In this study, Density-functional theory/Time-dependent density-functional theory (DFT/TDDFT) and Molecular docking method was used to investigate the effect of methyl acetate, tetrahydrofuran and cyanobenzylidene substituents on the electronic structure and antiviral activity of favipiravir for treating COVID-19. The DFT and TDDFT computations were employed using the Gaussian 09 software package. The values were calculated using the 6-311++G(d, p) basis set and the hybrid B3LYP functional method. Autodock vina software was used for simulations to better predictions and to validate the modified compounds\' binding affinities and poses. Results of the study indicate that compounds 1 to 6 all displayed a planar structure, where the pyrazine ring, carboxamide, hydroxyl groups, and other substituents are all situated within the same plane. In addition, the energy gaps (Egap) of these six compounds (Cpd 1, 2, 3, 4, 5, and 6) were compared. The significant dipole moment and binding affinity achieved implies a particular orientation for binding within the target protein, signaling the anticipated strength of the binding interaction. In all six compounds, the electrophilic domain is situated in the vicinity of the amine functional group within the carboxamide compound, whereas the nucleophilic domain encompasses both the carbonyl and hydroxyl groups. The most negatively charged sites are susceptible to electrophilic interactions. In conclusion, compounds 5 and 6 exhibit a high binding affinity of the target protein, while compound 6 has a high energy gap, which could enhance its antiviral activity against the COVID-19 virus.

Tree-cut width is a parameter that has been introduced as an attempt to obtain an analogue of treewidth for edge cuts. Unfortunately, in spite of its desirable structural properties, it turned out that tree-cut width falls short as an edge-cut based alternative to treewidth in algorithmic aspects. This has led to the very recent introduction of a simple edge-based parameter called edge-cut width [WG 2022], which has precisely the algorithmic applications one would expect from an analogue of treewidth for edge cuts, but does not have the desired structural properties. In this paper, we study a variant of tree-cut width obtained by changing the threshold for so-called thin nodes in tree-cut decompositions from 2 to 1. We show that this \"slim tree-cut width\" satisfies all the requirements of an edge-cut based analogue of treewidth, both structural and algorithmic, while being less restrictive than edge-cut width. Our results also include an alternative characterization of slim tree-cut width via an easy-to-use spanning-tree decomposition akin to the one used for edge-cut width, a characterization of slim tree-cut width in terms of forbidden immersions as well as approximation algorithm for computing the parameter.

Flexible graphite foils with varying thicknesses (S = 282 ± 5 μm, M = 494 ± 7 μm, L = 746 ± 8 μm) and an initial density of 0.70 g/cm3 were obtained using the nitrate method. The specific electrical and thermal conductivity of these foils were investigated. As the density increased from 0.70 g/cm3 to 1.75 g/cm3, the specific electrical conductivity increased from 69 to 192 kS/m and the thermal conductivity increased from 109 to 326 W/(m·K) due to the rolling of graphite foils. The study showed that conductivity and anisotropy depend on the shape, orientation, and contact area of thermally expanded graphite (TEG) mesoparticles (mesostructural factor), and the crystal structure of nanocrystallites (nanostructural factor). A proposed mesostructural model explained these increases, with denser foils showing elongated, narrowed TEG particles and larger contact areas, confirmed by electron microscopy results. For graphite foils 200 and 750 μm thick, increased density led to a larger coherent scattering region, likely due to the rotation of graphite mesoparticles under mechanical action, while thinner foils (<200 μm) with densities > 1.7 g/cm3 showed increased plastic deformation, indicated by a sharp reduction in the coherent scattering region size. This was also evident from the decrease in misorientation angles with increasing density. Rolling reduced nanocrystallite misorientation angles along the rolling direction compared to the transverse direction (TD) (for 1.75 g/cm3 density ΔMA = 1.2° (S), 2.6° (M), and 2.4° (L)), explaining the observed anisotropy in the electrical and mechanical properties of the rolled graphite foils. X-ray analysis confirmed the preferred nanocrystallite orientation and anisotropy coefficients (A) using Kearns parameters, which aligned well with experimental measurements (for L series foils calculated as: A0.70 = 1.05, A1.30 = 1.10, and A1.75 = 1.16). These calculated values corresponded well with the experimental measurements of specific electrical conductivity, where the anisotropy coefficient changed from 1.00 to 1.16 and mechanical properties varied from 0.98 to 1.13.

Many drug candidates fail to complete the entire drug development process because of poor physicochemical properties. Solubility is an important physicochemical property which plays a vital role in various stages of drug discovery and development. Several methods have been proposed to enhance the solubility of drugs, and complex formation with cyclodextrins is among them. Beta-cyclodextrin (βCD) is a common excipient for solubilization of drugs. The aim of this study is to develop the mechanistic QSPR models to predict the solubility enhancement of a drug in the presence of βCD. In this study, the solubility enhancement of some drugs in the presence of 10mM βCD at 25°C was experimentally determined or collected from the literature. Two different models to predict the solubilization by βCD were developed by binary logistic regression using structural properties of drugs with more than 80% accuracy. Polar surface area and excess molar refraction are the main parameters for estimating solubilization by βCD. Moreover, other descriptors related to hydrophobicity and the capability of hydrogen bonding formation of molecules could improve the accuracy of the established models.

In this work, we have conducted an ab initio computational research of the pressure impact on the structural, elastic, thermodynamic, electronic, and optical properties of Be-based fluoroperovskite XBeF3 (X= K, Rb) compounds by using GGA+ PBEsol functional based on DFT in the CASTEP Package. These compounds\' ground state characteristics were examined, including the lattice parameters, coefficient compressibility (B), and its pressure derivative(B\'). Structural characterization shows that these compounds keep a cubic crystal structure with the impact of stress till 18 GPa. In addition, we computed elastic constants, Young\'s modulus (E), shear modulus (G), Poisson\'s ratio (σ), and the anisotropy factor (A). As the elastic stiffness parameters comply with the Born stability criterion, the examined phases are mechanically stable. The ductility of phases XBeF3 (X= K, Rb) has been assured from the high coefficient compressibility (B) and Pugh\'s ratio values. Furthermore, we determined the thermodynamic behavior of XBeF3 (X= K, Rb) through the quasi-harmonic Debye model. The electronic band structure and DOS (Density of States) were studied, which provide information on the insulator properties of the two compounds. Also, we studied various optical properties of the materials including: refractive index, optical reflectivity, coefficient of absorption, both real and imaginary parts of dielectric function and lastly the energy loss function. On the basis of these reported studies of these materials, their applications in many modern electronic devices can be predicted.

This study used an analytical model to investigate the factors that affect the reconstruction accuracy composed of the baseline length, lens focal length, the angle between the optical axis and baseline, and the field of the view angle. Firstly, the theoretical expressions of the above factors and measurement errors are derived based on the binocular three-dimensional reconstruction model. Then, the structural parameters\' impact on the error propagation coefficient is analyzed and simulated using MATLAB software. The results show that structural parameters significantly impact the error propagation coefficient, and the reasonable range of structural parameters is pointed out. When the angle between the optical axis of the binocular camera and the baseline is between 30° and 55°, the ratio of the baseline length to the focal length can be reasonably reduced. In addition, using the field angle of the view that does not exceed 20° could reduce the error propagation coefficient. While the angle between the binocular optical axis and the baseline is between 40° and 50°, the reconstruction result has the highest accuracy, changing the angle out of this range will lead to an increase in the reconstruction error. The angle between the binocular optical axis and the baseline changes 30° through 60° leads to the error propagation coefficient being in a lower range. Finally, experimental verification and simulation results show that selecting reasonable structural parameters could significantly reduce measurement errors. This study proposes a model that constructs a binocular three-dimensional reconstruction system with high precision. A portable three-dimensional reconstruction system is built in the article.

Purple sweet potato starch (PSPS) was modified using different amounts of sodium trimetaphosphate (0, 3-12%). Phosphorus content, crosslinking (CL), and substitution levels increased after modification. CL led to gradual agglomeration with each other through adhesion, compared to 0% STMP. X-ray diffraction did not change, but crystalline properties, swelling index, and peak viscosity increased, and solubility and glycaemic index decreased after crosslinking. Crosslinking increased, leading to a decrease of greater significance at 3% CL. Resistant starch was increased from 60.51 to 83.32%. G\' and G\'\' values for crosslinking starch samples varied from 3086.00-5507.50 Pa and 513.92-800.30 Pa, respectively, after sweep test. The flow behavior index < 1 indicates that CL starch pastes are shear-thin. Positive and negative correlations were observed between gelatinized starch enthalpy and RS and between SDS and GI, respectively. The results lay the groundwork to comprehend the properties and relationships of CLPSPS and promote its possible use in foods.

Animals with robust attachment abilities commonly exhibit stable attachment and convenient detachment. However, achieving an efficient attachment-detachment function in bioinspired adhesives is challenging owing to the complexity and delay of actuators. In this study, a class of multilayer adhesives (MAs) comprising backing, middle, and bottom layers is proposed to realize rapid switching by only adjusting the preload. At low preload, the MAs maintain intimate contact with the substrate. By contrast, a sufficiently large preload results in significant deformation of the middle layer, causing underside buckling and reducing adhesion. By optimizing the structural parameters of the MAs, a high switching ratio (up to 136×) can be achieved under different preloads. Furthermore, the design of the MAs incorporates a film-terminated structure, which prevents the embedding of dirt particles, simplifies cleaning, and maintains the separation and uprightness of the microstructures. Consequently, the MAs demonstrate practical potential for simple and efficient transportation applications, as they achieve switchable adhesion through their structure, exhibiting a high switching ratio and fast switching.

This study investigates the coupling effect of mechanically activated nepheline-syenite (NS) and mineral wool melt waste (MWMW) on the physical-mechanical properties of a ceramic body. The results indicate that an optimal amount (10-20%) of NS additive promotes the formation of the smallest pore size from 0.001 to 0.01 µm, as well as improves physical, mechanical, and durability properties of the ceramic samples with MWMW, when fired at temperatures between 1000 and 1080 °C. As the NS content increases, the composition becomes more alkaline, leading to enhanced vitrification and the formation of a glass phase during firing. This reduces open porosity, modifies pore size distribution, and enhances compressive strength and frost resistance. An NS content of 15% produces the best results, increasing the smallest pore fraction and yielding favourable properties, such as reduced open porosity, water absorption and density, increased compressive strength, and does not affect the linear shrinkage. The frost resistance test demonstrates that the coupling effect of NS additive and MWMW improves the samples\' resistance to freeze-thaw cycles, with the best performance observed at 15% NS content. The study also highlights the usefulness of structural parameters and ultrasound testing for assessing and predicting the frost resistance of ceramic samples.

UNASSIGNED: To improve the mechanization level of rice planting, a new type of direct seeding device for rice was designed. The device\'s structural properties will be crucial in determining its seeding performance. Structure optimization in the current seed metering device design process focuses on a single or few indexes, resulting in improved individual performance but imbalanced overall performance. Therefore, a structure optimization method of the direct seeding device based on a multi-index orthogonal experiment was proposed in this study.
UNASSIGNED: First, the DEM-MBD coupling method observed the factors and levels that affected the performance overall. Second, a test platform based on the electric drive control model was constructed, and a multi-index orthogonal test was devised. Finally, the structural parameters of the seed metering devices were optimized based on matrix analysis.
UNASSIGNED: From the results, the primary and secondary levels of significance of factors were just as follows: hole diameter > hole number > adjustment angle. The following are the optimal parameters found by optimization analysis: the diameter of the hole was 12 mm, the number of holes was 10, and the adjustment angle was 80°. Validation tests were carried out and analyzed based on the optimal structural parameter combination. The qualification rate of seeds per hole, empty hole rate, average seed number, coefficient of variation of seed number, average hole spacing, and the variance coefficient of hole spacing are 93.07%, 0%, 9.39,14.04%, 22.84 cm, and 9.14%, respectively.
UNASSIGNED: In comparison to traditional design and structural parameter optimization methods for rice precision seed metering device, this study not just to provides an optimization scheme for improving the overall performance of rice precision seed metering device, but also serves as a technical reference for the development and design of new rice precision seed metering device.