Search Results (2,155)

To investigate the effect of liquid-phase laser ablation on the hardness of WC-Co cemented carbide, this study performed hardness testing, elemental distribution analysis, and XRD phase analysis. The influence of ablation times on the hardness, elemental distribution, and phase composition of WC-Co cemented carbide was examined, and a model describing the hardness evolution mechanism under liquid-phase laser ablation was proposed. The results demonstrated that the hardness of WC-Co cemented carbide increased with the number of ablations. After 14 ablation times, the maximum hardness reached 2800 HV, representing an increase of 51%–56% compared to the matrix hardness. As the number of ablations increased, the content of ditungsten carbide (W₂C) and tungsten carbide (WC) in the cemented carbide increased, the WC grain size decreased, the dislocation density increased, and the distribution became more uniform. The refinement of WC grains and the elevated dislocation density facilitated stronger intergranular bonding, thereby significantly enhancing the material’s hardness. This study provides theoretical guidance for improving the surface mechanical properties of WC-Co cemented carbide tools through liquid-phase laser ablation. Full article

Many bcc refractory alloys show excellent high-temperature mechanical properties, while their fabricability can be limited by brittleness near room temperature. For the purpose of predicting ductile alloys, a number of ductility metrics based on atomic structures and crystal properties, ranging from mechanistic to empirical, have been proposed. In this work, we propose an “average bond stiffness” as a new ductility metric that is also convenient to obtain from first-principles calculations, in addition to using the average magnitude of static displacements of atoms. The usefulness of average bond stiffness is validated by comparing first-principles calculation results to experimental data on the “rhenium effect” in Mo/W-base and V/Nb/Ta-base binary alloys. The average bond stiffness also correlates well with the room-temperature ductility of refractory high-entropy alloys, with a better performance than some ductility metrics previously reported. While in reality the ductility of an alloy can be influenced by many factors, from processing and microstructure, the average magnitude of static displacements and the average bond stiffness are atomistic-level features useful for design of alloy composition towards a desired level of ductility. Full article

Combustion of aviation jet fuel emits a complex mixture of pollutants linked to adverse health outcomes among airport personnel and nearby communities. While epidemiological studies showed the detrimental effects of aviation-derived air pollutants on human health, the molecular mechanisms of the interactions of these pollutants with cellular biomolecules like proteins that drive the adverse health effects remain poorly understood. In this study, we performed molecular docking simulations of 272 pollutant–protein complexes using AutoDock Vina 1.2.7 to characterize the binding strength of the pollutants with the selected proteins. We selected 34 aviation-derived pollutants that constitute three chemical categories of pollutants: volatile organic compounds (VOCs), polyaromatic hydrocarbons (PAHs), and organophosphate esters (OPEs). Each pollutant was docked to eight proteins that play critical roles in endocrine, metabolic, transport, and neurophysiological functions, where functional disruption is implicated in disease. The effect of binding of multiple pollutants was analyzed. Our results indicate that aliphatic and monoaromatic VOCs display low (<6 kcal/mol) binding affinities while PAHs and organophosphate esters exhibit strong (>7 kcal/mol) binding affinities. Furthermore, the binding strength of PAHs exhibits a positive correlation with the increasing number of aromatic rings in the pollutants, ranging from nearly 7 kcal/mol for two aromatic rings to more than 15 kcal/mol for five aromatic rings. Analysis of intermolecular interactions showed that these interactions are predominantly stabilized by hydrophobic, pi-stacking, and hydrogen bonding interactions. Simultaneous docking of multiple pollutants revealed the increased binding strength of the resulting complexes, highlighting the detrimental effect of exposure to pollutant mixtures found in ambient air near airports. We provide a priority list of pollutants that regulatory authorities can use to further develop targeted mitigation strategies to protect the vulnerable personnel and communities near airports. Full article

The mechanism by which voltage-gated ion channels open and close has been the subject of intensive investigation for decades. For a large class of potassium channels and related sodium channels, the consensus has been that the gating current preceding the main ionic current is a large movement of positively charged segments of protein from voltage-sensing domains that are mechanically connected to the gate through linker sections of the protein, thus opening and closing the gate. We have pointed out that this mechanism is based on evidence that has alternate interpretations in which protons move. Very little literature considers the role of water and protons in gating, although water must be present, and there is evidence that protons can move in related channels. It is known that water has properties in confined spaces and at the surface of proteins different from those in bulk water. In addition, there is the possibility of quantum properties that are associated with mobile protons and the hydrogen bonds that must be present in the pore; these are likely to be of major importance in gating. In this review, we consider the evidence that indicates a central role for water and the mobility of protons, as well as alternate ways to interpret the evidence of the standard model in which a segment of protein moves. We discuss evidence that includes the importance of quantum effects and hydrogen bonding in confined spaces. K⁺ must be partially dehydrated as it passes the gate, and a possible mechanism for this is considered; added protons could prevent this mechanism from operating, thus closing the channel. The implications of certain mutations have been unclear, and we offer consistent interpretations for some that are of particular interest. Evidence for proton transport in response to voltage change includes a similarity in sequence to the H_v1 channel; this appears to be conserved in a number of K⁺ channels. We also consider evidence for a switch in -OH side chain orientation in certain key serines and threonines. Full article

Molecular dynamics (MD) simulations have been performed on the energetics, mechanical properties, and irradiation response of seventy-three 3C-SiC symmetric tilt grain boundaries (STGBs) with three tilt axes (<100>, <110> and <111>). The effect of GB characteristics on the STGB properties has been investigated. The GB energy is positively and linearly correlated with the excess volume, but the linearity in SiC is not as good as in metals, which stems from the inhomogeneous structural relaxation near GBs induced by orientation-sensitive covalent bonding. For <110>STGBs, the shear strength exhibits symmetry with respect to the misorientation angle of 90°, which is consistent with ab initio calculations for Al in similar shear orientations. Cascades are performed with 8 keV silicon as the primary knock-on atom (PKA). No direct correlation is found between the sink efficiency of GBs for defects and GB characteristics, which comes from the complexity of the diatomic system during the recovery phase. For GBs with smaller values of Σ, the GBs exhibit a weaker blocking effect on the penetration of irradiated defects, resulting in a lower number of defects in GBs and a higher number of total surviving defects. In particular, it is seen that the percentage decrease in tensile strength after irradiation is positively correlated with the Σ value. Taken together, these results help to elucidate the impact of GB behavior on the mechanical properties of as well as the primary irradiation damage in SiC and provide a reference for creating improved materials through GB engineering. Full article

Simulation is an important technical tool in corn threshing operations, and the establishment of the corn kernel model is the core part of the simulation process. The existing modeling method is to treat the whole kernel as a rigid body, which cannot be crushed during the simulation process, and the calculation of the crushing rate needs to be considered through multiple criteria such as the contact force, the number of collisions, and so on. Aiming at the issue that kernel crushing during maize threshing cannot be accurately modeled in discrete element simulations, in this study, a sub-area crushing model was constructed; representative samples with 26%, 30% and 34% moisture content were selected from a double-season maturing region in China; based on the physical dimensions and biological structure of the maize kernel, three stress regions were defined; and mechanical property tests were conducted on each of the three stress regions using a texturometer as a way to determine the different crushing forces due to the heterogeneity of the maize structure. The correctness of the model was verified by stacking angle and mechanical property experiments. A discrete element model of corn kernels was established using the Bonding V2 method and sub-area modeling. Bonding parameters were calculated by combining stacking angle tests and mechanical property tests. The flattened corn kernel was used as a prototype, and the bonding parameters were determined through size and mechanical property tests. A 22-ball bonding model was developed using dimensional parameters, and the kernel density was recalculated. Results showed that the relative error between the stacking angle test and the measured mean value was 0.31%. The maximum deviation of axial compression simulation results from the measured mean value was 22.8 N, and the minimum deviation was 3.67 N. The errors between simulated and actual rupture forces at the three force areas were 5%, 10%, and 0.6%, respectively. The decreasing trend of the maximum rupture force for the three moisture levels in the simulation matched that of the actual rupture force. The discrete element model can accurately reflect the rupture force, energy relationship, and rupture process on both sides, top, and bottom of the grain, and it can solve the error problem caused by the contact between the threshing element and the grain line in the actual threshing process to achieve the design optimization of the threshing drum. The modeling method provided in this study can also be applied to breakable discrete element models for wheat and soybean, and it provides a reference for optimizing the design of subsequent threshing devices. Full article

This study looked at the performance requirements of repair materials for concrete structures in cold regions, systematically analyzing the effects of steel fiber dosage (0.7–2.1%), early-strength agent PRIORITY dosage (6–10%), and their coupling effects on the workability, interfacial bond strength, and freeze–thaw resistance of rapid-hardening ultra-high-performance concrete (UHPC). Through fluidity testing, bond interface failure analysis, freeze–thaw cycle testing, and pore analysis, the mechanism of steel fibers and early-strength agent on the multi-dimensional performance of fast-hardening UHPC was revealed. The results showed that when the steel fiber dosage exceeded 1.4%, the flowability was significantly reduced, while a PRIORITY dosage of 8% improved the flowability by 20.5% by enhancing the paste lubricity. Single addition of steel fibers decreased the interfacial bond strength, but compound addition of 8% PRIORITY offset the negative impact by optimizing the filling effect of hydration products. Under freeze–thaw cycles, excessive steel fibers (2.1%) exacerbated the mass loss (1.67%), whereas a PRIORITY dosage of 8% increased the retention rate of relative dynamic elastic modulus by 10–15%. Pore analysis shows that the synergistic effect of 1.4% steel fiber and 8% PRIORITY can reduce the number of pores, optimize the pore distribution, and make the structure denser. The study determined that the optimal compound mixing ratio was 1.4% steel fibers and 8% PRIORITY. This combination ensures construction fluidity while significantly improving the interfacial bond durability and freeze–thaw resistance, providing a theoretical basis for the design of concrete repair materials in cold regions. Full article

Photocuring, including photopolymerization and photocrosslinking, has emerged as a transformative manufacturing paradigm that enables the precise, rapid, and customizable fabrication of advanced battery components. This review first introduces the principles of photocuring and vat photopolymerization and their unique advantages of high process efficiency, non-contact fabrication, ambient-temperature processing, and robust interlayer bonding. It then systematically summarizes photocured battery components, involving electrolytes, membranes, anodes, and cathodes, highlighting their design strategies. This review examines the impact of photocured materials on the battery’s properties, such as its conductivity, lithium-ion transference number, and mechanical strength, while examining how vat-photopolymerization-derived 3D architectures optimize ion transport and electrode–electrolyte integration. Finally, it discusses current challenges and future directions for photocuring-based battery manufacturing, emphasizing the need for specialized energy storage resins and scalable processes to bridge lab-scale innovations with industrial applications. Full article

The Mo:BiVO₄/FeOOH photoelectrode was synthesized through the deposition of FeOOH onto the surface of the Mo:BiVO₄ photoelectrode. The composite photoelectrode demonstrated a photocurrent of 1.8 mA·cm⁻², which is three times greater than that observed for pure BiVO₄. Furthermore, the glycerol conversion rate was recorded at 79 μmol·cm⁻²·h⁻¹, approximately double that of pure BiVO₄, while the selectivity for glyceraldehyde reached 49%, also about twice that of pure BiVO₄. The incorporation of Mo has been shown to enhance the stability of the BiVO₄. Additionally, Mo doping improves the efficiency of electron-hole transport and increases the carrier concentration within the BiVO₄. This enhancement leads to a greater number of holes participating in the formation of iron oxyhydroxide (FeOOH), thereby stabilizing the FeOOH co-catalyst within the glycerol conversion system. The FeOOH co-catalyst facilitates the adsorption and oxidation of the primary hydroxyl group of glycerol, resulting in the cleavage of the C−H bond to generate a carbon radical (C). The interaction between the carbon radical and the hydroxyl group produces an intermediate, which subsequently dehydrates to form glyceraldehyde (GLAD). Full article

A new polymorph of N-(1,3-thiazol-2-yl)benzamide crystallises in the monoclinic space group Pc with four crystallographically independent molecules (Z′ = 4) in the asymmetric unit. Where the previously reported polymorphs exhibit two distinct hydrogen-bonded dimer geometries exclusively, the asymmetric unit of the new polymorph comprises both. Approximate symmetry was observed to relate the molecules of these dimers. These approximate symmetry elements combine to form a structure with distorted P2₁/c space group symmetry, rationalising the unexpectedly high number of crystallographically independent molecules. Full article

Phosphorous slag is an industrial by-product generated in the process of producing yellow phosphorus by electric furnace, which occupies a substantial number of land resources and causes serious environmental pollution. The comprehensive utilization of phosphorous slag is a major topic relevant to the sustainability of the yellow phosphorus industry. In this paper, we attempted to utilize phosphorous slag as a supplementary cementing material to prepare silica-aluminum based cementitious material (SAC-PHS). To determine how phosphorus influences the early-age hydration reaction process of silica-aluminum based cementitious material, three groups of samples, PHS₂₀, PHS₂₅, and PHS₃₀, with better mechanical properties were selected to deeply investigate their one-week hydration characteristics. Characterization results showed that the main hydration products of SAC-PHS were C-A-S-H gels and ettringite. PHS₂₅ specimen produced more C-A-S-H gels and ettringite than the other two samples after one-week hydration. Interestingly, the P/Si atomic ratio indicated that chemical bonds were formed between Si and P during the formation of C-A-S-H gels, which improved the strength of SAC-PHS. Our findings offer valuable insights for the application of phosphorous slag in construction and building materials and promote the efficient resource utilization of phosphorous residue. Full article

Modern nanoindentation equipment allows for highly precise measurements of mechanical properties such as hardness and elastic modulus, generating detailed load–unload curves using advanced techniques and specialised software. In this study, titanium coatings were deposited on various metallic substrates using cold gas spraying. Before deposition, the spraying parameters (temperature, pressure, velocity, and distance) were statistically optimised using the Taguchi method, reducing the number of experiments required from 81 to 9. This approach allowed the identification of optimal spray conditions (T = 731.0 °C, p = 33.0 bar, V = 343.6 mm/s, d = 35.5 mm), which were then applied to substrates including brass, steel, titanium, Al7075, copper, magnesium, and Al2024. Mechanical characterisation included hardness (H), reduced modulus (E), coating adhesion, and dissipated energy, calculated from the area of the load–unload hysteresis loop. Each coating–substrate combination underwent 36 nanoindentation tests, and adhesion was evaluated by pull-off tests. The initial results showed a poor correlation between adhesion and conventional mechanical properties (χ² of 17.1 for hardness and 16.2 for modulus, both with R² < 0.24). In contrast, the dissipated energy showed an excellent correlation with adhesion (χ² = 0.52, R² = 0.92), suggesting that dynamic deformation mechanisms better describe bonding. This introduces a new perspective to predict and optimise cold-spray adhesion in industrial applications. Full article

In this study, a methacrylic derivative of xylan (XYLMA) was synthesized through transesterification reactions, with the aim of evaluating its physicochemical behavior and its interaction with kaolinite particles. Structural characterization by FT-IR and NMR spectroscopy confirmed the incorporation of methacrylic groups into the xylan (XYL) structure, with a degree of substitution of 0.67. Thermal analyses (TGA and DSC) showed a decrease in melting temperature and enthalpy in XYLMA compared to XYL, attributed to a loss of structural rigidity. Thermal analyses (TGA and DSC) revealed a decrease in the melting temperature and enthalpy of XYLMA compared to XYL, which is attributed to a loss of structural rigidity and a reduction in the crystalline order of the biopolymer. Aggregation tests in solution revealed that XYLMA exhibits amphiphilic behavior, forming micellar structures at a critical aggregation concentration (CAC) of 62 mg L⁻¹. In adsorption studies on kaolinite, XYL showed greater affinity than XYLMA, especially at acidic pH, due to reduced electrostatic forces and a greater number of hydroxyl groups capable of forming hydrogen bonds with the mineral surface. In contrast, modification with methacrylic groups in XYLMA reduced its adsorption capacity, probably due to the formation of supramolecular aggregates. These results suggest that interactions between xylan and kaolinite clay are key to understanding the role that hemicelluloses play in increasing copper recovery when added to flotation cells during the processing of copper sulfide ores with high clay content. Full article

In the present study, an L-shaped multi-walled structure of NiTi shape memory alloy (SMA) was fabricated by using the wire arc additive manufacturing (WAAM) method on a titanium substrate. The present study aims to investigate the fabricated structure for microstructure, macrostructure, and mechanical properties. The 40 layers of L-shaped structure were successfully fabricated at optimized parameters of wire feed speed at 6 m/min, travel speed at 12 mm/s, and voltage at 20 V. The macrographs demonstrated the continuous bonding among the layers with complete fusion. The microstructure in the area between the two middle layers has exhibited a mixture of columnar grains (both coarse and fine), interspersed with dendritic colonies. The microstructure in the topmost layers has exhibited finer colonial structures in relatively greater numbers. The microhardness (MH) test has shown the average values of 283.2 ± 3.67 HV and 371.1 ± 5.81 HV at the bottom and topmost layers, respectively. A tensile test was conducted for specimens extracted from deposition and build directions, which showed consistent mechanical behavior. For the deposition direction, the average ultimate tensile strength (UTS) and elongation (EL) were obtained as 831 ± 22.91 MPa and 14.32 ± 0.55%, respectively, while the build direction has shown average UTS and EL values of 774 ± 6.56 MPa and 14.16 ± 0.21%, respectively. The elongation exceeding 10% in all samples suggests that the fabricated structure demonstrates properties comparable to those of wrought metal. Fractography of all tensile specimens has shown good ductility and toughness. Lastly, a differential scanning calorimetry test was carried out to assess the retention of shape memory effect for the fabricated structure. The authors believe that the findings of this work will be valuable for various industrial applications. Full article

Magnesium-based biomaterials have emerged as highly promising candidates in the realm of biomedical engineering due to certain unique properties. However, their widespread application has been limited by a number of challenges, such as insufficient mechanical strength and rapid degradation rates. This study sought to advance the development of high-performance magnesium alloys by examining the microstructural evolution and associated strengthening mechanisms of Mg-Zn alloys modified with varying Nd contents. Comprehensive characterization techniques—including optical microscopy, XRD, and SEM/EDS—were employed to explain the influence of Nd additions on the microstructures. Mechanical performance was assessed through hardness testing, the RFDA method for elastic modulus, and tensile testing. The microstructural analysis of the as-cast Mg-Zn-Nd alloys revealed a complex phase composition comprising dendritic α-Mg, Mg₄₁Nd₅, and a Mg₃Nd binary phase enriched with rare earth elements. Notably, increasing the Nd content from 0.5% to 5% by weight resulted in a significant enhancement of hardness, reaching 59 HV compared to 42 HV in the base alloy. The tensile strength increased significantly from 62.9 MPa in the Mg-2.5Zn-0.5Nd alloy to 186.8 MPa in the Mg-2.5Zn-5Nd alloy. The elastic modulus values across all investigated alloys remained consistently comparable, which is expected as the elastic modulus is primarily determined by atomic bonding and is not significantly affected by alloying additions. These findings underscore the potential of Nd-alloyed Mg-Zn systems as viable, mechanically robust alternatives for next-generation biodegradable orthopedic implants. Full article