Search Results (48)

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

In the detection of gravitational waves in space, during the science phase of the mission, the point-ahead angle mechanism (PAAM) serves to steer a laser beam to compensate for the angle generated by the relative motion of the two spacecrafts (SCs) during the approximately 10 s of flight time a laser beam will take from one SC to reach a distant SC of three million kilometers away. The Tilt-to-length (TTL) noise budget for the PAAM is constrained to less than $8 \mathrm{pm}/\sqrt{\mathrm{Hz}}$ within the frequency range of 1 mHz to 1 Hz. This constraint requires that the measurement noise of the interferometer remains below this threshold to guarantee the precision needed for gravitational wave detection in space. In the present work, an equal-arm heterodyne interferometer, which is fixed in a vacuum system with multilayer thermal shields, is proposed for the OPD (Optical Path Difference) measurement. The background measurement noise of the system is smaller than $60 \mathrm{pm}/\sqrt{\mathrm{Hz}}$ within the frequency range of 1 mHz to 1 Hz. This corresponds to an 84.6% noise reduction at 1 mHz compared to similar unshielded interferometers utilizing conventional bonding methods, demonstrating that the proposed system effectively suppresses measurement noises, particularly thermal noise, in the low-frequency range. Full article

Certain fixed-income securities, such as callable bonds and mortgage-backed securities subject to prepayment, typically exhibit negative convexity at low yields and cannot be adequately immunized through duration and convexity-matching alone. To address this residual risk, we examine the concepts of bond tilt and bond agility. We provide explicit calculations and derive several approximation formulas that incorporate higher-order terms. With the help of these methods, we are able to track the price-yield dynamics of callable bonds remarkably well, achieving mean absolute errors below 2.5% across a wide variety of callable bonds for parallel yield shifts of up to ±200 basis points. Full article

Thin (~50 nm thick) BaM hexaferrite (BaFe₁₂O₁₉) films were grown on (1–102) and (0001) cut α-Al₂O₃ (sapphire) substrates via laser molecular beam epitaxy using a one- or two-stage growth protocol. The advantages of a two-stage protocol are shown. The surface morphology, structural and magnetic properties of films were studied using atomic force microscopy, reflected high-energy electron diffraction, three-dimensional X-ray diffraction reciprocal space mapping, powder X-ray diffraction, magneto-optical, and magnetometric methods. Annealed BaFe₁₂O₁₉/Al₂O₃ (1–102) structures consist of close-packed islands epitaxially bonded to the substrate. The hexagonal crystallographic axis and the easy axis (EA) of the magnetization of the films are deflected from the normal to the film by an angle of φ~60°. The films exhibit magnetic hysteresis loops for both in-plane H_in-plane and out-of-plane H_out-of-plane magnetic fields. The shape of M_out-of-plane(H_in-plane) and M_in-plane(H_in-plane) hysteresis loops strongly depends on the azimuth θ of the H_{in plane}, confirming the tilted orientation of the EA. The M_out-of-plane(H_out-of-plane) magnetization curves are caused by the reversible rotation of magnetization and irreversible magnetization jumps associated with the appearance and motion of domain walls. In the absence of a magnetic field, the magnetization is oriented at an angle close to φ. Full article

Advanced high-strength steels (AHSSs) with Zn coatings are commonly joined by the resistance spot welding (RSW) technique. However, Zn coatings could possibly cause the formation of liquid metal embrittlement (LME) cracks during the RSW process. The role of a Zn coating in the tensile–shear fatigue properties of a welding joint has not been systematically explored. In this study, the fatigue properties of tensile–shear RSW joints for bare and Zn-coated advanced high-strength steel (AHSS) specimens were comparatively studied. In particular, more severe LME cracks were triggered by employing a tilted welding electrode because much more stress was caused in the joint. LME cracks had clearly occurred in the Zn-coated steel RSW joints, as observed via optical microscopy. On the contrary, no LME cracks could be found in the RSW joints prepared with the bare steel sheets. The fatigue test results showed that the tensile–shear fatigue properties remained nearly unchanged, regardless of whether bare or Zn-coated steel was used for the RSW joints. Furthermore, Zn mapping adjacent to the crack initiation source was obtained by an electron probe micro-analyzer (EPMA), and it showed no segregation of the Zn element. Thus, the failure of the RSW joints with the Zn coating had not initiated from the LME cracks. It was concluded that the fatigue cracks were initiated by the stress concentration in the notch position between the two bonded steel sheets. Full article

The benzene dimer (BD) is an archetypal model of π∙∙∙π and C–H∙∙∙π noncovalent interactions as they occur in its cofacial and perpendicular arrangements, respectively. The enthalpic stabilization of the related BD structures has been debated for a long time and is revisited here. The revisit is based on results of computations that apply the coupled-cluster theory with singles, doubles and perturbative triples [CCSD(T)] together with large basis sets and extrapolate results to the complete basis set (CBS) limit in order to accurately characterize the three most important stationary points of the intermolecular interaction energy (ΔE) surface of the BD, which correspond to the tilted T-shaped (TT), fully symmetric T-shaped (FT) and slipped-parallel (SP) structures. In the optimal geometries obtained by searching extensive sets of the CCSD(T)/CBS ΔE data of the TT, FT and SP arrangements, the resulting ΔE values were −11.84, −11.34 and −11.21 kJ/mol, respectively. The intrinsic strength of the intermolecular bonding in these configurations was evaluated by analyzing the distance dependence of the CCSD(T)/CBS ΔE data over wide ranges of intermonomer separations. In this way, regions of the relative distances that favor BD structures with either π∙∙∙π or C–H∙∙∙π interactions were found and discussed in a broader context. Full article

The efficacy of retainers is a pivotal concern in orthodontic care. This study examined the biomechanical behaviour of retainers, particularly the influence of retainer stiffness and tooth resilience on force transmission and stress distribution. To do this, a finite element model was created of the lower jaw from the left to the right canine with a retainer attached on the oral side. Three levels of tooth resilience and variable retainer bending stiffness (influenced by retainer type, retainer diameter, and retainer material) were simulated. Applying axial or oblique (45° tilt) loads on a central incisor, the force transmission increased from 2% to 65% with increasing tooth resilience and retainer stiffness. Additionally, a smaller retainer diameter reduced the uniformity of the stress distribution in the bonding interfaces, causing concentrated stress peaks within a small field of the bonding area. An increase in retainer stiffness and in tooth resilience as well as a more oblique load direction all lead to higher overall stress in the adhesive bonding area associated with a higher risk of retainer bonding failure. Therefore, it might be recommended to avoid the use of retainers that are excessively stiff, especially in cases with high tooth resilience. Full article

The research and development of alternatives to long-chain fluorocarbon surfactants are desperately needed because they are extremely toxic, difficult to break down, seriously harm the environment, and limit the use of conventional aqueous film-forming foam fire extinguishing agents. In this study, mixed surfactant systems containing the short-chain fluorocarbon surfactant perfluorohexanoic acid (PFH_XA) and the hydrocarbon surfactant sodium dodecyl sulfate (SDS) were investigated by molecular dynamics simulation to investigate the microscopic properties at the air/water interface at different molar ratios. Some representative parameters, such as surface tension, degree of order, density distribution, radial distribution function, number of hydrogen bonds, and solvent-accessible surface area, were calculated. Molecular dynamics simulations show that compared with a single type of surfactant, mixtures of surfactants provide superior performance in improving the interfacial properties of the gas–liquid interface. A dense monolayer film is formed by the strong synergistic impact of the two surfactants. Compared to the pure SDS system, the addition of PFH_XA caused SDS to be more vertically oriented at the air/water interface with a reduced tilt angle, and a more ordered structure of the mixed surfactants was observed. Hydrogen bonding between SDS headgroups and water molecules is enhanced with the increasing PFH_XA. The surface activity is arranged in the following order: PFH_XA/SDS = 1:1 > PFH_XA/SDS = 3:1 > PFH_XA/SDS = 1:3. These results indicate that a degree of synergistic relationship exists between PFH_XA and SDS at the air/water interface. Full article

With the increasing demand for lighter, more environmentally friendly, and affordable solutions in the mobility sector, designers and engineers are actively promoting the use of innovative integral dissimilar structures. In this field, friction stir-based technologies offer unique advantages compared with conventional joining technologies, such as mechanical fastening and adhesive bonding, which recently demonstrated promising results. In this study, an aluminum alloy and a glass fiber-reinforced polymer were friction stir joined in an overlap configuration. To assess the main effects, interactions, and influence of processing parameters on the mechanical strength and processing temperature of the fabricated joints, a full factorial design study with three factors and two levels was carried out. The design of experiments resulted in statistical models with excellent fit to the experimental data, enabling a thorough understanding of the influence of rotational speed, travel speed, and tool tilt angle on dissimilar metal-to-polymer friction stir composite joints. The mechanical strength of the composite joints ranged from 1708.1 ± 45.5 N to 3414.2 ± 317.1, while the processing temperature was between 203.6 ± 10.7 °C and 251.5 ± 9.7. Full article

Ultra-thin PTCDI-C8 films are vapor-deposited under ultra-high vacuum (UHV) conditions onto surfaces of p- or n-doped GaN(0001) samples. The X-ray photoelectron spectroscopy (XPS) results reveal a lack of strong chemical interaction between the PTCDI-C8 molecule and the substrate. Changes in the electronic structure of the substrate or the adsorbed molecules due to adsorption are not noticed at the XPS spectra. Work function changes have been measured as a function of the film thickness. The position of the HOMO level for films of thicknesses 3.2–5.5 nm has been determined. Energy diagrams of the interface between p- and n-type GaN(0001) substates and the PTCDI-C8 films are proposed. The fundamental molecular building blocks of the PTCDI-C8 films on GaN(0001), assembled by self-organization, have been identified. They are rows of PTCDI-C8 molecules stacked in “stand-up” positions in reference to the substrate, supported by the π–π bonds which are formed between the molecular cores of the molecules and monomolecular layers constituted by rows which are tilted in reference to the layer plane. The layers are epitaxially oriented. The epitaxial relation between the rows and the crystallographic directions of the substrate are determined. A model of the PTCDI-C8 film’s growth on GaN(0001) substrate is proposed. The 3D islands of PTCDI-C8 molecules formed on the substrate surface during film deposition are thermodynamically unstable. The Volmer–Weber type of growth observed here is a kinetic effect. Rewetting processes are noticeable after film aging at room temperature or annealing at up to 100 °C. Full article

3-ferrocenyl-estra-1,3,5 (10)-triene-17-one (2), [Fe(C₅H₅)(C₂₄H₂₅O₃)], crystallizes in the monoclinic space group C2. The cyclopentadienyl (Cp) rings adopt a nearly eclipsed conformation, and the Cp plane is tilted by 87.66° with respect to the substituted phenyl plane. An average Fe-C(Cp) bond length of 2.040(13) Å was determined, similar to the one reported for ferrocene. Hirshfeld surfaces and two-dimensional fingerprint plots were generated to analyze weak intermolecular C-H···π and C-H···O interactions. Density functional theory studies revealed a 1.15 kcal/mol rotational barrier for the C3-O1 single bound. Fluorescence quenching studies and in silico docking studies suggest that human serum albumin forms a complex with 2 via a static mechanism dominated by van der Waals interactions and hydrogen bonding interactions. Full article

Betaine is a kind of zwitterionic surfactant with both positive and negative charge groups on the polar head, showing good surface activity and aggregation behaviors. The interfacial adsorption, structures and properties of n-dodecyl betaine (NDB) at different surface coverages at the air–water interface are studied through molecular dynamics (MD) simulations. Interactions between the polar heads and water molecules, the distribution of water molecules around polar heads, the tilt angle of the NDB molecule, polar head and tail chain with respect to the surface normal, the conformations and lengths of the tail chain, and the interfacial thickness of the NDB monolayer are analyzed. The change of surface coverage hardly affects the locations and spatial distributions of the water molecules around the polar heads. As more NDB molecules are adsorbed at the air–water interface, the number of hydrogen bonds between polar heads and water molecules slightly decreases, while the lifetimes of hydrogen bonds become larger. With the increase in surface coverage, less gauche defects along the alkyl chain and longer NDB chain are obtained. The thickness of the NDB monolayer also increases. At large surface coverages, tilted angles of the polar head, tail chain and whole NDB molecule show little change with the increase in surface area. Surface coverages can change the tendency of polar heads and the tail chain for the surface normal. Full article

To study the influence law of the overburden rotating plate mechanism on the fragmentation and separation of potato soil agglomerates, a single-factor test and a response surface test simulation analysis of the soil fragmentation process were conducted in EDEM 2022 software. The results of the single-factor test show that the triangular rack blade of the overburdened rotating plate mechanism has the best effect on soil fragmentation and separation. With the increase in the lower blade speed, the upper lift chain bar line speed, and the tilt angle of the mechanism, the effect on the fragmentation and separation of potato soil agglomerates decreases. The response surface test results show that the debris removal rate decreases with the increase in blade speed and tilt angle, the percentage of bond breakage between potato soil particles declines with the rise of blade speed and lift chain bar line speed, and the percentage of bond breakage between soil particles increases with the increase in blade speed and lift chain bar line speed. The optimal solution was obtained by using the optimization function in Design-Expert 13 software, which was adjusted as follows: the blade rack type was triangular, the lift chain bar line speed was 0.307 m/s, the blade speed was 0.4 m/s, and the tilt angle was 40°. The research methods and results provide a reference for the simulation of potato soil crushing and separation motion in a sandy loam soil cultivation area. Full article

Fe[C₅H₅N]₂[N(CN)₂]₂ (1) was synthesized from a reaction of stoichiometric amounts of NaN(CN)₂ and FeCl₂·4H₂O in a methanol/pyridine solution. Single-crystal and powder diffraction show that 1 crystallizes in the monoclinic space group I2/m (no. 12), different from Mn[C₅H₅N]₂[N(CN)₂]₂ (P2₁/c, no. 14) due to tilted pyridine rings, with a = 7.453(7) Å, b = 13.167(13) Å, c = 8.522(6) Å, β = 114.98(6)° and Z = 2. ATR-IR, AAS, and CHN measurements confirm the presence of dicyanamide and pyridine. Thermogravimetric analysis shows that π-stacking interactions of the pyridine rings play an important role in structural stabilization. Based on DFT-optimized structures, a chemical bonding analysis was performed using a local-orbital framework by projection from a plane-wave basis. The resulting bond orders and atomic charges are in good agreement with the expectations based on the structure analysis. SQUID magnetic susceptibility measurements show a high-spin state Fe^II compound with predominantly antiferromagnetic exchange interactions at lower temperatures. Full article

Rheumatoid arthritis (RA) is regarded as a chronic, immune-mediated disease that leads to the damage of various types of immune cells and signal networks, followed by inappropriate tissue repair and organ damage. RA is primarily manifested in the joints, but also manifests in the lungs and the vascular system. This study developed a method for the in vitro detection of RA through cyclic citrullinated peptide (CCP) antibodies and antigens. The diameter of a tilted-fiber Bragg grating (TFBG) biosensor was etched to 50 μm and then bonded with CCP antigens and antibodies. The small variations in the external refractive index and the optical fiber cladding were measured. The results indicated that the self-assembled layer of the TFBG biosensor was capable of detecting pre- and post-immune CCP antigen and CCP peptide concentrations within four minutes. A minimum CCP concentration of 1 ng/mL was detected with this method. This method is characterized by the sensor’s specificity, ability to detect CCP reactions, user-friendliness, and lack of requirement for professional analytical skills, as the detections are carried out by simply loading and releasing the test samples onto the platform. This study provides a novel approach to medical immunosensing analysis and detection. Although the results for the detection of different concentrations of CCP antigen are not yet clear, it was possible to prove the concept that the biosensor is feasible even if the measurement is not easy and accurate at this stage. Further study and improvement are required. Full article