phase over a wide temperature range. The position of the lateral methyl substitution on the hockey stick-shaped mesogenic dimers notably affected the nematic phase-clearing and supercooling temperatures. Photoswitching studies of the bent-core dimers were conducted under UV light and in dark conditions. Stable configurations, structural properties, chemical reactivity parameters, and UV-visible absorption spectra of these dimers were investigated using density functional theory. The impact of the chloroform on these parameters was also analysed. The simulated spectra showed a redshift in the strong absorption peak for both gas and solvent media compared to the experimental spectra. Chemical reactivity parameters showed decreased dimer reactivity in the chloroform compared to the gas medium.

ABSTRACT Solid polymer electrolytes (SPEs) incorporating nano-alumina (Al2O3) have been effectively synthesised through a conventional solvent casting technique, utilising poly(methyl methacrylate) (PMMA) as the matrix polymer with sodium bromide (NaBr) as the salt additive. Several characterisation techniques, including AC impedance spectroscopy, X-ray diffraction (XRD) and scanning electron microscopy (SEM) have been utilised in this study. Using an AC impedance analyser, the ionic conductivity for all samples was determined. The PMMA/NaBr/Al2O3 (7.5 wt%) system exhibited the highest ionic conductivity, reaching a maximum value of 1.15 × 10−3 S cm−1 at ambient temperature. XRD studies have confirmed a decrease in crystallinity, consequently indicating an increase in amorphicity in the samples. The transference number measurement for the maximum ionic conducting polymer electrolyte sample is recorded as 0.95, highlighting the predominant contribution of ions to the conduction process. A significant alteration in the surface morphology of the sample was ascertained through SEM micrographs. The primary battery characteristics of the fabricated system were evaluated by analysing its open-circuit voltage (OCV) and discharge behaviour under a 1 MΩ load.

This study employs density functional theory (DFT) to investigate the structural, electronic, transport, optical, and mechanical properties of cubic boron phosphide (c-BP), intending to elucidate its structure-property relationships. The findings reveal that c-BP exhibits an indirect bandgap of 1.93eV. The valence band maximum (VBM) shows triple degeneracy and pronounced dispersion, resulting in the formation of light-hole bands that provide additional transport channels for holes. A notably high hole mobility of 888.34 cm2·V⁻1·s⁻1 is achieved, demonstrating excellent p-type transport characteristics. Furthermore, c-BP possesses very low dielectric loss, broad optical transparency, and mechanical properties characterized by high stiffness and brittleness. This research not only deepens the mechanistic understanding of c-BP's multifunctional behavior but also provides theoretical underpinnings for the design of advanced semiconductor devices. All calculations were performed within the density functional theory (DFT) framework implemented in the CASTEP code, employing norm-conserving pseudopotentials. Structural relaxation used the GGA-PW91 functional, while electronic and optical properties were computed with the HSE06 hybrid functional.

Constructing promising amino acid hydrogel functionalized silica for mixed-mode chromatographic separation through crosslinking agent modification.

Nanodiamonds (NDs), tetrahedral carbon structures with a size ranging from 1 to 100 nm, have gained growing attention in recent years due to their distinct optical, thermal, and mechanical properties compared to other carbon nanomaterials (e.g., graphene, carbon nanotubes, carbon dots). Combined with a high surface-to-volume ratio and tunable and chemically versatile surfaces, these support broad applications across catalysis, electronics, and life sciences. Moreover, the biocompatible characteristics of NDs enable their controllable interfacial interactions with biological systems, positioning them as excellent candidates for advancing cutting-edge biomedical sciences, particularly through the engineering of efficient material biointerfaces that facilitate optimal interactions with biological systems. Among various forms of NDs, fluorescent nanodiamonds (FNDs) have emerged as some of the most impactful and rapidly advancing materials, demonstrating strong potential in ultrasensitive spin-enhanced bioimaging, high-precision biosensing, traceable drug delivery, and quantum-enabled biomedical technologies. This Review introduces the key principles underlying NDs and FNDs, including their structural properties, synthesis methods, and surface functionalization strategies. It also highlights emerging biomedical applications of NDs and FNDs, with particular emphasis on neurological disorders. Finally, the article discusses current challenges in advancing NDs as a multifunctional platform for neural therapies with translational potential toward clinical trials.

Understanding the effects of non-coordinating diluents on the physicochemical properties of localized high-concentration electrolytes (LHCEs) is essential for the rational design of battery electrolytes. In this study, we examined the effect of a hydrofluoroether (HFE), 1,1,2,2-tetrafluoroethyl 2,2,3,3-tetrafluoropropyl ether, on the liquid structure, transport properties, and electrochemical reaction kinetics of a model LHCE containing lithium bis(fluorosulfonyl)amide (LiFSA), 1,2-dimethoxyethane (DME), and HFE. Raman spectroscopy revealed that the Li+ solvation structure in the model LHCE remained largely unchanged upon dilution with HFE. The ion-pairing environment involving FSA- was also preserved, consistent with the weak coordinating ability of HFE. Although HFE did not coordinate with Li+, molecular dynamics simulations indicated strong interactions between HFE protons and FSA-, supporting its miscibility with the concentrated [LiFSA]/[DME] = 1/2 electrolyte. With increasing HFE content, viscosity decreased, while ionic conductivity reached a maximum at an intermediate LiFSA concentration owing to the trade-off between ion concentration and mobility. The diffusion coefficients increased with dilution; however, the decreasing molar conductivity/diffusivity ratio indicated a dynamic domain structure and prolonged ion-pair lifetime in the LHCEs. Electrochemical impedance analysis revealed that the charge-transfer reaction resistance at the LiMn2O4 electrode reached a minimum at an intermediate concentration ([LiFSA]/[DME]/[HFE] = 1/2/1), while the activation energy remained nearly constant. This finding indicates that HFE lowers viscosity without affecting the energy barrier for Li+ desolvation at the electrode-electrolyte interface. These findings demonstrate that non-coordinating diluents modulate the liquid structure, ion transport, and interfacial properties of LHCEs.

Simulating liquid water to an accuracy that matches its wealth of available experimental data requires both precise electronic structure methods and reliable sampling of nuclear (quantum) motion. This is challenging because applying the electronic structure method of choice, coupled cluster theory with single, double, and perturbative triple excitations [CCSD(T)] to condensed phase systems, is currently limited by its computational cost and complexity. Recent tour de force efforts have demonstrated that this accuracy can indeed bring simulated liquid water into close agreement with experiment using machine learning potentials (MLPs). However, achieving this remains far from routine, requiring large datasets and significant computational cost. In this work, we introduce a practical approach that combines developments in MLPs with local correlation approximations to enable routine CCSD(T)-level simulations of liquid water. When combined with nuclear quantum effects, we achieve agreement with experiments for structural and transport properties. Importantly, the approach also handles constant-pressure simulations, enabling MLP-based CCSD(T) models to predict isothermal-isobaric bulk properties, such as water's density maximum, in close agreement with experiment. Encompassing tests across electronic structure, datasets, and MLP architecture, this work provides a practical blueprint towards routinely developing CCSD(T)-based MLPs for the condensed phase.

WASP-69,b and KELT-11,b are two low-density hot Jupiters, which are expected to show strong atmospheric features in their transmission spectra. Such features offer valuable insights into the chemical composition, thermal structure, and cloud properties of exoplanet atmospheres. High-resolution spectroscopic observations can be used to study the line-forming regions in exoplanet atmospheres and potentially detect signals despite the presence of clouds. We aimed to detect various molecular species and constrain the chemical abundances and cloud deck pressures using high-resolution spectroscopy. We observed multiple transits of these planets with CARMENES and applied the cross-correlation method to detect atmospheric signatures. Further, we used an injection-recovery approach and retrievals to place constraints on the atmospheric properties. We detected a tentative H_2O signal for KELT-11,b but not for WASP-69,b, and searches for other molecules such as H_2S and CH_4 resulted in non-detections for both planets. By investigating the signal strength of injected synthetic models, we constrained which atmospheric abundances and cloud deck pressures are consistent with our cross-correlation results. In addition, we show that a retrieval-based approach leads to similar constraints of these parameters.

The rational design of semiconductors combining a visible-light response and efficient charge separation remains a fundamental challenge in photocatalysis. We report a lanthanide incorporation strategy to synthesize a new series of visible-light-responsive bismuth oxychlorides, LnBi2O4Cl (Ln = Lu, Yb, Er, Eu, Sm, Nd). The integration of lanthanide ions into the [Bi2O2] fluorite layer creates a triple-fluorite [Bi2LnO4] structure, inducing structural reorganization through electronic interlayer interactions. This approach enables systematic absorption edge extension from 500 to 620 nm across the series while modulating the electronic structure and halogen layer stacking via van der Waals interactions. The unique lanthanide contraction and 4f electronic configuration enhance the charge carrier dynamics, with ErBi2O4Cl exhibiting a 200-fold increased carrier lifetime, 1.21-fold higher carrier mobility, and 10-fold greater carrier density compared to pristine BiOCl. Surface photovoltage and photodeposition experiments confirm spatially separated redox centers and a 20-fold improvement in charge separation efficiency. Photocatalytic hydrogen and oxygen evolution activities follow volcano-type trends with decreasing lanthanide atomic numbers, primarily governed by the charge separation efficiency. RuOx-loaded LnBi2O4Cl (Ln = Lu, Yb, Er) achieves oxygen evolution quantum efficiencies exceeding 8% at 420 nm using Fe2+/Fe3+ redox shuttle ions, outperforming analogous bismuth oxychlorides. Finally, we demonstrate an efficient Z-scheme system using SrTiO3:Rh and ErBi2O4Cl for overall water splitting. This work establishes lanthanide incorporation as a generalized strategy for designing high-performance, visible-light-responsive layered photocatalysts through the periodic regulation of their structural and electronic properties.

The lexicon adapts to competing communicative pressures: Explaining patterns of word similarity.

Abstract Polyolefin dominates global plastic production due to their cost-effectiveness and versatile performance, yet their environmental persistence and low recycling pose critical challenges on sustainability. Conventional recycling methods of inert native polyolefins face fundamental limitations including toxic byproduct generation and energy-intensive process. This review examines advances on sustainable polyolefins bearing weak bonds in terms of synthesis, chemical transformation and recycling. By incorporating cleavable bonds into the polymer backbone, traditionally persistent polyolefin retains essential mechanical properties while enabling designed deconstruction under mild conditions. We critically unify advances across three aspects: synthetic approaches for weak bond integration; polyolefin main-chain post-modification and transformation; chemical recycling of polyolefin. Recent breakthroughs demonstrate viable routes to sustainable polyolefins. Challenges in structure–property–degradability balancing are analyzed, with future directions emphasizing highly controlled degradation, backbone structure optimization, and precise control on polymer chain structure. This paradigm shift toward degradable-by-design polyolefin offers a roadmap to decouple plastic production from fossil dependence while addressing global plastic recycling.

High energy X-ray diffraction (HEXRD) has emerged as a pivotal technique for examining the structural properties of molten salts, which play vital roles in various high-temperature applications such as energy storage, nuclear reactors, and metallurgy. This review provides a comprehensive analysis of recent progress in HEXRD studies of various molten salt systems, including molten halide salts, their mixtures and salts with molecular anions, focusing on insights into their atomic-scale arrangements. Additionally, we discuss methodological advancements that have improved the resolution and accuracy of HEXRD measurements, as well as recent developments in computational simulations such as machine learning interatomic potentials (MLIPs) for interpreting results. This review aims to serve as a valuable resource for researchers in this field, offering a detailed overview of the progress of HEXRD studies of molten salts and suggesting pathways for further exploration.

The comprehensive structure, stress, and optical property correlation of high performance x-ray multilayer (ML) mirrors based on Mo/Si and W/B4C material systems is systematically investigated for hard x-ray applications in the 10–20 keV range. All MLs are deposited by magnetron sputtering with carefully tuned periodicities and number of layer pairs to optimize for either high photon flux or high spectral resolution. Structural properties are probed using x-ray reflectivity and diffuse scattering, while residual stress and crystallite characteristics of metallic layer are analyzed by grazing incidence x-ray diffraction. The Mo/Si MLs, with relatively large periods (∼6.53 and 9.43 nm), exhibit interlayer formation and demonstrate high reflectivity up to ∼92% along with very high integrated reflectivity, making them suitable for high-flux applications. In contrast, short and ultra-short period (∼3.74 and 1.85 nm) W/B4C MLs show sharp interfaces, supporting their use in high-resolution optics with relative energy resolution down to ∼1.2%.

Microbial infections are a major healthcare challenge, exacerbated by rising antibiotic resistance. This study aims to synthesize and characterize silver-based nanoparticles (Ag2O and Ag NPs) via conventional and green routes using Corchorus olitorius leaf extract. Structural, optical, and antibacterial properties were analyzed using XRD, FTIR, and UV-Vis spectroscopy. Antibacterial efficacy was evaluated through disc diffusion, MIC, MBC, and biofilm inhibition assays. Statistical analysis was performed using two-way ANOVA to ensure result reliability. The XRD analysis confirmed that S1 (conventional synthesis) consists of cubic Ag2O, while S2 (uncalcined green-synthesized NPs) and S3 (calcined green-synthesized NPs) exhibit cubic metallic Ag. The crystallite size increased from S2 (16.11 nm) to S3 (31.73 nm), with improved crystallinity (S3: 93.58%). SEM images revealed that green-synthesized nanoparticles (S2, S3) were more uniform and well-dispersed compared to S1. TG analysis indicated that calcination effectively removed organic residues, enhancing nanoparticle stability. Antibacterial tests demonstrated strong activity against E. coli and B. cereus, with S1 showing the highest inhibition. MIC and MBC values confirmed the bacteriostatic, and bactericidal nature of all samples, with S2 exhibiting the strongest effect on B. cereus. Antibiofilm results showed that all samples inhibited biofilm formation, particularly at high concentrations. Overall, green synthesis produced highly crystalline Ag NPs with enhanced stability and antimicrobial efficacy. Calcination further improved crystallinity and reduced defects, making S3 the most stable. These findings highlight the potential of Ag NPs for biomedical and environmental applications, with synthesis conditions significantly influencing their structural and biological properties.

Abstract This work investigated the phase composition and structural properties of spent bleaching earth, a harmful waste material used for filtering edible oil. The phase composition and structural properties were investigated through heat treatment from room temperature to 1000°C, using X‐ray diffraction with Rietveld refinement. The findings revealed that spent bleaching earth contains montmorillonite, β‐tridymite, β‐cristobalite, α‐quartz and aluminosilicates. Also, it was determined that the oil remnant from the industrial process is strongly adhered to the amorphous silica and plays a critical role during the phases' recrystallization. Results show a complex phase evolution as the calcination temperature increases. Montmorillonite partially decomposes above 900°C into aluminosilicates and tridymite transforms to cristobalite. Furthermore, aluminosilicates of the type Al 2 SiO 5 are promoted when the temperature is higher than 1000°C. This behavior is explained by the interactions between organic and inorganic components. The structural changes endow the spent bleaching earth with new and interesting properties, making it a promising candidate for the building industry.

The growing demand of the cereal market, which demands quality products at low cost, has driven the development of new, more accessible wheat varieties. This study evaluated the technological quality of flours obtained from three new wheat varieties produced in Andahuaylas: Espigón de Oro (EOVF), the Gavilón (GVF), and the Andino (AVF) varieties, comparing them with a widely used plain flour (PF). Their proximate parameters, rheological, thermal, and structural properties, elemental composition, and functional groups were analyzed. The local flours (EOVF, GVF, and AVF) presented similar carbohydrate and fat contents, but higher ash, and lower moisture and protein content than plain flour. The rheology and thermal stability showed limitations associated with a less consistent dough and a more fragile structure, indicating lower gluten quality. Differential scanning calorimetry found gelatinization temperatures between 53.42 °C and 57.12 °C, with energy requirements (ΔH) of 1.08 to 1.23 J/g, while thermographic analysis revealed that component degradation began at 150 °C. Scanning electron microscopy micrographs revealed starch granules with varied shapes and a trimodal distribution. Elemental analysis showed a good energy contribution, with 47.9–54.6% carbon and 45.2–51.5% OH. The FT-IR spectra showed similar functional profiles among all the flours. These results suggest that flours from new wheat varieties have a low energy requirement for cooking, making them ideal for extrusion processes and for products with a soft and light texture. They also represent an excellent alternative to commercial flour for developing functional, infant, and easily digestible foods.

Lattice structures have garnered extensive attention for their lightweight properties and high-energy absorption capacity. The inlaid lattice structure, comprising interconnected unit cells, enhances mechanical behavior through inlaying. AlSi10Mg powder served as the material, and FB/BF inlaid lattice structures incorporating body-centered cubic (BCC) and face-centered cubic (FCC) unit cells were fabricated via selective laser melting. Mechanical properties and fracture modes were subsequently analyzed. Results indicate that reducing strut diameter degrades the mechanical properties of FB and BF structures. The BF structure decreases to <68% of its original properties, while FB retains >86% when the BCC-strut diameter is reduced. FB exhibits superior mechanical properties, with maximum yield strengths of 112 MPa (FB) and 105 MPa (BF), exceeding those of uniform BCC structures at identical relative densities. Under compression, the structure fails initially through layer-by-layer fracture, then fractures at ∼45°, showing a mixed fracture mode characterized predominantly by ductile fracture with a minor contribution of brittle fracture.

In this paper, we study the detour eccentric sum index (DESI) to obtain the Quantitative Structure–Property Relationship (QSPR) for different molecular structures. We establish theoretical bounds for this index and compute its values across fundamental graph families. Through correlation analyses between the physicochemical properties of molecular structures representing anti-malarial and breast cancer drugs, we show the high predictive value of two topological parameters, detour diameter (DD) and detour radius (DR). Specifically, DR shows strong positive correlations with boiling point, enthalpy, and flash point (up to 0.94), while DD is highly correlated with properties such as molar volume, molar refraction, and polarizability (up to 0.97). The DESI was then selected for detailed curvilinear regression modeling and comparison against the established eccentric distance sum index. For anti-malarial drugs, the second-order model yields the best fit. The DESI provides optimal prediction for boiling point, enthalpy, and flash point. In breast cancer drugs, the second-order model is again favored for properties except for melting point, best described by a third-order model. The results highlight how well the index captures subtle structural characteristics.

In this study, β-glucan extraction was optimized from the Pichia kudriavzevii M10 strain, which was randomly selected from five yeast candidates (M5, M10, M13, M16, and M57). The goal was not only to maximize extraction yield but also to thoroughly characterize the structural and functional properties of the obtained β-glucan. β-glucan yields from cell walls were evaluated under optimized extraction conditions (inoculation, autolysis, hot water, sonication, and protease). Among the five yeast strains initially screened, P. kudriavzevii M13 exhibited the highest β-glucan content (87.8%) and was therefore selected for the optimization process and further analysis of its prebiotic properties. Fermentability of β-gluM13 by Ligilactobacillus plantarum GD2, Bifidobacterium bifidum A12, and Saccharomyces cerevisiae BD1 was assessed. Viability of these strains increased in media with β-gluM13 as the sole carbon source compared to controls. Lactobacillus Growth-Promoting (LGP), Bifido Growth-Promoting (BGP), and Yeast Growth-Promoting (MGP) activities of β-gluM13 at 0.5-10mg/mL were compared with inulin. The highest LGP, BGP, and MGP activity were designated in the media containing 10mg/mL (9.4 ± 0.1 log CFU/mL), 5mg/mL (9.4 ± 0.1 log CFU/mL), and 10mg/mL (9.4 ± 0.3 log CFU/mL) β- gluM13, respectively. Antioxidant activity of β-gluM13 (0.2-50mg/mL) was measured via DPPH (2,2-diphenyl-1-picrylhydrazil) assay, showing lower activity than ascorbic acid. Gastrointestinal stability was tested in simulated gastric and bile fluids; β-gluM13 exhibited minimal hydrolysis (1.14% at 5mg/mL, pH 2, 180min; 1.16% at 10mg/mL, 0.5% bile). β-gluM13's notable LGP, BGP, and MGP activities, moderate antioxidant properties, and gastrointestinal stability suggest its potential for gut health and functional food applications.

Available reports focus mostly on the effects of post-fermentation sludge (digestate) on soil organic carbon level, soil chemistry, and microbiology, and little is known about the impact on soil structural and mechanical properties. Therefore, the influence of different rates of digestate (1-15%) on the structure and strength of several soils, varying in grain size composition, pH, and organic matter content, was studied. The effects were analyzed by scanning electron microscopy, nitrogen adsorption, mercury porosimetry, bulk density, and mechanical stability tests. Organic sludge usually increased total porosity, average pore diameter, total pore volume, and diminished bulk density of all soil aggregates. Digestate addition significantly decreased the specific surface area of most clayed soils of the highest initial surface. The application of digestate increased the strength of initially most fragile sandy soil aggregates. The more intensive positive changes in the pore and surface characteristics and increase in mechanical strength of sandy soils highlighted the potential of the digestate application to enhance the stability and structure of less productive areas.