Search Results (420)

Iridium, with its excellent high-temperature chemical inertness, is a preferred cladding material for radioisotope batteries. However, its inherent room-temperature brittleness severely restricts its application. In this research, pure Ir and six Ir-W solid solutions (Ir₃₁W₁ to Ir₂₆W₆) were modeled. The effects of W on the elastic properties, generalized stacking fault energy, and bonding properties of Ir solid solution alloys were investigated by first-principles simulation, aiming to find a way to overcome the intrinsic brittleness of Ir. With the W concentration increasing from 0 to 18.75 at %, the calculated Cauchy pressure (C₁₂–C₄₄) increases from −22 to 5 GPa, Pugh’s ratio (B/G) increases from 1.60 to 1.72, the intrinsic stacking fault energy reduces from 337.80 to 21.16 mJ/m², and the unstable stacking fault energy reduces from 636.90 to 547.39 mJ/m². According to these results, it is predicted that the addition of W improves the toughness of iridium alloys. The alloying of W weakens the covalency properties of the Ir-Ir bond (the ICOHP value increases from −0.8512 to −0.7923 eV). These phenomena result in a decrease in the energy barrier for grain slip. Full article

The article describes a simple and scalable preparation of 2-monothiacalix[4]arene 7, the simplest representative of the mixed-bridged (CH₂ and S) calix[4]arenes. The synthesis is based on the condensation of linear building blocks (bisphenols), which are relatively readily available, and allows, depending on the conditions, the use of two alternative reaction routes that provide macrocycle 7 in high yield. The dynamic behavior of the basic macrocyclic skeleton was investigated using NMR spectroscopy at variable temperatures. High-temperature measurements showed that compound 7 undergoes a cone–cone equilibrium with activation free energy ΔG^# of the inversion process of 63 kJ·mol⁻¹. Interestingly, the same barrier for the oxidized sulfone derivative 14 shows a value of 60 kJ·mol⁻¹, indicating weakened hydrogen bonds at the lower rim of the calixarene. The same was also confirmed at low temperatures, when barriers to changing the direction of the cyclic hydrogen bond arrays (flip-flop mechanism) were determined (compare ΔG^# = 44 kJ·mol⁻¹ for 7 vs. ΔG^# = 40 kJ·mol⁻¹ for 14). Full article

Relaxation behavior of water confined in reverse micelles under temperature-induced micelle clustering is undertaken using broadband dielectric spectroscopy in frequency range 1 Hz–20 GHz. All microemulsion systems with sufficiently noticeable micelle water pool (water/surfactant molar ratio W > 10) depict three relaxation processes, in low, high and microwave frequencies, anchoring with relaxation of shell (bound) water, orientation of surfactant anions at water-surfactant interface and relaxation of bulk water confined in reverse micelles. The analysis of dielectric relaxation processes in AOT-based w/o microemulsions under temperature induced clustering of reverse micelles were made according to structural information obtained in NMR and conductometry experiments. The “wait and switch” relaxation mechanism was applied for the explanation of results for water in the bound and bulk states under spatial limitation in reverse micelles. It was shown that surfactant layer predominantly influences the bound water. The properties of water close to AOT interface are determined by strong interactions between water and ionic AOT molecules, which perturb water H-bonding network. The decrease in micelle size causes a weakening of hydrogen bonds, deformation of its steric network and reduction in co-operative relaxation effects. Full article

Long-term aging deteriorates asphalt’s self-healing capacity, yet the molecular mechanisms of bio-oil rejuvenation remain unclear. The fluidity and healing index of an asphalt binder were tested using a dynamic shear rheometer, and a healing model was established using molecular dynamics software to analyze the movement state. The results show that after adding the bio-oil, the healing index of aged asphalt increases significantly, lowering the optimal healing temperature by 10.1 °C. MD simulations demonstrate that bio-oil weakens van der Waals forces (with a 15.3% reduction in non-bonded energy) to enhance molecular diffusion, with a critical healing distance of 0.87 Å and aggregation at 1.11 Å. The bio-oil reduces the activation energy for healing from 4.97 kJ/mol (aged asphalt) to 3.75 kJ/mol. Molecular dynamics simulations can effectively aid scholars in understanding the asphalt healing process and movement patterns. Full article

Hydrogen, as the smallest atom and a key component of water, can penetrate minerals in various forms (e.g., atoms, molecules), significantly influencing their properties. The hydrogen diffusion behavior in corundum (α-Al₂O₃) under high pressure was systematically investigated using the DFT + NEB method. The results indicate that H atoms tend to aggregate into H₂ molecules within corundum under both ambient and high-pressure conditions. However, hydrogen predominantly migrates in its atomic form (H) under both low- and high-pressure environments. The energy barriers for H and H₂ diffusion increase with pressure, and hydrogen diffusion weakens the chemical bonds nearby. Using the Arrhenius equation, we calculated the diffusion coefficient of H in corundum, which increases with temperature but decreases with pressure. On geological time scales, hydrogen diffusion is relatively slow, potentially resulting in a heterogeneous distribution of water in the lower mantle. These findings provide novel insights into hydrogen diffusion mechanisms in corundum under extreme conditions, with significant implications for hydrogen behavior in mantle minerals at high pressures. Full article

The efficient depolymerization of lignin has become a key challenge in the preparation of high-value-added chemicals. Graphitic carbon nitride (g-C₃N₄)-based photocatalytic system shows potential due to its mild and green characteristics over other depolymerization methods. However, its inherent defects, such as a wide band gap and rapid carrier recombination, severely limit its catalytic performance. In this paper, a g-C₃N₄ modification strategy of K⁺ doping and surface alkalinization is proposed, which is firstly applied to the photocatalytic depolymerization of the lignin β-O-4 model compound (2-phenoxy-1-phenylethanol). K⁺ doping is achieved by introducing KCl in the precursor thermal polymerization stage to weaken the edge structure strength of g-C₃N₄, and post-treatment with KOH solution is combined to optimize the surface basic groups. The structural/compositional evolution of the materials was analyzed by XRD, FTIR, and XPS. The morphology/element distribution was visualized by SEM-EDS, and the optoelectronic properties were evaluated by UV–vis DRS, PL, EIS, and transient photocurrent (TPC). K⁺ doping and surface alkalinization synergistically regulate the layered structure of the material, significantly increase the specific surface area, introduce nitrogen vacancies and hydroxyl functional groups, effectively narrow the band gap (optimized to 2.35 eV), and inhibit the recombination of photogenerated carriers by forming electron capture centers. Photocatalytic experiments show that the alkalinized g-C₃N₄ can completely depolymerize 2-phenoxy-1-phenylethanol with tunable product selectivity. By adjusting reaction time and catalyst dosage, the dominant product can be shifted from benzaldehyde (up to 77.28% selectivity) to benzoic acid, demonstrating precise control over oxidation degree. Mechanistic analysis shows that the surface alkaline sites synergistically optimize the C_β-O bond breakage path by enhancing substrate adsorption and promoting the generation of active oxygen species (·OH, ·O₂⁻). This study provides a new idea for the efficient photocatalytic depolymerization of lignin and lays an experimental foundation for the interface engineering and band regulation strategies of g-C₃N₄-based catalysts. Full article

Amid growing global concerns about environmental sustainability and food security, plant-based meat substitutes have emerged as a promising alternative to conventional meat. However, current formulations, especially those based on soy protein isolate (SPI) often fail to replicate the desired texture and structural integrity. To address this limitation, this study aimed to evaluate the use of whole yeast powder (WYP) combined with SPI for producing plant-based meat analogues via high-moisture extrusion. Seven groups were designed: a control group with 0% WYP, five treatment groups with 5%, 10%, 20%, 30%, and 40% WYP, and one reference group containing 20% yeast protein powder (YPP). Although lower in protein content than yeast protein powder (YPP), whole yeast powder exhibits superior water-binding capacity and network-forming ability owing to its complex matrix and fiber content. At a 20% inclusion level, whole yeast powder demonstrated a higher fibrous degree (1.84 ± 0.02 vs. 1.81 ± 0.04), greater hardness (574.93 ± 5.84 N vs. 531.18 ± 17.34 N), and increased disulfide bonding (95.33 ± 0.92 mg/mL vs. 78.41 ± 0.78 mg/mL) compared to 20% YPP. Scanning electron microscopy (SEM) and low-field nuclear magnetic resonance (LF-NMR) revealed that whole yeast powder facilitated the formation of aligned fibrous networks and enhanced water binding. Fourier transform infrared spectroscopy (FTIR) confirmed an increase in β-sheet content (0.267 ± 0.003 vs. 0.260 ± 0.003), which contributed to improved protein aggregation. Increasing the WYP content to 30–40% led to a decline in these parameters, including a reduced fibrous degree (1.69 ± 0.06 at 40% WYP) and weakened molecular interactions (p < 0.05). The findings highlight 20% WYP as the optimal substitution level, offering superior textural enhancement and fibrous structure formation compared to YPP. These results suggest that WYP is not only a cost-effective and processing-friendly alternative to YPP but also holds great promise for scalable industrial application in the plant-based meat sector. Its compatibility with extrusion processes and ability to improve sensory and structural attributes supports its relevance for sustainable meat analogue production. Full article

Microwave dielectric ceramics are indispensable in modern communication technologies, playing a pivotal role in components such as filters, oscillators, and antennas. Among these materials, ZnAl₂O₄ ceramics have garnered attention for their excellent quality factor (Q × f) and low dielectric constant (ε_r). However, their high sintering temperature (~1650 °C) limits practical applications. This study investigates ZnAl_2-x(Zn_0.5Si_0.5)_xO₄ (ZAZS) (x = 0.1–0.9) ceramics, where [Zn_0.5Si_0.5]³⁺ substitutes Al³⁺, to reduce sintering temperature while maintaining high-performance microwave dielectric properties. ZAZS ceramics were synthesized via the solid-state reaction method and characterized for their structural, morphological, and dielectric properties. X-ray diffraction analysis confirmed the formation of a single-phase solid solution up to x = 0.8, with minor secondary phases appearing at x = 0.9. The substitution increased lattice parameters and enhanced material densification, as observed through SEM and relative density calculations. Microwave dielectric measurements showed that ZAZS ceramics achieved a maximum Q × f of 20,200 GHz and a τ_f value reduced to −62 ppm/°C at x = 0.8, while ε_r decreased from 7.90 to 6.98. Bond-valence calculations reveal that the reduction of the average Al/Zn/Si–O bond valence weakens octahedral rigidity, systematically tuning τ_f toward zero. These results demonstrate that ZAZS ceramics, with a reduced sintering temperature of 1400 °C, exhibit excellent potential for application in low-loss microwave devices. Full article

The persistent contamination of aquatic environments by heavy metals, particularly Pb²⁺, Cd²⁺, and Cu^2+, poses a serious global threat due to their toxicity, persistence, and bioaccumulative behavior. In response, low-cost and eco-friendly adsorbents are being explored, among which CaCO₃-based biocomposites derived from mollusk shells have shown exceptional performance. In this study, a hybrid biocomposite composed of poly(vinyl alcohol) (PVA) and oyster shell-derived CaCO₃ was computationally investigated using Density Functional Theory (DFT) to elucidate the electronic and structural basis for its high metal-removal efficiency. Calculations were performed at the B3LYP/6-311++G(d,p), M05-2X/6-311+G(d,p), and M06-2X/6-311++G(d,p) levels using GAUSSIAN 16. Among them, B3LYP was identified as the most balanced in terms of accuracy and computational cost. The hybridization with CaCO₃ reduced the HOMO-LUMO gap by 20% and doubled the dipole moment (7.65 Debye), increasing the composite’s polarity and reactivity. Upon chelation with metal ions, the gap further dropped to as low as 0.029 eV (Cd²⁺), while the dipole moment rose to 17.06 Debye (Pb²⁺), signaling enhanced charge separation and stronger electrostatic interactions. Electrostatic potential maps revealed high nucleophilicity at carbonate oxygens and reinforced electrophilic fields around the hydrated metal centers, correlating with the affinity trend Cu²⁺ > Cd²⁺ > Pb²⁺. Fukui function analysis indicated a redistribution of reactive sites, with carbonate oxygens acting as ambiphilic centers suitable for multidentate coordination. Natural Bond Orbital (NBO) analysis confirmed the presence of highly nucleophilic lone pairs and weakened bonding orbitals, enabling flexible adsorption dynamics. Furthermore, NCI/RDG analysis highlighted attractive noncovalent interactions with Cu²⁺ and Pb²⁺, while FT-IR simulations demonstrated the formation of hydrogen bonding (O–H···O=C) and Ca²⁺···O coordination bridges between phases. Full article

Aiming at the problems of serious pavement temperature diseases, low efficiency and high loss of ice-breaking methods, high occupancy rate of waste tires and the low utilization rate and insufficient durability of rubber particles, this paper aims to improve the service level of roads and ensure the safety of winter pavements. A pavement material with high efficiency, low carbon and environmental friendliness for active snow melting and ice breaking is developed. Firstly, NaOH, NaClO and KH550 were used to optimize the treatment of rubber particles. The hydrophilic properties, surface morphology and phase composition of rubber particles before and after optimization were studied, and the optimal treatment method of rubber particles was determined. Then, the optimized rubber particles were used to replace the natural aggregate in the polyurethane gel mixture by the volume substitution method, and the optimum polyurethane gel dosages and molding and curing processes were determined. Finally, the influence law of the road performance of RPGM was compared and analyzed by means of an indoor test, and the ice-breaking effect of RPGM was explored. The results showed that the contact angles of rubber particles treated with three solutions were reduced by 22.5%, 30.2% and 36.7%, respectively. The surface energy was improved, the element types on the surface of rubber particles were reduced and the surface impurities were effectively removed. Among them, the improvement effect of the KH550 solution was the most significant. With the increase in rubber particle content from 0% to 15%, the dynamic stability of the mixture gradually increases, with a maximum increase of 23.5%. The maximum bending strain increases with the increase in its content. The residual stability increases first and then decreases with the increase in rubber particle content, and the increase ranges are 1.4%, 3.3% and 0.5%, respectively. The anti-scattering performance increases with the increase in rubber content, and an excessive amount will lead to an increase in the scattering loss rate, but it can still be maintained below 5%. The fatigue life of polyurethane gel mixtures with 0%, 5%, 10% and 15% rubber particles is 2.9 times, 3.8 times, 4.3 times and 4.0 times higher than that of the AC-13 asphalt mixture, respectively, showing excellent anti-fatigue performance. The friction coefficient of the mixture increases with an increase in the rubber particle content, which can be increased by 22.3% compared with the ordinary asphalt mixture. RPGM shows better de-icing performance than traditional asphalt mixtures, and with an increase in rubber particle content, the ice-breaking ability is effectively improved. When the thickness of the ice layer exceeds 9 mm, the ice-breaking ability of the mixture is significantly weakened. Mainly through the synergistic effect of stress coupling, thermal effect and interface failure, the bonding performance of the ice–pavement interface is weakened under the action of driving load cycle, and the ice layer is loosened, broken and peeled off, achieving efficient de-icing. Full article

Objective: This in vitro study evaluated the effectiveness of three laser systems—diode, CO₂, and Er:YAG—for debonding composite attachments used in aligner orthodontic therapy. Materials and Methods: Fifty extracted human premolars with composite attachments were divided into five groups (n = 10): control, RT (rotary tools), diode laser (980 nm, irradiance was 4811 W/cm²), CO₂ laser (10.6 µm, irradiance 1531 W/cm²), and Er:YAG laser (2940 nm, irradiance 471.7 W/cm²). Shear bond strength (SBS) testing measured debonding forces. Enamel surface changes were evaluated using micro-CT, optical profilometry, and stereomicroscopy. The Adhesive Remnant Index (ARI) assessed residual bonding material. Results: Laser treatment increased enamel roughness (p < 0.05). Er:YAG laser caused the highest roughness (Sa = 2.03 µm) and up to 0.17 mm enamel loss but left minimal adhesive remnants and no fractures. Diode laser preserved surface smoothness with moderate bond weakening. CO₂ laser had intermediate effects. RT showed the highest SBS but resulted in greater enamel alteration. SBS was significantly reduced in the laser groups, lowest for Er:YAG (81.7 ± 45.5 MPa vs. control 196.2 ± 75.3 MPa). ARI indicated better adhesive removal in the laser-treated groups, with Er:YAG showing the highest percentage of clean enamel surfaces (67% vs. 25%). Conclusions: Er:YAG demonstrated the best balance between effective debonding and enamel preservation. Diode and CO₂ lasers also offer viable alternatives to rotary tools. Further clinical studies are recommended. Full article

The limited understanding of intermolecular interactions in deep eutectic solvents (DESs) has restricted their rational design and broader application. In this study, a series of hydrophobic DESs (HDESs) were prepared using lidocaine as the hydrogen bond acceptor and various carboxylic acids as hydrogen bond donors. Their physicochemical properties, including density, viscosity, and thermal stability, were systematically characterized. Interactions between components were evaluated through excess molar volume, viscosity deviation, and Grunberg–Nissan parameters. Strong hydrogen bonding between lidocaine and carboxylic acids was confirmed, which weakened with increasing alkyl chain length of the acids. Furthermore, as the acid content in the mixture increased, lidocaine’s ability to disrupt the intrinsic hydrogen-bonding network of the carboxylic acids decreased, thereby weakening the hydrogen bonding interactions between the components. The extraction capability of the HDESs for cobalt ions was evaluated in aqueous systems. Cobalt, a key material in lithium-ion batteries and advanced alloys, is in rising demand due to clean energy development. The lidocaine/decanoic acid (1:2) system exhibited nearly 100% extraction efficiency, surpassing conventional extractants. The hydrophobic nature of the HDESs facilitated effective phase separation and reduced solvent loss. These findings provide theoretical insights and design principles for developing high performance HDESs tailored for environmentally friendly metal recovery, particularly in battery recycling and treatment of industrial wastewater. Full article

Communities are fundamental to national development, functioning as essential social units where local cultural identity and public participation play a crucial role. However, rapid urbanization has led to a decline in interpersonal interactions, weakened community bonds, and increased social divides, which in turn reduce residents’ engagement in public affairs. This study aims to explore the relationship between cultural identity and community revitalization to promote sustainable community development. We will achieve this by analyzing the implementation experiences of two rural Taiwanese communities: Huanan Community in Gukeng, Yunlin, and Chenggong Community in Dadou, Taichung City. Using exploratory factor analysis and regression analysis as our methodologies, we seek to understand how cultural identity fosters cohesion, enhances participation, and supports sustainable development in community revitalization. Our research findings indicate that cultural identity is composed of cultural engagement, cultural belonging, and cultural integration. Conversely, community revitalization encompasses aspects of daily life, life experiences, personal economic evaluation, community industry development, and residents’ environmental awareness. The overall research framework demonstrates that cultural identity has a strong influence on community revitalization, identifying strategies to improve residents’ quality of life and foster vibrant communities. Full article

To investigate the microscopic mechanism of aging-induced “dewetting” at the matrix/filler interface in Nitrate Ester Plasticized Polyether (NEPE) propellant, this study decoupled the aging process into two factors: crosslinking density evolution and nitrate ester decomposition. Molecular dynamics (MD) simulations were employed to construct all-component matrix models and matrix/filler interface models with varying aging extents. Key parameters including crosslinking density, mechanical properties, free volume fraction, diffusion coefficients of the matrix, as well as interfacial binding energy and radial distribution function (RDF) were calculated to analyze the effects of both aging factors on “debonding”. The results indicate the following: 1. Increased crosslinking density enhances matrix rigidity, suppresses molecular mobility, and causes interfacial binding energy to initially rise then decline, peaking at 40% crosslinking degree. 2. Progressive nitrate ester decomposition expands free volume within the matrix, improves binder system mobility, and weakens nitrate ester-induced interfacial damage, thereby strengthening hydrogen bonding and van der Waals interactions at the interface. 3. The addition of a small amount of bonding agent improved the interfacial bonding energy but did not change the trend of the bonding energy with aging. Full article

This study investigates the anisotropic fracture behavior of boron-doped p-type single-crystal silicon on the (001) plane, under varying temperatures and crystallographic orientations, utilizing Vickers’ indentation experiments. Measurements performed at 25 °C, 50 °C, and 90 °C, reveal a strong dependence of mechanical properties—such as hardness, fracture toughness (K_1c), and fracture energy—on both temperature and crystallographic orientation. At room temperature, the fracture energy peaks at 7.52 J/m² along the [100] direction, with a minimum of 4.42 J/m² along the [110] direction. As the temperature rises to 90 °C, the fracture energy decreases across all orientations, where values drop to 5.13 J/m² and 3.65 J/m² for the [100] and [110] directions, respectively. In contrast to pure, undoped silicon, the unexpected reduction in fracture energy with increasing temperature is likely due to dislocations pinned by the substitutional boron dopant at elevated temperatures, as well as the weakening of atomic bonds from thermal expansion. This valuable insight is critical for designing silicon-based devices, where understanding the fracture properties at elevated operating temperatures is important for ensuring reliability and performance. Full article