Dihedral Angle Research Articles

Study on Vehicle-Bridge Coupled Vibration of Curved Girder Bridges under Different Road Surface Grades

This study explores the impact of different levels of road surface smoothness on the dynamic response of bridges. By conducting a detailed analysis under five different conditions of road surface smoothness, the mechanisms by which road surface irregularities affect the dynamic characteristics and safety performance of bridge structures are revealed. The research employs the finite element simulation method to compare and analyze the changes in key dynamic indicators such as vertical displacement, torsional angle, torque, and bending moment of bridges under different grades of road surface smoothness. The results indicate that a decrease in road surface smoothness significantly increases the dynamic response of bridges. The findings provide important reference information for bridge engineers in the design and maintenance of bridges.

Self-Equilibrium Analysis and Minimal Mass Design of Tensegrity Prism Units

Abstract This paper provides a specific analysis strategy for tensegrity prism units with different complexities and connectivity. Through the nodal coordinate matrix and connectivity matrix, we can establish the equilibrium equation of the structure in the self-equilibrium state, and the equilibrium matrix can be obtained. The Singular Value Decomposition (SVD) method can find the self-equilibrium configuration. The torsional angle formula between the upper and bottom surfaces of the prismatic tensegrity structure, which includes complexity and connectivity, can be obtained through the SVD form-finding method. According to the torsional angle formula of the self-equilibrium configuration, we carry out the mechanical analysis of the single node, and the force density relationship between elements is gained. As one of the standards, the mass is used to evaluate the light structure. This paper also studied the minimal mass of the self-equilibrium tensegrity structure with the same complexity in different connectivity and got the minimal mass calculation formula. A six-bar tensegrity prism unit is investigated in this paper, which shows the feasibility of systematic analysis of prismatic structures. This paper provides a theoretical reference for prismatic tensegrity units.

Spatial Structure of the Casoxin D Molecule

ABSTRACT The conformational possibilities of the casoxin D (Tyr1-Val2-Pro3-Phe4-Pro5-Pro6-Phe7) molecule were studied by theoretical conformational analysis. The potential function of the system is chosen as the sum of non-valence, electrostatic and torsion interactions and the energy of hydrogen bonds. The low-energy conformations of the casoxin D molecule, the dihedral angles of the main and side chains of the amino acid residues that make up the molecule were found, and the energy of intra- and interresidual interactions was estimated. It has been shown that the spatial structure of the casoxin D molecule is represented by conformations of eight shapes of the peptide skeleton. The results obtained can be used to elucidate the structural and structural-functional organisation of casoxin molecules.

Factors Causing Unintended Sagittal and Axial Alignment Changes in High Tibial Osteotomy: Comparative 3-Dimensional Analysis of Simulation and Actual Surgery

Background: Unintended secondary changes in the posterior tibial slope (PTS) and tibial torsion angle (TTA) may occur after medial open-wedge high tibial osteotomy (MOWHTO). In surgical procedures using patient-specific instruments (PSIs), it is essential to reproduce the PTS and TTA that were planned in simulations. Purpose: To analyze the factors causing unintended sagittal and axial alignment changes after MOWHTO. Study Design: Case series; Level of evidence, 4. Methods: Overall, 63 patients (70 knees) who underwent MOWHTO using a PSI between June 2020 and June 2023 were retrospectively reviewed. Preoperative and postoperative computed tomography scans were 3-dimensionally reconstructed. Simulated osteotomy was performed so that the weightbearing line could pass through the target point. A PSI gapper was 3-dimensionally printed to fit the posteromedial corner of the osteotomy gap in the simulated HTO model. After MOWHTO using the PSI gapper, the actual postoperative model was compared with the preoperative or simulation model. This assessment included PTS, TTA, hinge axis, and osteotomy-related parameters. Cortical breakage around the lateral hinge was evaluated to assess stability. Results: The mean PTS and TTA did not change in the simulation. However, significant changes were observed in the actual postoperative PTS and TTA (change, –2.4°± 2.2° and −3.9°± 4.7°, respectively). The PTS was reduced, while the TTA decreased with internal rotation of the distal fragment. The difference in the axial hinge axis angle (AHA) between the simulation and actual surgery was the factor most correlated with the difference in the PTS (r = 0.625; P < .001). In regression analysis, the difference in the AHA was the only factor associated with the difference in the PTS (β = 0.558; P = .001), and there were no factors that showed any significant associations with the difference in the TTA. In subgroup analyses for the change in the TTA, the correction angle and anterior osteotomy angle were significantly higher in the more internal rotation group (P = .023 and P = .010, respectively). The TTA change was significantly higher in the unstable group with lateral cortical breakage (P = .018). The unstable group was more likely to show an internal rotation of ≥5° (odds ratio, 5.0; P = .007). Conclusion: The AHA was associated with a difference in the PTS between the simulation and actual surgery. The change in the TTA was caused by a combination of multiple factors, such as a large correction angle and anterior osteotomy angle, but mainly by instability of the lateral cortical hinge.

Parameters That Can Be Used to Quantify Reduction Accuracy in Talar Neck Fractures and Malunions: A PRISMA-Compliant Scoping Review and Meta-Analysis.

Understanding the three-dimensional anatomy of the talar neck is essential in assessing the accuracy of reduction in talar neck fractures as well as for planning surgical correction for talar malunions. However, the geometrical parameters that describe this anatomy are sparsely reported in the orthopedics literature. We aimed to identify from the existing literature, geometrical parameters that describe the anatomy of the talar neck, determine how these are measured, and their normative values. A scoping literature review was conducted in accordance with thePreferred Reporting Items for Systematic Reviews and Meta-Analyses (PRISMA)extension for scoping reviews (PRISMA-ScR) guidelines. The primary searches were conducted on the PubMed, Embase, and Scopus databases. Any original research study looking at the human talus neck geometry was included. Parameters that described the anatomy of the talar neck were identified, andpooled estimates were determined by the random-effects meta-analysis model. Heterogeneity was assessed by the I2 test and leave-one-out meta-analysis. Subgroup analysis was done to compare the values of parameters between the Asian and Non-Asian populations. The risk of bias was assessed by the National Institutes of Health (NIH) Case Series Tool. The combined searches yielded 6326 results, of which 21 studies were included in the review and 15 in six different sets of metanalysis. The majority of the studies (n=19, 90.5%) evaluated adult tali, and only two (9.5%) evaluated pediatric tali.In most of the studies (n=13, 61.9%), talus neck geometry was evaluated on dry bones or anatomical specimens; evaluation by imaging techniques (radiographs, CT, MRI, and radiostereometric analysis) was used in eight studies, (39.1%). A total of eight different geometrical parameters (neck length, height, width, declination angle, inclination angle, torsion angle, circumference, and cross-sectional area) were identified. Except for talar torsion, variability was noted in methods of measurement of all other parameters. Subgroup analysis revealed that Asians had a higher neck height as compared to non-Asians; other parameters were not significantly different. Although the literature reports geometrical parameters to assess the talar geometry, the methods of measurement of these parameters are variable. Most of the available literature describes measurement techniques on cadaveric tali, and there is no literature on how these parameters should be measured on conventional CT or MRI slices. Further research needs to focus on the standardization of measurement techniques for these parameters on conventional CT and/or MRI scans.

The Coiling Effect in Ether Ionic Liquids: Exploiting Acetate as a Probe for Transport Properties and Microenvironment Analysis.

The inherently high viscosity of ionic liquids (ILs) can limit their potential applications. One approach to address this drawback is to modify the cation side chain with ether groups. Herein, we assessed the structure-property relationship by focusing on acetate (OAc), a strongly coordinating anion, with 1,3-dialkylimidazolium cations with different side chains, including alkyl, ether, and hydroxyl functionalized, as well as their combinations. We evaluated their viscosity, thermal stabilities, and microstructure using Raman and infrared (IR) spectroscopies, allied to density functional theory (DFT) and ab initio molecular dynamics (AIMD) simulations. The viscosity data showed that the ether insertion significantly enhances the fluidity of the ILs, consistent with the coiling effect of the cation chain. Through a combined experimental and theoretical approach, we analyzed how the OAc anion interacts with ether ILs, revealing a characteristic bidentate coordination, particularly in hydroxyl functionalized ILs due to specific hydrogen bonding with the OH group. IR spectroscopy showed subtle shifts in the acidic hydrogens of imidazolium ring C(2)-H and C(4,5)-H, suggesting weaker interactions between OAc and the imidazolium ring in ether-functionalized ILs. Additionally, spatial distribution functions (SDF) and dihedral angle distribution obtained via AIMD confirmed the intramolecular hydrogen bonding due to the coiling effect of the ether side chain.

Synthesis, crystal structure and Hirshfeld analysis of N-ethyl-2-{3-methyl-2-[(2Z)-pent-2-en-1-yl]cyclo-pent-2-en-1-yl-idene}hydrazinecarbo-thio-amide.

The title compound (C14H23N3S, common name: cis-jasmone 4-ethyl-thio-semicarbazone) was synthesized by the equimolar reaction of cis-jasmone and 4-ethyl-thio-semicarbazide in ethanol facilitated by acid catalysis. There is one crystallographically independent mol-ecule in the asymmetric unit, which shows disorder of the terminal ethyl group of the jasmone carbon chain [site-occupancy ratio = 0.911 (5):0.089 (5)]. The thio-semicarbazone entity [N-N-C(=S)-N] is approximately planar, with the maximum deviation of the mean plane through the N/N/C/S/N atoms being 0.0331 (8) Å, while the maximum deviation of the mean plane through the five-membered ring of the jasmone fragment amounts to -0.0337 (8) Å. The dihedral angle between the two planes is 4.98 (7)°. The mol-ecule is not planar due to this structural feature and the sp 3-hybridized atoms of the jasmone carbon chain. Additionally, one H⋯N intra-molecular inter-action is observed, with graph-set motif S(5). In the crystal, the mol-ecules are connected through pairs of H⋯S inter-actions with R 2 2(8) and R 2 1(7) graph-set motifs into centrosymmetric dimers. The dimers are further connected by H⋯N inter-actions with graph-set motif R 2 2(12), which are related by an inversion centre, forming a mono-periodic hydrogen-bonded ribbon parallel to the b-axis. The crystal structure and the supra-molecular assembly of the title compound are compared with four known cis-jasmone thio-semicarbazone derivatives (two crystalline modifications of the non-substituted form, the 4-methyl and the 4-phenyl derivatives). A Hirshfeld surface analysis indicates that the major contributions for the crystal cohesion are from H⋯H (70.7%), H⋯S/S⋯H (13.5%), H⋯C/C⋯H (8.8%), and H⋯N/N⋯H (6.6%) inter-faces (only the disordered atoms with the highest s.o.f. were considered for the evaluation).

Molecular Simulation Study of the Kinetics and Mechanism of Micellization of Charged and Uncharged Block Copolymer in Aqueous Solution: Polystyrene-Block-Poly(acrylic acid) PS-b-PAA

The micellization kinetics, dynamics, and diffusional properties of poly(styrene)-block-poly(acrylic acid) copolymer chains in salt-free aqueous solution have been investigated as a function of the copolymer composition (XPS ) for the cases of un-ionized (charge density f = 0) and ionized PAA blocks (charge density f = 1), for the first time to our knowledge via atomistic molecular dynamic simulations. The micelle formation mechanism was inspected by tracking the population of unimers and clusters across the simulation trajectory; it confirmed that the asymmetric copolymer micelle formation followed a combined approach of unimer insertion and cluster fusion mechanisms, while symmetric micelle formation followed the unimer insertion method exclusively. Micelle formation took a longer time for copolymers having charged (ionized) PAA blocks (f > 0) and relatively short PS blocks (number fraction of PS repeat units in copolymer XPS < 0.5) due to the presence of a greater number of hydrophobic groups, in agreement with the micellization kinetics observed for model copolymer micelles via DPD (Dissipative Particle Dynamics) simulation studies in literature. The conformational dynamics were studied using the relaxation of backbone dihedral angles and radius of gyration, for the core and corona blocks, respectively, showed that the PS blocks relaxed slower as compared to the soluble PAA blocks in solution due to their hydrophobic nature. The conformational relaxation time increased linearly for the PS blocks and was invariant for the PAA blocks with respect to XPS. The interaction dynamics of the PS-b-PAA copolymer micelles studied via the relaxation times of the PAA-PAA inter-chain (τHB,PP) and PAA-water inter-molecular hydrogen bonds (τHB,PW) showed the increase of τHB,PP, and the decrease of τHB,PW in solution with the increase in XPS. The PAA-water H-bond relaxes slower at f = 1 than that at f = 0 due to the stronger affinity of ionized PAA units with water molecules. The diffusivity of the copolymer chains decreased exponentially with an increase in XPS value, which is in agreement with the theoretical and experimental observations described in the literature.

Optically induced charge-transfer in donor-acceptor-substituted p- and m- C2B10H12 carboranes

Icosahedral carboranes, C2B10H12, have long been considered to be aromatic but the extent of conjugation between these clusters and their substituents is still being debated. m- and p-Carboranes are compared with m- and p-phenylenes as conjugated bridges in optical functional chromophores with a donor and an acceptor as substituents here. The absorption and fluorescence data for both carboranes from experimental techniques (including femtosecond transient absorption, time-resolved fluorescence and broadband fluorescence upconversion) show that the absorption and emission processes involve strong intramolecular charge transfer between the donor and acceptor substituents via the carborane cluster. From quantum chemical calculations on these carborane systems, the charge transfer process depends on the relative torsional angles of the donor and acceptor groups where an overlap between the two frontier orbitals exists in the bridging carborane cluster.

Structural Analysis of 3,5-Bistrifluoromethylhydrocinnamic Acid

The crystal structure of 3,5-bistrifluoromethylhydrocinnamic acid [systematic name: 3-[3,5-bis(trifluoromethyl)phenyl]propanoic acid], C11H8F6O2, has been determined and described. The structure was subject to the Hirshfeld surface-analysis and CE-B3LYP interaction-energies calculations. The title compound crystallises in the monoclinic P21/c space group with one molecule in the asymmetric unit. The propanoic acid side chain of the studied molecule has a bent conformation. The key supramolecular motif in the crystal structure is a centrosymmetric O–H∙∙∙O hydrogen-bonded dimer (R22(8) in the graph set notation). According to CE-B3LYP, the molecules involved in this motif exhibit the strongest pairwise interaction total energy (Etot = −67.9 kJ/mol). On the other hand, there are seven other interacting molecular pairs with significant Etot values in the range of −17 to −28 kJ/mol. In these, the energy is dominated by the dispersive contribution. A survey of the Cambridge Structural Database revealed that in other 3-phenylpropanoic acid structures, the middle dihedral angle of the propanoic acid side chain is always in the trans conformation. This contrasts the current structure where this dihedral angle is in the gauche conformation. According to the Density Functional Theory calculations in the gas phase (at the B3LYP/aug-cc-pvDZ level), the presence of the two CF3 groups (strong electron-withdrawing character) increases the population of the gauche conformers by a substituent electronic effect, and this may be a minor factor contributing to the appearance of this conformation observed in the solid state.

Torsion Effects Beyond the δ Bond and the Role of π Metal-Ligand Interactions.

Previous studies on bimetallic paddlewheel compounds have established a direct correlation between metal-metal distance and ligand torsion angles, leading to the rule that higher torsion results in longer metal-metal bond distances. Here, the new discovery based on diarylformamidinateRu₂⁵⁺ paddlewheel compounds [Ru2Cl(DArF)4]that show an opposite behavior is reported: higher torsions lead to shorter metal-metal distances. This discovery challenges the assumption that internal rotation solely impacts the δ bond. By combining experimental and theoretical techniques, it is demostrated that this trend is associated with previously overlooked π metal-ligand interactions. These π metal-ligand interactions are a direct consequence of the paddlewheel structure and the conjugated nature of the bidentate ligands. This findings offer far-reaching insights into the influence of equatorial ligands and their π-conjugation characteristics on the electronic properties of paddlewheel complexes. That this effect is not exclusive of diruthenium compounds but also occurs in other bimetallic cores such as ditungsten or dirhodium is demonstrated, and with other ligands showing allyl type conjugation. These results provide a novel approach for fine-tuning the properties of these compounds with significant implications for materials design.

Spatial Shifts of Reflected Light Beam on Hexagonal Boron Nitride/Alpha-Molybdenum Trioxide Structure.

This investigation focuses on the Goos-Hänchen (GH) and Imbert-Fedorov (IF) shifts on the surface of the uniaxial hyperbolic material hexagonal boron nitride (hBN) based on the biaxial hyperbolic material alpha-molybdenum (α-MoO3) trioxide structure, where the anisotropic axis of hBN is rotated by an angle with respect to the incident plane. The surface with the highest degree of anisotropy among the two crystals is selected in order to analyze and calculate the GH- and IF-shifts of the system, and obtain the complex beam-shift spectra. The addition of α-MoO3 substrate significantly amplified the GH shift on the system's surface, as compared to silica substrate. With the p-polarization light incident, the GH shift can reach 381.76λ0 at about 759.82 cm-1, with the s-polarization light incident, the GH shift can reach 288.84λ0 at about 906.88 cm-1, and with the c-polarization light incident, the IF shift can reach 3.76λ0 at about 751.94 cm-1. The adjustment of the IF shift, both positive and negative, as well as its asymmetric nature, can be achieved by manipulating the left and right circular polarization light and torsion angle. The aforementioned intriguing phenomena offer novel insights for the advancement of sensor technology and optical encoder design.

Comparing the crystal structures and spectroscopic properties of a p-hydroxy styrylquinolinium dye with those of its p-dimethylamino analogue

Two previously synthesized styrylquinolinium dyes, namely (E)-1-butyl-4-(4-(dimethylamino)styryl)quinolinium iodide (D36) and (E)-1-butyl-4-(4-hydroxystyryl)quinolinium iodide (D34), were compared in terms of their properties by single-crystal X-ray diffraction (XRD), Hirshfeld surface analysis, Fourier transform Raman (FT-Raman), Fourier transform infrared (FT-IR), fluorescence, and ultraviolet–visible (UV–Vis) spectroscopy, and 1H- and 13C-NMR methods. Both dyes D36 and D34 crystallized in the triclinic and monoclinic systems in the centrosymmetric space groups P-1 and P21/n, respectively. The unit cell of D36 contains two molecules of the dye, participating in weak intermolecular interactions, whereas that of D34 contains four formula units. The phenolic hydroxy group of D34 participates in the formation of a hydrogen bond with the iodide anion. The 4-styrylquinolinium moieties of the cationic dye molecules are nearly planar. The dihedral angle between the mean planes through the ten-membered quinolinium system and the benzene ring is 7.5° in D36 and 5.9(1)° in D34. The structural parameters planarity and bond length alternation (BLA) are discussed, which are important for the evaluation of the first hyperpolarizability β at the molecular level, even in a centrosymmetric crystal. The UV–visible spectra of the dyes in 14 solvents of different polarities were investigated. The reversible solvatochromic behavior of the dyes is demonstrated experimentally and compared with known “binuclear dyes” by evaluating the Rezende model. Dye D36 does not fluoresce, and D34 has a very low emission in the solvents tested.

Synthesis, Spectral Characterization and Photoluminescence of 3-chloro-6-methoxy-2-(methylsulfanyl)quinoxaline in Different Solvents: An Experimental and Theoretical Investigation Using DFT.

In the present work, we synthesized 3-chloro-6-methoxy-2-(methyl sulfanyl) quinoxaline (3MSQ) using a microwave-assisted synthesis method. The physicochemical structural analysis of the synthesized compound utilizing 1H-NMR, 13C-NMR, and FT-IR spectroscopy techniques. The photophysical properties of 3MSQ was examined through absorption and fluorescence spectroscopy. Spectroscopic analyses revealed a bathochromic shift in both absorption and fluorescence spectra, attributed to the π → π* transition. Ground and excited state dipole moments was experimentally determined using the solvatochromic shift method, employing various correlations such as Lippert's, Bakhshiev's, Kawski-Chamma-Viallet's equations, and solvent polarity parameters. Our findings indicate that the excited state dipole moments exceed those of the ground state, suggesting increased polarity in the excited state. Further, the while detailed bond length, bond angles, dihedral angles, Mulliken charge distribution, ground state dipole moments and HOMO-LUMO energy gap estimated through ab initio computations using Gaussian-09W. The value of energy band gap obtained from both the methods are in good agreement. Furthermore, employing DFT computational analysis, we identified reactive centers such as electrophilic and nucleophilic sites using molecular electrostatic potential (MESP) 3D plots. Additionally, CIE chromaticity analysis was performed to understand the photoluminescent properties of 3MSQ. The insights derived from these analyses contribute to a better understanding of the molecule's electronic structure, photophysical properties, and solute-solvent interactions, thus providing valuable information regarding its behaviour and characteristics under diverse conditions. These results contribute to a comprehensive understanding of the molecular structure and properties of 3-chloro-6-methoxy-2-(methyl sulfanyl) quinoxaline (3MSQ).

Clinical anatomy of the human Achilles subtendons twist - meta-analysis

PurposeThis study aimed to provide a comprehensive and current overview of the anatomy of the Achilles tendon (AT) twisted structure, as there is a discrepancy in the literature regarding its rotating morphology. MethodsAn extensive literature search was conducted across multiple databases to identify all studies that reported relevant data on the AT torsion, with no date or language restrictions applied. Data was extracted and assessed for this meta-analysis following the Preferred Reporting Items for Systematic Reviews and Meta-Analyses (PRISMA) guidelines. The quality of the included articles was examined using the anatomical quality assessment (AQUA) tool. ResultsSeven articles (n=690 limbs) were pooled into this meta-analysis. The prevalence of Achilles tendon torsion types was as follows: type II was the most common (46.7%, 95% CI: 31.6-60.9%), followed by type I (44.7%, 95% CI: 29.8-59.0%), and least commonly, type III (8.6%, 95% CI: 1.8-18.8%). Additionally, morphometric analysis, utilizing the method described by van Gils et al., revealed a mean Achilles tendon torsion of 46.5° (95% CI: 25.1-67.9°). ConclusionsThis meta-analysis underscores the prominent and variable twist within the Achilles tendon among individuals, emphasizing the inherent diversity in AT morphology. Furthermore, the study highlights the importance of considering torsion angle as a potential factor influencing AT pathologies and biomechanical function.

The influence of anions in the ionic liquid-water mixtures on the conformational structures of emeraldine base and emeraldine salt form of polyaniline

The development of antifouling membranes for water filtration applications is challenging. Conducting polymers can show enhanced antifouling characteristics by blending with various polymers, nanomaterials, and Ionic liquids (ILs). In this paper, we perform an all-atom molecular dynamics simulation on a conducting polymer polyaniline (PANI) immersed in IL-water mixtures. Two forms of PANI were considered, namely Emeraldine base (EB) and Emeraldine salt (ES) as well as two different water-mixed ILs are considered namely (a) 1-ethyl-3-methyl imidazolium [EMIM]+ hexafluorophosphate [PF6]- and (b) 1-ethyl-3-methyl imidazolium [EMIM]+ tetra-fluoroborate [BF4]-. We present various intra- and inter-molecular structural properties, solvation thermodynamics, and dynamic properties. We observe that with an increase in IL concentration, the radius of gyration (Rg) value shows a decrease for ES in pure state in both ILs; on the other hand, we see a minimal increase in the Rg values of EB in both ILs. The dihedral angle distribution analysis shows a combination of gauche and trans state for ES, whereas trans state is more pronounced for the case of EB in both water-IL mixtures. The radial distribution function (RDF) analysis between the ortho, meta carbons of the benzene rings, and the amine groups on ES with [BF4]- and [PF4]- show significant structural peaks. On the other hand, EB and ES show lower interaction with the water molecules. The number of hydrogen bonds (h-bonds) between polymer and water is higher for EB than ES in both IL-water mixtures. The hydrogen bond lifetime (τ) values show one-fold higher values for EB than ES. The self-diffusion coefficient (D) values of water show a decrease with an increase in IL concentration. The thermodynamic properties solvation enthalpy (ΔH) and excess molar volume (VmE) for both ES and EB show a more favorable solvation in [EMIM]+[BF4]- when compared to [EMIM]+[PF6]- with an increase in IL concentration. These observations are crucial for selecting ILs and designing sustainable polymers for antifouling membranes.

Design of planar comb-driven MEMS torsional mirror

The MEMS torsional mirror is an important MEMS optical device, and its related applications are very wide, including LiDAR, projection equipment, optical communication, and so on. At present, the electrostatically driven MEMS torsional mirror mainly adopts a vertical comb driver to achieve torsional motion, which has some disadvantages such as a complicated manufacturing process, low yield, and high driving voltage. In this paper, a novel MEMS torsional mirror structure is proposed, which provides flexible elastic constraint points for the torsional mirror with the bottom support rod structure as the center, and relies on the combination of planar comb and support rod to form a tie rod structure to achieve torsion, and achieves a torsion Angle of ±15.55° under the driving voltage of 65 V. The use of a planar comb instead of a vertical comb greatly reduces the difficulty of manufacturing. Finally, it is verified that the system stability is good, the correlation drift does not affect the results within the range, the fifth-order modes are within the reasonable range, and the maximum stress is 671 MPa, which is controlled within the range of fracture stress of silicon material.

Molecular dynamics simulation of thermal properties of modified graphene / n-octadecane composite phase change material

Phase change materials have been widely used in building energy-saving and off-peak energy storage systems, but most phase change materials limit their application because of their low thermal conductivity. Improving their heat transfer performance and revealing the heat transfer mechanism from a microscopic perspective are the keys to practical applications. The PCM system composed of n-octadecane and modified graphene was established by molecular dynamics simulation and the influence of macro thermal properties was analyzed from a microscopic perspective including end-to-end distance and torsional angle distribution, radial distribution function, and self-diffusion coefficient. The results show that the thermal conductivity of PCMS increases with increased modified graphene content. When the mass fraction is 26.88%, the thermal conductivity increases by 44.5%, which is consistent with the trend of experimental values. The addition of modified graphene resulted in a more concentrated distribution of n-octadecane molecules, indicating that the arrangement of n-octadecane molecules was affected, increasing the thermal conductivity of n-octadecane. The deviation of phase transition temperature from the experimental value is less than 1%.

Conformers influence on UV-absorbance of avobenzone

Avobenzone is most commonly used FDA approved chemical UV-A filter in many sunscreen formulations. An important drawback of avobenzone is its photounstability and undergoes chemical transformation upon exposure to UV-radiation/sunlight. Eventhough single bond rotations are implicated in the radiation induced chemical modification of avobenzone, the conformers role of avobenzone on UV absorbance is yet to be addressed. Using the In silico platform working on Density Functional Theory (DFT), the communication evaluates the role of conformers on UV absorbance spectra of enol/keto forms of avobenzone. The results indicate that the conformers of enolic-form of avobenzone have broad range of absorbance from 273-389 nm and the keto-form has relatively narrow range of absorbance from 266-288 nm. The chelated conformers of enolic-avobenzone with intramolecular hydrogen bond are swingy in nature yet possessing strong bond contributing to its broad-spectrum UVA filtering activity. Among the conformers of keto-form of avobenzone, the planar conformer with the torsional angle 180° undergo facile Norrish Type-I cleavage. Mapping of the data with previous experimental results has allowed identifying 3D structures involved in the key steps of photoketonization process of avobenzone. The reported results may help to understand the molecular basis of enol-to-keto photochemical transformation of avobenzone and to develop photostabilizer to endure long-lasting photoprotection to avobenzone.

Autonomous flight performance optimization of fixed-wing unmanned aerial vehicle with morphing wingtip

PurposeThe purpose of this paper is to improve autonomous flight performance of a fixed-wing unmanned aerial vehicle (UAV) via simultaneous morphing wingtip and control system design conducted with optimization, computational fluid dynamics (CFD) and machine learning approaches.Design/methodology/approachThe main wing of the UAV is redesigned with morphing wingtips capable of dihedral angle alteration by means of folding. Aircraft dynamic model is derived as equations depending only on wingtip dihedral angle via Nonlinear Least Squares regression machine learning algorithm. Data for the regression analyses are obtained by numerical (i.e. CFD) and analytical approaches. Simultaneous perturbation stochastic approximation (SPSA) is incorporated into the design process to determine the optimal wingtip dihedral angle and proportional-integral-derivative (PID) coefficients of the control system that maximizes autonomous flight performance. The performance is defined in terms of trajectory tracking quality parameters of rise time, settling time and overshoot. Obtained optimal design parameters are applied in flight simulations to test both longitudinal and lateral reference trajectory tracking.FindingsLongitudinal and lateral autonomous flight performances of the UAV are improved by redesigning the main wing with morphing wingtips and simultaneous estimation of PID coefficients and wingtip dihedral angle with SPSA optimization.Originality/valueThis paper originally discusses the simultaneous design of innovative morphing wingtip and UAV flight control system for autonomous flight performance improvement. The proposed simultaneous design idea is conducted with the SPSA optimization and a machine learning algorithm as a novel approach.