Ring Deformation Research Articles

Phenol Photostatic Spectra and Quantum‐Classical Photodynamic Deprotonation

ABSTRACTThe spectral‐luminescence properties and photochemical conversions of phenol were analyzed for an isolated molecule as well as in water solvents in a continuum implicit model and explicit atomistic surroundings. This involved employing cut‐edge hybrid quantum‐classical methodologies to generate static optical spectra and the excited dissipative crossing potential energy curves. A combination of electronic excitations, gradient calculations, and embedding electrostatic potential fitting charges on quantum‐classical molecular dynamic propagation trajectories provided statistically averaged absorption spectra. The mixed‐reference spin‐flip multiconfigurational linear response method based on reference triplet preprocessed in the time‐dependent density‐functional theory was utilized to determine conical intersections between the lowest excited and ground states, as well as two‐stage transitions from the second excitation to the ground state. Non‐adiabatic quantum‐classical molecular dynamics defined photodissipative trajectories of excited states, their lifetimes, and crossing points through trajectory surface hopping together with the mixed‐reference spin‐flip and embedding electrostatic potential fitting approaches. Dyson orbitals of the extended Koopmans' theorem were applied to reveal the nature of molecular states at conical intersections and key points on photodynamic trajectories. Potential hydroxyl group cleavage predicted with conical intersections searching turns to “swift” OH deprotonation through |π→⟩ transition along photodynamic propagations in contrast with “long” processes leading to benzene ring deformation with stable OH bond.

HexagonRingCalculator: A Handy Code for Hexagonal Ring Characterization in Atomistic Simulations.

Hexagonal rings are critical to the properties of many nanomaterials by determining their mechanical strength, thermal stability, and electrical conductivity, therefore this kind of structure has been intensively concerned in computational studies. However, existing molecular dynamics (MD) simulation tools lack specialized functions for identifying and characterizing them. To address this gap, we developed HexagonRingCalculator, a tool for identifying hexagonal rings and calculating their geometric properties, including bond lengths, ring area, and circularity, directly from MD simulation data. The code facilitates the analysis of ring deformation under varying conditions, such as temperature changes. We demonstrate its functionality and accuracy through classic and ab initio MD simulations of graphene and cellulose, highlighting its potential to advance computational studies in nanomaterials.

Photoelectron spectroscopy of deprotonated benzonitrile.

The recent discovery of cyano-substituted aromatic and two-ring polycyclic aromatic hydrocarbon molecules in Taurus Molecular Cloud-1 has prompted questions on how the electronic structure and excited-state dynamics of these molecules are linked with their existence and abundance. Here, we report a photodetachment and frequency- and angle-resolved photoelectron spectroscopy study of jet-cooled para-deprotonated benzonitrile (p-[Bzn-H]-). The adiabatic detachment energy was determined as 1.70 ± 0.01eV, in good agreement with CCSD(T)/aug-cc-pVTZ calculations. The spectra across the first few electron-volts above threshold are dominated by prompt autodetachment processes associated with excitation of at least five short-lived (tens of femtoseconds) temporary anion shaped resonances since excitation cross sections are several orders of magnitude larger than direct photodetachment cross sections. The photoexcitation vibronic profile is dominated by a ≈640 cm-1 ring deformation mode. [Bzn-H]- lacks a valence-localized excited state situated below the detachment threshold and does not exhibit thermionic emission following excitation of the temporary anion resonances. Thus, [Bzn-H]- is unlikely to be stable in many interstellar environments.

Effect of Mo interlayer on the diffusion behavior and mechanical property of Cr-coated Zr alloy cladding tubes

The study examined the diffusion mitigation effect and mechanical properties of a Mo interlayer, prepared by magnetron sputtering, as a Cr-Zr diffusion barrier through annealing experiments and ring compression tests. The results indicate that the existence of the Mo interlayer significantly alleviates the interdiffusion of Cr-Zr, and this effect increases with a thicker Mo interlayer. After high-temperature diffusion at 1332 ℃, the Cr/Mo-coated sample exhibited the formation of Cr, Cr (Mo) solid solution, Cr2Zr Laves phase, Cr-Mo-Zr diffusion region, and Zr substrate structures. During ring compression tests, the Cr/Mo coating remained firmly bonded to the Zr alloy cladding tubes, even under significant ring deformation. The Mo layer has the mechanical potential to serve as a diffusion barrier for Cr-Zr. The details of Mo as a diffusion barrier are discussed.

Surface-enhanced Raman spectroscopy for the characterization of xylanases enzyme

Xylanases are essential hydrolytic enzymes which break down the plant cell wall polysaccharide, xylan composed of D-xylose monomers. Surface-enhanced Raman Spectroscopy (SERS) was utilized for the characterization of interaction of xylanases with xylan at varying concentrations. The study focuses on the application of SERS for the characterization of enzymatic activity of xylanases causing hydrolysis of Xylan substrate with increase in its concentration which is substrate for this enzyme in the range of 0.2% to 1.0%. SERS differentiating features are identified which can be associated with xylanases treated with different concentrations of xylan. SERS measurements were performed using silver nanoparticles as SERS substrate to amplify Raman signal intensity for the characterization of xylan treated with xylanases. Principal Component Analysis (PCA) and Partial Least Square Discriminant Analysis (PLS-DA) were applied to analyze the spectral data to analyze differentiation between the SERS spectra of different samples. Mean SERS spectra revealed significant differences in spectral features particularly related to carbohydrate skeletal mode and O-C-O and C–C–C ring deformations. PCA scatter plot effectively differentiates data sets, demonstrating SERS ability to distinguish treated xylanases samples and the PC-loadings plot highlights the variables responsible for differentiation. PLS-DA was employed as a quantitative classification model for treated xylanase enzymes with increasing concentrations of xylan. The values of sensitivity, specificity, and accuracy were found to be 0.98%, 0.99%, and 100% respectively. Moreover, the AUC value was found to be 0.9947 which signifies the excellent performance of PLS-DA model. SERS combined with multivariate techniques, effectively characterized and differentiated xylanase samples as a result of interaction with different concentrations of the Xylan substrate. The identified SERS features can help to characterize xylanases treated with various concentrations of xylan with promising applications in the bio-processing and biotechnology industries.

Desorption of humic monomers from Y zeolite: A high-temperature X-ray diffraction and thermogravimetric study

In this work, the thermal behaviour and kinetic modelling of p-hydroxybenzaldehyde (HBA) desorption was studied using both isothermal and non-isothermal methods from Y zeolite, to obtain a detailed structural and kinetic interpretation of the process. Rietveld refinement of in situ powder XRD patterns and TG analysis highlighted that the HBA thermal degradation occurred in the temperature range ∼530–750 K. This process significantly affects the geometry of the zeolite framework, thus causing a cooperative tilting of the tetrahedra and resulting in the deformation of both 6MRs and 12MRs rings. The HBA desorption experiment was also carried out in isothermal conditions at four different temperatures (473, 523, 623 and 673 K) which are selected on the basis of the relevant features from DTG/DTA curves. The value for the reaction order is nearly the same for all isothermal rates, providing strong confirmation of the validity of the reported apparent activation energy of the p-HBA decomposition process. The corresponding activation energy value (60.92 kJ/mol) agrees with literature data reported for dealuminated HZY (58 kJ/mol) and NaY.

Reynolds number effect of a vortex ring impinging on a concave hemi-cylindrical shell

Experimental investigations were conducted on a single vortex ring impinging on a concave hemi-cylindrical shell with Dm/De = 2 at different Reynolds numbers. Vortex rings with five different Reynolds numbers were generated for experimental studies, i.e., Re = 750, 1500, 3000, 5000, and 7000. The planar laser-induced fluorescence visualizations and two-dimensional particle image velocimetry measurements were used in the experiment. The vorticity field based on the Eulerian framework and the finite-time Lyapunov exponent (FTLE) field based on the Lagrangian framework were used to identify the dynamic processes of vortex rings, respectively. The results show that as the vortex rings impinge on concave surfaces from Re = 750 to Re = 7000, the extension of the main vortex ring in the straight-edged direction is larger than that in the concave direction, and the instability of the vortex ring is promoted. While the Reynolds number is increasing, the vortex ring deformation becomes larger, and the overall vortex ring cross section becomes smaller, leading to a larger attenuation of the vortex ring rotation. Calculations performed by the FTLE field were used to derive the Lagrangian coherent structure to analyze the boundaries of the vortex ring motion process, clearly observe the shape of the secondary vortex connecting segments, and verify the speculation by the vortex ring trajectory identification results. Finally, a dynamic model of vortex rings impinging a concave surface was proposed, and the inference of the experimental process was explained by the model.

Dynamic performance analysis of ball bearings with multi-factor coupling excitation

Skidding behavior and unstable cage whirling of bearings are key factors limiting the service performance of a spindle-bearing system. This study proposes an improved dynamic model of ball bearings focusing on structure deformations and poor lubrication conditions. The ring deformations induced by the radial preload for the spindle-bearing-pedestal mechanical system are first discussed, and the asperity contact and starved lubrication conditions on the traction effect are further considered. Then, the cage flexibility induced by the centrifugal effect is determined by the lumped mass method, and cage clearance deformations are analyzed. On this basis, the dynamic equations are derived by investigating the motions and stress states among the bearing components, and the calculations are compared with experimental data to verify their accuracy and reliability. Finally, the regulatory mechanism of bearing skidding and cage motion stability from the perspective of bearing preload and structural parameters is revealed. The results show that although surface roughness and starved lubrication weaken the lubrication conditions of the ball-race, the traction effect is enhanced to reduce bearing skidding. Compared with the curvature radius of inner race, the groove diameter decreases the cage guiding effect, and ensures cage motion stability by suppressing the collision behavior of the ball-pocket. The system preload is more effective for improving the bearing service performance, which can optimize the collision force of the ball-pocket and increase the cage guiding effect.

Mesoscopic ring element growth and deformation induced biofilm streamer evolution in microfluidic channels.

In a fluid environment, biofilms usually form and grow into streamers attached to solid surfaces. Existing research on single streamers studied their formation and failure modes. In the experiment on biofilm growth in a microfluidic channel, we found that rings composed of bacteria and an extracellular matrix are important elements on a mesoscopic scale. In the fluid environment, the failure of these ring elements causes damage to streamers. We simulated the growth and deformation of the ring structure in the micro-channel using multi-agent simulation and fluid-structure coupling of a porous elastic body. Based on this, we simulated the biofilm evolution involving multi-ring deformation, which provides a new length scale to study the biofilm streamer dynamics in fluid environments.

Load–slip behavior of steel bearing–square reinforced concrete column connection joints with adhesive bonding and self-locking

The connection joint between a steel beam and a reinforced concrete (RC) column is crucial for strengthening and renovating the existing buildings; hence, designing simple, safe, and reliable connection joints is necessary. This study proposed a novel steel bearing–square RC column connection joint with adhesive bonding and self-locking and investigated seven half-scale connection joints with variable joint configurations under vertical loads. The typical failure modes, load–slip behavior, interfacial shear stress, and slip stiffness were analyzed through a parametric study of the taper angle of the square tube, the height of the steel bearing (i.e. contact area between the tube and the concrete), the structural adhesive, and the type of steel bearing surrounding the RC column. The results demonstrated that for a steel bearing–square RC column connection joint with adhesive bonding and self-locking, the typical failure process included at least two load fluctuations with multiple peaks. Moreover, the presence of adhesive bonding substantially improved the slip stiffness of the connection joint specimen relative to specimens with only self-locking. Additionally, the taper angle of the square tube influenced slip stiffness; however, the influence of the taper angle decreased with increasing contact area. Finally, regardless of the surrounding type and taper angle, the first peak load increased with the larger contact area, and the type of steel bearing surrounding the RC column had an obvious influence on slip stiffness. Furthermore, a finite element model was proposed to simulate the working performance of the proposed connection joint based on experimental data. The simulation showed that joint failure occurred mainly owing to the buckling of the vertical stiffeners and the outward deformation or tearing of the square rings, and the tilting of the joint due to local falling off of the structural adhesive must be prevented.

Phytomediated stress modulates antioxidant status, induces overexpression of CYP6M2, Hsp70, α-esterase, and suppresses the ABC transporter in Anopheles gambiae (sensu stricto) exposed to Ocimum tenuiflorum extracts.

The incorporation of phytoactive compounds in the management of malarial vectors holds promise for the development of innovative and efficient alternatives. Nevertheless, the molecular and physiological responses that these bioactive substances induce remain underexplored. This present study investigated the toxicity of different concentrations of aqueous and methanol extracts of Ocimum tenuiflorum against larvae of Anopheles gambiae (sensu stricto) and unraveled the possible underlying molecular pathways responsible for the observed physiological effects. FTIR and GCMS analyses of phytoactive compounds in aqueous and methanol crude extracts of O. tenuiflorum showed the presence of OH stretching vibration, C = C stretching modes of aromatics and methylene rocking vibration; ring deformation mode with high levels of trans-β-ocimene, 3,7-dimethyl-1,3,6-octatriene in aqueous extract and 4-methoxy-benzaldehyde, 1,3,5-trimethyl-cyclohexane and o-cymene in methanol extract. The percentage mortality upon exposure to methanol and aqueous extracts of O. tenuiflorum were 21.1% and 26.1% at 24 h, 27.8% and 36.1% at 48 h and 36.1% and 45% at 72 h respectively. Using reverse transcription quantitative polymerase chain reaction (RT-qPCR), down-regulation of ABC transporter, overexpression of CYP6M2, Hsp70, and α-esterase, coupled with significantly increased levels of SOD, CAT, and GSH, were observed in An. gambiae (s.s.) exposed to aqueous and methanol extracts of O. tenuiflorum as compared to the control. Findings from this study have significant implications for our understanding of how An. gambiae (s.s.) larvae detoxify phytoactive compounds.

Investigation on the Deformation and Surface Quality of a Bearing Outer Ring during Grinding Processing.

Thin-walled bearings are widely used owing to the advantages of their light structure, high hardness, and strong load-carrying capacity. However, thin-walled bearings are often prone to deformation during the machining process, which can seriously affect the performance of the bearings. In addition, the machining deformation and quality of bearings are difficult to balance. To address the above issues, this paper investigates the effects of the machining parameters on the machining deformation, surface quality, and machining efficiency of a thin-walled bearing during the roughing stage. The dynamic balance between deformation inhibition and high quality in rough grinding was studied, and the optimal parameters for thin-walled bearing outer ring grinding were obtained. The deformation mechanism of thin-walled bearings caused by grinding was revealed through simulation and experimental analysis. The results show that the machining deformation and quality reach a balance when the workpiece speed is 55 r/min, the grinding wheel rotational speed is 2000 r/min, and the feed rate is 0.1 mm/min. Deformation increases with the increase in workpiece speed and grinding wheel speed. At the same time, the surface roughness increases with the increase in the workpiece speed, but the increase in the wheel speed will improve the surface roughness. As the workpiece speed increases, the surface topography shows a more pronounced stockpile of material, which is ameliorated by an increase in grinding wheel speed. As the rotational speed of the workpiece increases, the number of abrasive grains involved in the process per unit of time decreases, and the surface removal of the workpiece is less effective, while the increase in the rotational speed of the grinding wheel has the opposite effect. The grinding deformation of thin-walled bearings is mainly induced by machining heat and stress. As the rotational speed increases, the heat flux in the grinding zone increases. More heat flux flows into the surface of the workpiece, causing an increase in thermal stresses on the inner surface of the bearing collar, leading to greater deformation. The temperature in the grinding area can be reduced during machining, realizing a reduction in deformation. The research content contributes to the balance between high quality and low distortion in machining processes.

Study on Ring Deformation and Contact Characteristics of Thin-Walled Bearing for RV Reducer

The thin-walled rings of the RV reducer main bearings are prone to structural elastic deformation, which can significantly change the bearing mechanical characteristics. According to the actual assembly state of the RV reducer, the simulation model of the planetary frame–main bearings–pin gear housing is established considering the ring deformation. The model was used to calculate and comparatively analyze the ring deformation and contact characteristics of thin-walled bearings under rigid and flexible conditions, on the basis of which the mechanism of ring deformation was described, and the effects of load conditions, ring thickness and radial clearance on ring deformation, flexible contact characteristics, and ultimate carrying capacity were analyzed. The results show that the distribution of contact loads is the main factor affecting the ring deformation. The ring deformation can optimize the bearing contact characteristics, and the greater the deformation, the more pronounced the optimization effect. However, excessive ring deformation makes the contact ellipse more susceptible to truncation, which, in turn, reduces the ultimate carrying capacity. This study indicates a 38.2% decrease in the carrying capacity of the flexible ring model compared to that of the rigid ring model. In this paper, the effect of ring deformation on bearing mechanical characteristics is deeply discussed. The research results have important guiding significance for the structural optimization design of thin-walled bearings.

PigmentHunter: A point-and-click application for automated chlorophyll-protein simulations.

Chlorophyll proteins (CPs) are the workhorses of biological photosynthesis, working together to absorb solar energy, transfer it to chemically active reaction centers, and control the charge-separation process that drives its storage as chemical energy. Yet predicting CP optical and electronic properties remains a serious challenge, driven by the computational difficulty of treating large, electronically coupled molecular pigments embedded in a dynamically structured protein environment. To address this challenge, we introduce here an analysis tool called PigmentHunter, which automates the process of preparing CP structures for molecular dynamics (MD), running short MD simulations on the nanoHUB.org science gateway, and then using electrostatic and steric analysis routines to predict optical absorption, fluorescence, and circular dichroism spectra within a Frenkel exciton model. Inter-pigment couplings are evaluated using point-dipole or transition-charge coupling models, while site energies can be estimated using both electrostatic and ring-deformation approaches. The package is built in a Jupyter Notebook environment, with a point-and-click interface that can be used either to manually prepare individual structures or to batch-process many structures at once. We illustrate PigmentHunter's capabilities with example simulations on spectral line shapes in the light harvesting 2 complex, site energies in the Fenna-Matthews-Olson protein, and ring deformation in photosystems I and II.

A study on elastic properties of CdO–B2O3 glasses by using ultrasonic pulse-echo technique

Binary xCdO–(100−x)B2O3 glasses (45 mol% ≤ x ≤ 90 mol%) were successfully prepared by the melt-quenching technique. The effect of CdO on structure and elastic properties of the borate network was studied by using ultrasonic pulse-echo technique. Density and molar volume of the glass show an increase with increasing CdO content, whereas, ultrasonic velocities, elastic moduli, micro-hardness and Debye temperature revealed a broad peaks around 75 mol% CdO. These findings were interpreted in terms the types of the basic structural units that composing the glass network. In the composition range 45 mol%≤x≤75 mol%, the addition of CdO, a network modifier, resulted in formation of extra bridging oxygens due to BO3ÆBO4 conversion and, which expands the borate network and stiffening the structure. Beyond x=75 mol%, some of CdO4 structural units and weaker B–O–Cd linkages are formed, besides the creation of NBOs. This opens the structure and decrease the rigidity of the glass. Correlations between elastic properties and compositional parameters are achieved by applying the ring deformation model and Abd El-Moneim’s approach.

Probabilistic assessment of existing shield tunnel longitudinal responses to tunnelling

AbstractThis paper proposes a probabilistic‐based framework to assess the failure probability of the existing shield tunnel owing to undercrossing tunnelling. A novel deterministic model using the two‐phase analysis method is presented to evaluate the longitudinal behaviours of the in‐service shield tunnel. First, the tunnelling‐induced settlement is estimated using the Loganathan and Poulos’ method; second, the longitudinal beam‐spring model (LBSM), which can explicitly consider the circumferential joints, is applied to reflect the performances of the existing shield tunnel. Two well‐documented case histories are selected to validate the effectiveness of the deterministic analysis model. The predictions are also compared with previous analytical methods. Afterward, to improve the computational efficiency, a surrogate model is then established to replace deterministic model and perform the global sensitivity analysis (GSA). A probabilistic analysis is further performed to explore the tunnelling‐induced deformation characteristics of the shield tunnel by means of Monte Carlo simulation (MCS) method. Parametric analyses are further performed to explore the influences of key variables on the failure probabilities of the existing shield tunnel. The results show the proposed deterministic model gives a satisfactory prediction in tunnelling‐induced responses of the existing shield tunnel. The LBSM can reflect the segmental ring and joint deformations more realistically. The uncertainties in the ground elastic modulus, joint rotation stiffness and the joint shearing stiffness dominate the tunnel settlement, joint opening and dislocation, respectively. The failure probability of tunnel settlement is more sensitive to volume loss than that of the joint opening and dislocation. The whole system failure probability is identical to that of the tunnel settlement failure mode. By increasing the coefficient of variation (COV) of random variables, probability density function (PDF) curves for neutral and pessimistic conditions become lower and wider, and the maximum joint opening and dislocation positions corresponding to the peaks of PDF apparently deviate from that of the determinate results. Increasing the two tunnel clearances, the allowable volume loss for opening and dislocation increase linearly, but it has insignificant influence on the tunnel failure mode. However, enlarge the new tunnel diameter leads to rapid decrease in the allowable volume loss for all failure modes.

Feeling the Strain: Quantifying Ligand Deformation in Photosynthesis.

Structural distortion of protein-bound ligands can play a critical role in enzyme function by tuning the electronic and chemical properties of the ligand molecule. However, quantifying these effects is difficult due to the limited resolution of protein structures and the difficulty of generating accurate structural restraints for nonprotein ligands. Here, we seek to quantify these effects through a statistical analysis of ligand distortion in chlorophyll proteins (CP), where ring deformation is thought to play a role in energy and electron transfer. To assess the accuracy of ring-deformation estimates from available structural data, we take advantage of the C2 symmetry of photosystem II (PSII), comparing ring-deformation estimates for equivalent sites both within and between 113 distinct X-ray and cryogenic electron microscopy PSII structures. Significantly, we find that several deformation modes exhibit considerable variability in predictions, even for equivalent monomers, down to a 2 Å resolution, to an extent that probably prevents their utilization in optical calculations. We further find that refinement restraints play a critical role in determining deformation values to resolution as low as 2 Å. However, for those modes that are well-resolved in the structural data, ring deformation in PSII is strongly conserved across all species tested from cyanobacteria to algae. These results highlight both the opportunities and limitations inherent in structure-based analyses of the bioenergetic and optical properties of CPs and other protein-ligand complexes.

Co-agglomerated crystals of cyclic nitramines with the nitrogen rich 3,6-bis(1H-1,2,3,4-tetrazol-5-ylamino)-1,2,4,5-tetrazine (BTATz)

Coagglomerated crystals (CACs) of the cyclic nitramines RDX, β-HMX, BCHMX and ε-CL20 with 3,6-bis(1H-1,2,3,4-tetrazol-5-ylamino)-1,2,4,5-tetrazine (BTATZ) were prepared using the “coagglomeration method” (classified as slurry cocrystallization) in two parallel batches, one with a linear stirrer (B1) and another with a cross stirrer (B2). The batch B2 procedure is more suitable because the CACs show a better crystal morphology, higher density, and quality of the crystal surface. These CACs, characterized by powder X-ray diffraction, Fourier transform infrared spectroscopy, Raman studies, and differential thermal analysis, convincingly contain cocrystals, in which HMX is stabilized in its α form and CL20 in its β form. On the basis of the results obtained, new relationships were found between the N–N bond stretching and FTIR C–H bond stretching vibrations in CACs, on the one hand, and their impact sensitivity, crystal density, voluminous detonation energy (Q.ρ), heat of combustion and enthalpy of formation, on the other. These evidence that, together with the relation between ring deformation vibrations and the Q.ρ values, correspond to the idea of the method of initiation of energetic materials by impact and shock. The α-HMX/BTATz, prepared by method B2, was surprisingly the least sensitive (46 J) of the CACs studied and had a slightly better detonation energy than that of pure β-HMX (6097 versus to 5864 J·g−1).

Mechanistic insights into the AIE properties of BF2 complexes of N-acetyl 2-aminobenzothiazoles as rotorless polyheteroaromatics

A series of four novel BF2 complexes of N-acetyl 2-aminobenzothiazoles featuring rigid rotorless polyheteroaromatic structures have been designed and synthesized. All of these compounds exhibited AIE properties with excellent solid-state fluorescence quantum yields up to 81.7%. Theoretical calculations revealed the characteristics of their ground-state structures and excitation processes. Their seemingly abnormal nonradiative decay in solutions was investigated from both direct vibrational relaxation and S0/S1 surface crossing perspectives by the two-channel model. The minimum energy conical intersection (MECI) located by SF-TDDFT method indicated that the CI is mainly induced by the deformation of the BF2 complex ring, leads to elevated energy level, and thus is not responsible for the fluorescence quenching. The potential energy curve (PEC) constructed along the distortion angle θ of BF2 complex ring showed that when θ reaches 50° (the dark-state region approaching MECI), the energy barrier is only 0.11 eV, suggesting that the deformed dark state could serve as an effective deactivation channel via ultrafast internal conversion (IC). Crystallographic analysis illustrated that the F atoms perpendicular to the polyheterocycle could effectively prohibit detrimental π-π stacking and enhance intermolecular interactions, thereby resulting in efficient solid-state emission.

Outer casing structure design for the trisection turbine wheel burst of the air turbine starter.

The aviation regulations mandate that high-energy rotor components must possesses adequate containment capabilities. Ensuring the containment of the turbine wheel of the air turbine starter is of paramount importance. In this paper, the design thickness of the containment ring was determined and the containment ring deformation was given. Based on the design thickness and deformation of the containment ring, an outer casing structure design method was proposed by using FEM. Then, two containment tests were conducted for different distances between the containment ring and outer casing to validate the outer casing structure design method. The errors of the containment ring deformation are smaller than 7.5%, and the experimental results of the containment process are in accordance with the simulation, validating correctness of the outer casing structure design method. The containment ring deformation rate with the design thickness T = 10 mm is 115%. A safety margin of 1.05 is designed by considering the uniformity of containment ring deformation and the containment ring assembly error. The results illustrate that the deformed containment ring does not damage the outer casing, when the inner diameter of the outer casing is designed as 1.2 times the outer diameter of the containment ring.