Alkyl moieties—open chain or cyclic—are common in drug molecules and can be internal or terminal. The open-chain alkyls can be linear or branched; the cyclic alkyls may be substituted. Usually, the branches in open-chain alkyls and substituents in cycloalkyls influence both the pharmacokinetics and pharmacodynamics of a drug molecule. The hydrophobicity of alkyl moieties in drug molecules is modified by metabolic hydroxy functionalization via free-radical intermediates to give primary, secondary, or tertiary alcohols depending on the class of the substrate carbon. The hydroxymethyl groups resulting from the functionalization of methyl groups are mostly oxidized further to carboxyl groups to give carboxy metabolites. As observed from the surveyed cases in this review, hydroxy functionalization leads to loss, attenuation, or retention of pharmacologic activity with respect to the parent drug. On the other hand, carboxy functionalization leads to a loss of activity with the exception of only a few cases in which activity is retained. The exceptions are those groups in which the carboxy functionalization occurs at a position distant from a well-defined primary pharmacophore. Some parent-drug equiactive hydroxy metabolites have been developed into metabolite ester prodrugs, while some of the parent-drug carboxy metabolites have been developed into metabolite drugs. In this review, we present and discuss the above state of affairs for a variety of drug classes, using selected drug members to show the effect on pharmacologic activity as well as dependence of the metabolic change on drug molecular structure. Some subtexts found to manifest from the hydroxy and carboxy functionalization of alkyl moieties in drug molecules are presented and discussed. The review provides basis for informed predictions of (i) structural features required for metabolic hydroxy and carboxy functionalization of alkyl moieties in existing or planned small drug molecules; and (ii) whether the resulting metabolites will possess pharmacologic activity or be devoid of it.

. In this work, two types of nanoporous alumina membranes were prepared using different acids and were tested. Structural features of the samples were investigated by scanning electron spectroscopy and further by different types of fractal dimension estimation methods. Transmission and scattering of accelerated He+ ions were studied in experiments on ion irradiation of dielectric channels based on porous alumina. Ion accelerator was used as a source of the He+ beam with an energy of 1.7 MeV. A scattering of ions was studied by Rutherford backscattering spectrometry. Helium transition through nanoporous alumina at various angles between the normal to the sample and the beam direction were observed. It is shown that the porous structure of anodic aluminum oxide is excellent as a dielectric matrix of nanocapillaries. Owing to the small angle scattering, it allows the transportation of the accelerated charged particles through the dielectric capillaries, and, as a result, localization of high energy ion irradiation effects. Additionally, according to the transmission UV-Vis spectra the energy gaps of samples obtained were calculated.

Gauge fields control the dynamics of fermions, also a back reaction of fermions on the gauge field is expected. This back reaction is investigated within the vortex picture of the QCD vacuum. We show that the center vortex model reproduces the string tension of the full theory also with the presence of fermionic fields.

Crystal structures of simple metals and binary alloy phases based on the face-centered cubic (fcc) structure are analyzed within the model of Fermi sphere – Brillouin zone interactions to understand the stability of original cubic structure and derivative structures with distortions, superlattices and vacancies. Examination of the Brillouin-Jones configuration in relation to the nearly-free electron Fermi sphere for several representative phases reveals significance of the electron energy contribution to the phase stability. Representation of complex structures in the reciprocal space clarifies their relationship to the basic cubic cell.

A series of Cu(II)-thiocyanato complexes derived from sterically hindered N-donors diamines were synthesized and characterized: catena-[Cu(Me₃en)(μ-NCS)(NCS)] (1), catena-[Cu(NEt₂Meen)(μ-NCS)(NCS)] (2), catena-[Cu(N,N,2,2-Me₄pn)(μ-NCS)(NCS)] (3), the dimeric: [Cu₂(N,N′-isp₂en)₂(μ-NCS)₂(NCS)₂] (4) and the monomeric complex [Cu(N,N′-t-Bu₂en)(NCS)₂] (5), where Me₃en = N,N,N′-Trimethylethylenediamine, NEt₂Meen = N,N-diethyl-N′-methylethylenediamine, N,N,2,2-Me₄pn = N,N,2,2-tetramethylpropylenediamine, N,N′-isp₂en = N,N′-diisopropylethylenediamine and N,N′-t-Bu₂en = N,N′-di(tert-butyl)ethylenediamine. The complexes were characterized by elemental microanalyse, IR and UV-Vis spectroscopy and single crystal X-ray crystallography. Density Functional Theory was used to evaluate the role of steric effects in compounds 4 and 5 and how this may affect the adaption of a specific geometry, NCS-bonding mode and the dimensionality of the resulting complex.

This research delves into the impact of complex low-speed wake flow structures on the aerodynamic characteristics of objects downstream. It employs the proper orthogonal decomposition (POD) method and the domain precursor simulation method to compare traditional methods and validate this approach. The study generates several flow structures of parallel dual-cylinder wakes with different scales and spacing. The variations in the aerodynamic coefficient of three downstream objects at various times passing through wakes of varying scales are appropriately compared and analyzed. The study establishes that the wake with a cylinder spacing of G=1.5 has a more compact and concentrated modal structure than that with a cylinder spacing of G=0.35. Smaller objects are more responsive to the wake flow structure with a spacing of G=1.5, whereas larger objects respond more to the flow structure with a spacing of G=0.35. The achieved results also reveal that the aerodynamic force coefficients of objects passing through the wakefield at different times are closely related to the temporal characteristics of the wake flow structure with different scales.

This study investigates the influence of the porous structure, on the density and the mechanical behaviour of new foam concretes incorporating hemp shives. A total of eight batches of foam concretes were manufactured and tested, made with a protein-based foam agent, containing cement, ground granulated blast furnace slag and Metakaolin as binder and hemp shives as natural aggregate. The effect of several parameters is studied, elaboration method (direct and preformed), amount of pozzolanic additions (0% and 30%) and incorporation of hemp shives (5 and 15 vol%) on the resulting physical properties, microstructure, porous structure and mechanical behaviour of the concretes. Hemp shives incorporation results in increased concrete porosity and air bubble radius, decreased uniformity and mechanical strength, and lower cohesion with the cement matrix compared to standard concretes.

Aluminum is a strategic mineral resource, and China’s aluminum production and consumption is fairly large. However, its supply guarantee is uncertain because of a high dependency on external raw materials. This uncertainty may expand, so finding a way to reduce the uncertainty of aluminum resource supply is especially important. This paper applies the SFA method to analyze the aluminum flows in mainland China from 1996 to 2014, and establishes a supply structure model to measure its supply guarantee degree. The results claim that: (1) China’s aluminum production can satisfy demand and even create a surplus; (2) Domestic self-productive primary and secondary aluminum increased at an annual rate of 12% and 24%; (3) The proportion of self-productive secondary aluminum in the supply structure increased from 7.7% in 1996 to 12.8% in 2014, while that of primary aluminum decreased from 79.6% to 42.8%; (4) The total supply guarantee degree decreased from 87.3% to 55.6% in this period. These results provide a feasible way to solve this plight: the proportion of secondary aluminum in the supply structure should be enhanced, and an efficient aluminum resource recycling system needs to be established as soon as possible to ensure its sustainable supply.

The combination of chemical cross-linking and mass spectrometry is currently a progressive technology for deriving structural information of proteins and protein complexes. In addition, chemical cross-linking is a powerful tool for stabilizing macromolecular complexes for single particle cryo-electron microscopy. Broad pallets of cross-linking chemistry, currently available for the majority of cross-linking experiments, still rely on the amine-reactive N-hydroxysuccinimide esters targeting mainly N-termini and lysine side chains. These cross-linkers are divided into two groups: water soluble and water insoluble; and research teams prefer one or another speculating on the benefits of their choice. However, the effect of cross-linker polarity on the outcome of cross-linking reaction has never been studied. Herein, we use both polar (bis(sulfosuccinimidyl) glutarate) and non-polar (disuccinimidyl glutarate) cross-linkers and systematically investigated the impact of cross-linker hydrophobicity on resulting distance constraints, using bovine serum albumin as a model protein.

While the underwater submersible encounters internal solitary wave (ISW), its loadings and motions would be seriously disturbed. To investigate the interaction effect between the suspended submersible and ISW, a three dimensional ISW-submersible interaction numerical model was established based on the Computational Fluid Dynamics (CFD) method. The generation and propagation of ISW was simulated in a two-layer fluid numerical wave tank according to the eKdV theory. The standard operation equation of submersible was introduced to simulate the six degree of freedom (6DoF) motions of submersible combined with the overset dynamic mesh method. The motion simulation method of submersible was effectively validated by comparing with published experimental results on the motion responses of the slender body under the ISW. Based on the constructed numerical model, the dynamic mechanism between the suspended submersible and ISW were studied, and the effects of the initial submerged depths and the ISW amplitudes on the dynamic responses of the submersible were revealed. According to the numerical results, the motions of the submersible have been significantly determined by its initial submerged depths. The submersible located above the ISW interface has a significant motion along the propagation direction of ISW and its motion trajectory resembles a counterclockwise semi ellipse. The motions of the submersible located below the ISW interface follows with the trace of the lower layer fluid which presented as an unclosed clockwise ellipse. The corresponding motions of the submersible would be increased as the increase of the ISW amplitudes.

Prompt removal of misfolded membrane proteins and misassembled membrane protein complexes is essential for membrane homeostasis. However, the elimination of these toxic proteins from the hydrophobic membrane environment has high energetic barriers. Transmembrane FtsH is the only known ATP-dependent protease responsible for this task, unlike other well-studied soluble ATP-dependent proteases. The mechanisms by which FtsH recognizes, unfolds, translocates, and proteolyzes its substrates remain unclear. Here, we report the crystal structures of the Thermotoga maritima FtsH periplasmic domain (PD) in an associative trimeric state at a 1.5-1.95 Å resolution. We also describe the pH-dependent oligomerization states of the isolated PD using dynamic light scattering. These observations help us understand how FtsH recognizes membrane-anchored misfolded proteins.

In recent years, the biomimetic potential of lignified or partially lignified fruit pericarps has moved into focus. For the transfer of functional principles into biomimetic applications, a profound understanding of the structural composition of the role models is important. The aim of this study was to qualitatively analyse and visualize the functional morphology of the coconut endocarp on several hierarchical levels, and to use these findings for a more precise evaluation of the toughening mechanisms in the endocarp. Eight hierarchical levels of the ripe coconut fruit were identified using different imaging techniques, including light and scanning electron microscopy as well as micro-computer-tomography. These range from the organ level of the fruit (H0) to the molecular composition (H7) of the endocarp components. A special focus was laid on the hierarchical levels of the endocarp (H3-H6). This investigation confirmed that all hierarchical levels influence the crack development in different ways and thus contribute to the pronounced fracture toughness of the coconut endocarp. By providing relevant morphological parameters at each hierarchical level with the associated toughening mechanisms, this lays the basis for transferring those properties into biomimetic technical applications.

Polyurethanes are materials with a strong structure-property relationship. The goal of this research was to study the effect of a polyol blend composition of polyurethanes on its properties using a mixture design and setting mathematic models for each property. Water absorption, hydrolytic degradation, contact angle, tensile stretch, hardness and modulus were studied. Additionally, Thermal stability was studied by thermogravimetric analysis. Area under the curve was used to evaluate the effect of polyol blend composition on thermal stability and kinetics of water absorption and hydrolytic degradation. Least squares were used to calculate the regression coefficients. Models for the properties were significant, and lack of fit was not (P<0.05). Fit statistics suggest both good fitting and prediction. Water absorption, hydrolytic degradation and contact angle were mediated by the hydrophilic nature of the polyols. Tensile strength, modulus and hardness could be regulated by the molecular weight and hydroxyl index of the polyols. Regression of DTG curves from thermal analysis showed improvement of thermal stability with the increase of PCL and PE. An ANOVA test of the model terms demonstrated that three component effects on bulk properties like water absorption, hydrolytic degradation, hardness, tensile strength and modulus, and the PEG*PCL interaction with the contact angle, which is a surface property. Mixture design application allowed for an understanding of the structure-property relationship through mathematic models.

Comparison of the influence of conditioning temperature of microspheres made of medical grade poly(L-lactide) (PLLA) and polylactide with 4wt.% of D-lactide content (PLA), on its thermal and structural properties is presented. The microspheres were fabricated by solid-in-oil-in-water method for application in additive manufacturing. The microspheres were annealed below glass transition temperature (Tg), above Tg but below onset of cold crystallization, and at two temperatures selected from the range of cold crystallization corresponding to crystallization of α’ and α form of poly(L-lactide) respectively, i.e., at 40°C, 70°C, 90°C and 120°C, in order to verify the influence of conditioning temperatures on sinterability of microspheres set as sintering window (SW). Based on differential scanning calorimetry measurements SW of microspheres were evaluated with consideration of existence of cold crystallization and reorganization of crystal polymorph. The results indicate that the conditioning temperature influence on availability and range of SW that depending on the D-lactide presence. We postulate the need for an individual approach for polylactide powders in determining the SW as a temperature range free of any thermal events. Moreover, other core powder characteristic, such as residual solvent content, morphology, particle size distribution, powder flowability and thermal conductivity, as a key property for successful laser sintering, are characterized. The microspheres are close to sphere and the size of microspheres are below 100 µm. Residual solvents content decreases with the increase of annealing temperature. The thermal conductivity is 0.073 W/mK and 0.064 W/mK for PLA and PLLA microspheres, respectively, and it depends on the spherical shape of the microspheres. Furthermore, the WAXD studies prove that an increase in the conditioning temperature causes a slight increase in crystallinity degree for PLLA microspheres and clear increase in crystallization for PLA microspheres.

: The article examines the regularities of structure formation of ultrafine fibers based on poly-3-hydroxybutyrat under the influence of technological (electrical conductivity, viscosity), molecular (molecular weight), and external factors (low-molecular and nanodispersed substances of different chemical nature). Systems with polar substances are characterized by the presence of intermolecular interactions and the formation of a more perfect crystalline fiber structure. Changes in technological and molecular characteristics affect the fiber formation process, resulting in alterations in the morphology of the non-woven fabric, fiber geometry, and supramolecular fiber structure. Polymer molecular weight, electrical conductivity, and solution viscosity influence fiber formation and fiber diameter. The fiber structure is heterogeneous, consisting of both crystalline and non-equilibrium amorphous phases. This is significant in the development of matrix-fibrillar systems for drug delivery, bioactive substances, antiseptics, tissue engineering constructs, tissue engineering scaffolds, artificial biodegradable implants, sorbents, and other applications.

Chronic kidney disease patients treated by hemodialysis present a high cardio-vascular morbidity and mortality. There is an imperative need for novel biomarkers in identifying and to offer possible therapeutically intervention in these patients. We performed a prospective observational cohort study on 77 patients in the period October 2021 – October 2023. We measured serum plasma levels of Interleukin 1-Beta, Galectin 3, human suppression of tumorigenicity factor 2, bone morphogenetic protein 2 and fibroblastic growth factor 23 at the inclusion. We evaluated the correlations of these biomarkers with cardiac function and structure evaluated by echocardiography. Mean age was 61.02 (±11.81) years, 45 (56.2%) males and with a dialysis vintage of 4.95 (2.4-7.8) years. Median ejection fraction was 51 (43-54 %) and more than two thirds of the patients presented valvular calcifications. Overall mortality was 22%. Interleukin 1-Beta correlated positively with ejection fraction and global longitudinal strain and negatively with left atrium diameter and left ventricle tele systolic diameter. Galectin 3 values negatively correlated with aortic valve fibrosis and mitral valve calcifications and human suppression tumorigenity factor 2 negatively correlated with mitral valve calcifications. Some of these novel biomarkers could be used to better asses the cardio-vascular disease in patients on maintenance hemodialysis.

Micro satellites must survive severe mechanical conditions during their launch phase. Therefore, structural design requirements are imposed on the micro satellites. These requirements are the strength requirement and the stiffness requirement. Usually, the structural design of a micro satellite is performed using the internal stress analysis and the natural frequency analysis, which are based on a Finite Element Method (FEM). The validity of this structural design is evaluated through vibration tests. In an early stage of development, which has a FEM model of a satellite in the process of creation, presumption of the natural frequency of a satellite may be difficult. In this study, a simple method for determining the longitudinal and lateral minimum natural frequencies of the micro satellites during the ascent phase was clarified. The structure of the micro satellites used in this research is made of aluminum alloy, and they have a monocoque structure. The Young's modulus and moment of inertia of area used to calculate the minimum natural frequencies were determined using the area ratio of the monocoque structure to the entire satellite. When this method is used, the estimated minimum natural frequencies of the longitudinal direction and the lateral direction are in agreement with the measured values acquired by the vibration tests. In order to shorten the process of micro satellites development, this paper describes a practical estimation method of the minimum natural frequency for micro satellites.

Soil-structure interaction (SSI) could affect the seismic response of structures. Since liquid storage tanks are vital structures and must continue their operation under severe earthquakes, their seismic behavior should be studied. Accordingly, the seismic response of liquid storage tanks founded on half space soil is scrutinized under different earthquake ground motions. To better comparison, the six considered ground motions are classified based on their pulse like characteristics, into two groups, named far and near fault ground motions. To model the liquid storage tanks, the simplified mass-spring model is used and the liquid is modeled as two lumped masses known as sloshing and impulsive, and the interaction of fluid and structure is considered using two coupled springs and dashpots. The SSI effect, also, is considered using a coupled spring and dashpot. Besides, four types of soils are used to consider wide variety of soil properties. To this end, after deriving the equations of motion, the MATLAB programming is employed to obtain the time history responses. Results show that although the SSI effect leads to decrease the impulsive displacement, overturning moment and normalized base shear, the sloshing (or convective) displacement is not affected by such effects due to its long period.

1) Introduction: Brain parcellation is an important processing step in the analysis of structural brain MRI. Existing software implementations are optimized for fully developed adult brains, and provide inadequate results when applied to neonatal brain imaging. 2) Methods: We developed a semi-automated pipeline, NeBSS, for extracting 50 discrete brain structures from neonatal brain MRI, using an atlas registration method that leverages the existing ALBERT neonatal atlas 3) Results: We demonstrate a simple linear workflow for neonatal brain parcellation. NeBSS is robust to variation in imaging acquisition protocol and magnet field strength. 4) Conclusion: NeBSS is a robust pipeline capable of parcellating neonatal brain MRIs using a simple processing workflow. NeBSS fills a need in clinical translational research in neonatal imaging, where existing automated or semi-automated implementations are too rigid to be successfully applied to multi-center neuroprotection studies and clinically heterogeneous cohorts. The software is open source and freely available.

Capital structure decision plays an imperative role in firm’s performance. Recognizing the importance, there has been many studies inspected the rapport of capital structure with performance of firms and findings of those studies are inconclusive. In addition, there is relative deficiency of empirical studies examining the link of capital structure with performance of banks in Bangladesh. This paper attempted to fill this gap. Using panel data of 22 banks for the period of 2005-2014, this study empirically examined the impacts of capital structure on the performance of Bangladeshi banks assessed by return on equity, return on assets and earnings per share. Results from pooled ordinary least square analysis show that there are inverse impacts of capital structure on bank’s performance. Empirical findings of this study is of greater significance for the developing countries like Bangladesh because it will call upon concentration of the bank management and policy makers to pursue such policies to reduce reliance on debt and to accomplish optimal level capital structure. This research also contributes to empirical literatures by reconfirming (or otherwise) findings of previous studies.

Hepatitis C virus (HCV) is a major medical health burden and leading cause of chronic liver disease and cancer worldwide. More than 58 million people are chronically infected with HCV, with 1.5 million new infections occurring each year. An effective HCV vaccine is a major public health and medical need as recognized by the World Health Organization. However, due to the high variability of the virus and its ability to escape the immune response, HCV rapidly accumulates mutations making a vaccine a formidable challenge. An effective vaccine must elicit broadly neutralizing antibodies (bnAbs) in a consistent fashion. After decades of studies from basic research through clinical development, the antigen of choice is considered to be the E1E2 envelope glycoprotein due to conserved, broadly neutralizing antigenic domains located in the constituent subunits of E1, E2, and the E1E2 heterodimeric complex itself. The challenge has been elicitation of robust humoral and cellular responses leading to broad virus neutralization due to the relatively low immunogenicity of this antigen. In view of this challenge, structure-based vaccine design approaches to stabilize key antigenic domains have been hampered due to the lack of E1E2 atomic-level resolution structures to guide them. Another challenge has been development of a delivery platform in which a multivalent form of the antigen can be presented in order to elicit a more robust anti-HCV immune response. Recent nanoparticle vaccines are gaining prominence in the field due to their ability to facilitate a controlled multivalent presentation and trafficking to lymph nodes, where they can interact with both the cellular and humoral components of the immune system. This review focuses on recent advances in understanding the E1E2 heterodimeric structure to facilitate a rational design approach and the potential for development of a multivalent nanoparticle-based HCV E1E2 vaccine. Both aspects are considered important in the development of an effective HCV vaccine that can effectively address viral diversity and escape.

The study conducted in this paper is focused on a predominantly residential area of the City of Ljubljana – Koseze, which is characterized by generally favorable (bio)climatic conditions. Nonetheless, thermal satellite imaging showed that residential neighborhoods within the Koseze district display unexpected variations in summer temperatures. This observation called into question the benefits of existing bioclimatic features and indicated the need to investigate and compare two neighborhoods with similar urban parameters, with the aim to identify morphological differential characteristics impacting urban heat island (UHI) intensity. By applying the study methodology based on a literature review, surveys of key precedents, detailed mapping in two Koseze locations, in situ measurements, observations and recordings, thermal imaging and the analyses of statistical data, as well as by defining the four main categories of morphological urban parameters – structure, cover, fabric and metabolism, it was concluded that both neighborhoods have common morphological elements mitigating the UHI effect. Additionally, it was found that the neighborhood with higher UHI intensity has several less favorable features, such as busier roads, larger surface of parking corridors, and the existence of underground parking space. The traffic as an element of urban morphology hence represents the main cause of differences among UHI levels in the two Koseze neighborhoods.

This study was aimed to investigate the effect of capital structure on firms’ profitability with special emphasis on Ethiopian Large Private Manufacturing Firms using panel data of five consecutive years (2006/07-2010/11G.C). The secondary data sources (audited financial statements) have been collected from the randomly selected thirty three large private manufacturing firms in Ethiopia. Linear regression model has been employed to analyze the relationship between firms’ profitability and capital structure. Specifically, Random-effect Generalized Least Square of panel data regression model has been selected to empirically test the literature driven hypotheses. Finally, the findings of this study revealed that a significant positive relationship between firms’ profitability and total debt ratio which indicate firm’s capital structure.

There is tremendous interest, in the economic literature, for the determinants of firms’ capital structure decisions. A rich body of empirical works now exists that purports to identify firm- and country-level factors affecting firms’ financing patterns. In addition, more recently, a new stream of studies has emerged that investigates cross-regional variation in small firms’ capital structure. While small firms’ leverage does seem to vary across regions, at least in countries where significant regional differences in economic and financial development and in the quality of institutions exist, not much yet is known about variation in debt maturity, in debt in relation to equity, and between different types of small firms. The present paper aims to fill this gap through an empirical analysis of cross-regional variation in the capital structure of a sample of about 30,000 Italian small firms over a 13-year period, including the aftermath of the credit crunch that followed the 2007-8 global financial crisis. The findings confirm the view that small firms in underdeveloped regions are more financially constrained, but also amend some of the results shown in the literature, in particular by showing how small firms in Italy’s Southern regions have higher levels of equity and fixed assets than small firms in other regions.

In this study we have investigated the effect of the addition of Nb2O5 (up to 5 mol%) on the structure and luminescent properties of ZnO-B2O3 glass doped with 0.5 mol % Eu2O3 by using of infrared (IR), Raman and photoluminescence (PL) spectroscopy. Physical properties as molar volume, oxygen packing density and glass transition temperature were determined using the results of differential thermal analyisis (DTA) and Archimedes principle for density. IR and Raman spectra revealed that niobium ions incorporate into the base zinc borate glass as NbO4 trtraherda and NbO6 octahedra. A strong red emission from the 5D0 level of Eu3+ ions was registered under near UV (392 nm) excitation using the sharp 7F0 - 5L6 transition of Eu3+. The integrated fluorescence intensity ratio R (5D0 → 7F2/5D0 → 7F1) was calculated to estimate the degree of asymmetry around the active ion, suggesting a location of Eu3+ in non-centrosymmetric sites. The higher Еu3+ luminescence emission observed in zinc borate glasses containing 1÷5 mol% Nb2O5 compared to the Nb2O5-free zinc borate glass evidences that Nb2O5 is suitable component for modification of host glass structure and improving the emission intensity.

Grape dehydration is practiced widely in the food industry with large yields of sultanas produced globally. This paper proposes an investigation into grape microstructure changes as it is dried by imaging specimens at intervals during dehydration at two temperatures using scanning electron microscopy. Detailed images of the microstructure were obtained, and a unique image processing algorithm was developed to quantitatively analyse the properties of this microstructure. Two main methods were developed to obtain the complex boundaries of cells present in the grape tissue in over 36 SEM images. Segmentation of the binary image using an adapted watershed function obtained the most consistent and accurate morphological shape. This was compared to a secondary method which used Canny’s edge detection function, morphological closing and skeletonizing to outlines the cellular microstructure. MATLAB was utilised to convert these boundaries into measurable areas so that quantitative data on average cell area, perimeter and cell axis lengths was acquired. It was found that over drying time cell area and perimeter reduced as expected. Some variability in the data was clear due to only single samples being analysed for each temperature and time combination. The development of automatic image processing techniques will enable quantitative data to be extracted from these images. Trends in cell perimeter, diameter and shape will be used to demonstrate relationships between morphological structure, drying temperature, and duration.

By using the particle swarm optimization algorithm for crystal structure prediction, we reveal a newly orthorhombic Cmcm structure of HfB4, which is more energetically superior to the previously proposed YB4-, ReP4-, FeB4-, CrB4-, and MnB4-type structures in the considered pressure range. The phonon dispersion and elastic constants calculations confirm that the new phase is dynamically and mechanically stable. The calculated large shear modulus (240 GPa) and high hardness (45.7 GPa) imply that the predicted Cmcm-HfB4 is a potential superhard material. Meanwhile, the directional dependences of the Young's modulus, bulk modulus, and shear modulus for HfB4 are systematically investigated. Further analyses of the density of states and electronic localization function indicate that the strong B-B and B-Hf covalent bonds greatly contribute to its high hardness and stability.

The increasing demand for transporting people and goods, rail system is needed for enhancement. An architectural design of train station can significantly impact investment from any government. However, a proper guideline for designing the train station in tropical climate is not publicized. This review examine railway station design through an analysis of student design theses in Thailand, from 1983 to 2022. Furthermore, the building analyses on architectural design theory were done in terms of service area, form, entrance structure, roof structure, style, and design development. The analysis reveals curved and gable roofs are most frequent, followed by 3D curved roofs. HSR stations' main entrances are designed to represent local culture and save walking distance. Curved and gabled porticos provide the most extravagant main entryway, a feeling of grandeur and beauty. A public building's overlapping portico or curving gabled portico lends majesty and refinement to its façade. Architects and designers strive to make buildings more attractive and practical. Besides, university-designed stations prioritize conceptual design and functional space over cost. Finally, railway station design should prioritize transparency, connectivity, movement, and cost- and time-efficiency. Research gaps are identified, such as designing user-friendly for thermal comfort and design-for-all the railway station in tropical climate, are critical for future evaluation.

Background: Wheat root rot disease due to soil-borne fungal pathogens leads to tremendous yield losses worth billions of dollars worldwide every year. It is very important to study the relationship between rhizosphere fungal diversity and wheat roots to understand the occurrence and development of wheat root rot disease. Results: A significant difference in fungal diversity was observed between the diseased and healthy groups in the heading stage, but the trend was the opposite in the filling stage. The abundance of most genera with high richness decreased significantly from the heading to the filling stage in the diseased groups; the richness of approximately one-third of all genera remained unchanged, and only a few low-richness genera, such as Fusarium and Ceratobasidium, had a very significant increase from the heading to the filling stage. In the healthy groups, the abundance of most genera increased significantly from the heading to the filling stage; the abundance of some genera did not change markedly, or the abundance of very few genera increased significantly. Physical and chemical soil indicators showed that low soil pH and density, increases in ammonium nitrogen, nitrate nitrogen and total nitrogen contributed to the occurrence of wheat root rot disease. Conclusions: Our results revealed that in the early stages of disease, highly diverse rhizosphere fungi and a complex community structure can easily cause wheat root rot disease. The existence of pathogenic fungi is a necessary condition for wheat root rot disease, but the richness of pathogenic fungi is not necessarily important. The increases in ammonium nitrogen, nitrate nitrogen and total nitrogen contributed to the occurrence of wheat root rot disease. Low soil pH and soil density are beneficial to the occurrence of wheat root rot disease.

This paper proposes a lightweight joint with bamboo culm cross connection, which is constructed by screwing one side of the screw into the other side of the wooden plug, its simple construction makes it easy to manufacture and cost-effective. This form connects adjacent bamboo culms to form corner joints, and bolt connects adjacent bamboo culm frames to form edge joints, to explore the mechanical properties of the combination joints formed by corner joints and edge joints, by combining experiments and numerical simulations, the method discovered and explained the relationship and mechanism between the number and position of bolts and the stiffness of edge joints. A calculation model for frame-unit bamboo culm members considering semi-stiffness of joints is proposed, and the conversion equations between linear stiffness of corner and edge joint and their rotational stiffnesses are derived. By establishing the series and parallel relationship between the corner and edge joints in the assembled members, a generalized relational equation between the total stiffness of the assembled joint and the stiffness of the corner and edge joints is derived. A numerical simulation method for frame-unit bamboo culm members with semi-rigid joints is proposed, which can obtain the stiffness calculation formula of edge joints and the average rotational stiffness value of semi-rigid corner joints. A finite element analysis method based on semi-rigid joints is proposed for frame-unit bamboo culm members, and the internal force sketches and calculation methods for bamboo culms and joints are presented, which can be used for the internal force analysis and design of frame-unit bamboo culm lattice structures.

We introduce new metric structures on a smooth manifold (called “weak" structures) that generalize the almost contact, Sasakian, cosymplectic, etc. metric structures (φ,ξ,η,g) and allow us to take a fresh look at the classical theory and find new applications. This assertion is illustrated by generalizing several well-known results. It is proved that any Sasakian structure is rigid, i.e., our weak Sasakian structure is homothetically equivalent to a Sasakian structure. It is shown that a weak almost contact structure with parallel tensor φ is a weak cosymplectic structure and an example of such a structure on the product of manifolds is given. Conditions are found under which a vector field is a weak contact vector field.

A novel series of thiazole based-1,3,4-thiadiazoles were designed and prepared via the reaction of the 2-(4-methyl-2-phenylthiazole-5-carbonyl)-N-phenylhydrazinecarbothioamide with the appropriate hydrazonoyl chlorides. The structures of the newly synthesized compounds were established based on spectroscopic evidences and their alternative syntheses. Thirteen new 1,3,4-thiadiazoles have been evaluated for their anticancer activity against liver carcinoma cell line (HepG2). Also, their structure activity relationship (SAR) was studied. The 1,3,4-thiadiazoles 12d, 12c, 6g,18b, 6c, and 6f(IC₅₀ = 0.82, 0.91, 1.06, 1.25, 1.29 and 1.88 µM, respectively) have promising antitumor activity against liver carcinoma cell line (HepG2).

The structure of arylpiperazine moieties as an important pharmacophore could generate wide pharmacological activities．Arylpiperazine derivatives referred in this paper possessed antitumor activity. The title compounds were crystallized by slow evaporation. 2-(4-(2-(4-Phenylpiperazin-1-yl)ethyl)benzyl)isoindoline-1,3-dione(1), 2-(4-(2-(4-(4-Bromophenyl)piperazin-1-yl)ethyl)benzyl)isoindoline-1,3-dione (2) and 2-(4-(2-(4-(4-Chlorophenyl)piperazin-1-yl)ethyl)benzyl)isoindoline-1,3-dione (3) crystallizes in the triclinic space group P-1 with two molecules in the unit cell. The unit cell parameters for 1 are a = 6.9159(14) Å, b = 9.999(2) Å, c = 16.925(3) Å, α = 88.25(3)°, β = 85.14(3) °, γ = 79.22(3) °. The unit cell parameters for 2 are a = 6.9995(14) Å, b = 9.919(2) Å, c = 17.671(4) Å, α= 97.55(3)°, β = 92.19(3) °, γ = 102.23(3) °. The unit cell parameters for 1 are a = 6.9872(14) Å, b = 9.863(2) Å, c = 17.557(4) Å, α=96.81(3)°, β = 91.89(3) °, γ = 101.74(3) °. Pi-pi interactions were observed between molecules, and compound 2 and 3 showed halogen interactions between molecules nearby, which was different from compound 1.

Background: Targeting Hepatitis B virus (HBV) infection in human is crucial due to its adverse. Herbal medicine has long been significant in this regard, with flavonoids demonstrating promising results. Hence, establishing a way of identifying flavonoids with anti-HBV activities is the aim of the present study. Methods: Flavonoid structures with anti-HBV activities were retrieved. A flavonol-based pharmacophore model was established using LigandScout v4.4. Screening was performed using the PharmIt server. A QSAR equation was developed and validated with independent sets of compounds. Applicability domain (AD) was defined using Euclidean distance calculations for model validation. Results: The best model, consisting of 57 features was generated. HTS using the flavonol-based model resulted in 509 unique hits. The model's sensitivity and specificity were 71% and 100%, respectively. The QSAR model with two predictors, x4a and qed, exhibited strong predictive performance with an adjusted-R² value of 0.85 and 0.90 of Q2. Conclusion: The QSAR model has been validated with two separate chemical sets, guaranteeing the model's reproducibility and usefulness for other flavonols by utilizing the predictive characteristics of X4A and qed. These results provide new possibilities for discovering future anti-HBV drugs by integrating modeling and experimental research.

The construction industry has a notable negative impact on the environment; thus, the promotion of the use of timber structures is an alternative to mitigate its effects. The research develops an artificial intelligence-based decision approach in the calculation of timber structures focused on the enhancement of the sustainability of roof structures. Based on the optimization carried out through genetic algorithms and the framework established in Eurocode 5, a general set of equations has been proposed for a laminated timber roof structure. The tool, which determines the most suitable roof structure for each strength class of laminated timber, allows for the determination of the dimensions of beams and purlins and their respective separations in order to minimize wood consumption. The ultimate goal is to offer multiple solutions regarding strength classes and structural designs in order to foster informed sustainable choices that promote efficient use of resources in construction.

In order to study the way how to improve the spatial action of precast monolithic composite floor slabs, and would replace the cast-in-place surface layer for reduce the weight of structure, using pseudo-dynamic tests on 1/4 scale models of two-span and three-story frame structure. The lateral load tests compared the stresses and displacements with cast-in-place floor frame-shear wall structure (SJ1) and precast monolithic floor frame-shear wall structure with X horizontal braces at the bottom of the floor (SJ2). The results show the X horizontal braces can improve the spatial action. Structural integrity (SJ2) as well as the effective transmission of the horizontal force can be ensured by additional X bracing at the bottom of the rigidity of the floor without cast-in-place concrete topping. The results show that X horizontal braces more effectively transfer horizontal, which provides a beneficial reference for similar research.

Due to the vast conformational space proteins can adopt, accurate and efficient prediction of protein structure remains still a challenging task, coupled with the intricacies of interatomic interactions and the limitations of current computational models in effectively navigating this complex molecular landscape. Additionally, the lack of comprehensive experimental data for all protein structures further exacerbates the difficulty in reliable machine learning-based prediction of the three-dimensional conformations of the proteios building block of life. Geometrically, Cartesian coordinate system (CCS, X, Y and Z) and spherical coordinate system (SCS, ρ, θ and φ) are two interconvertible coordinate systems, and are like two sides of one coin. Since the beginning of Protein Data Bank (PDB) in 1971, CCS has been the default approach to specify atomic positions with X, Y and Z in PDB. In this manuscript, therefore, I present a novel method for the reversible spherical geometric conversion of protein backbone structure coordinate matrices to three independent vectors: ρ, θ and φ. This reversible conversion facilitates lossless extraction of essential structural features from protein backbone structural data, enabling the development of advanced novel algorithms for protein structure prediction in future. In short, this inter-atomic SCS approach offers a comprehensive yet efficient means of representing protein backbone geometry, leveraging spherical coordinates to capture spatial relationships in a compact and intuitive inter-atomic manner, and to provide a robust framework for reversible feature extraction for the ongoing efforts in advancing the field of protein structure prediction, the holy grail of computational structural biology.

Chitosan (CS) nanoparticles are under investigation for a wide range of applications in nanomedicine. The structural, molecular and physicochemical properties of chitosan nanoparticles have a direct bearing on their efficacy in drug conjugation and delivery, gene delivery, and tissue engineering. Herein we report on the structural, morphological and molecular properties of chitosan nanoparticles synthesized using the ionic gelation method with the intended purpose of being used for drug delivery. The chitosan nanoparticles (CS-NPs) were prepared in the 0.25 to 1.0% w/v concentration range, whereas separate samples of the 1.0% w/v CS-NPs were also functionalized with polyethylene oxide (PEO) alone and with a diblock copolymer of PEO and polypropylene glycol (PPG). The average size of the CS-NPs was determined from TEM imaging to be in the range of 11.3 to 14.8 nm. The XRD and TEM analyses show that the CS-NPs have semi-crystalline structure with the degree of crystallinity depending upon the nature of synthesis. Our results show that functionalizing the 1.0% w/v CS-NPs with PEO increases the degree of crystallinity whereas functionalizing with the diblock copolymer PEO - PPG results in a significant increase in their degree crystallinity. The CS/TPP concentration (CS:TPP fixed at 1:1 ratio) had no apparent effect on the degree of crystallinity of the CS-NPs. The results from the FTIR analysis confirm incorporation of TPP with CS in the CS-NPs. Additionally, FTIR analysis shows an enhancement of hydrogen bonding that is consistent with the increase in the degree of crystallinity of the CS-NPs.

Due to its large hole mobility, Organic Rubrene (C42H28) has attracted research questions on its applications in electronic devices. In this work, extensive first-principles calculations were made to predict some temperature and doping dependent properties of Organic Semi- conductor Rubrene. We use Density Functional Theory (DFT) to investigate the electronic structure, elastic and transport properties of the Orthorhombic phase of the Rubrene compound. The calcu- lated band structure shows the Orthorhombic phase has a direct bandgap of 1.26 eV. From the Vickers hardness (1.080 GPa), our calculations show that Orthorhombic Rubrene is not a super hard material and can find useful application as a flexible semicon- ductor. The calculated transport Inverse Effective Mass and Elec- tronic Fitness Function show that the Orthorhombic Rubrene Crystal Structure is a p-type thermoelectric material at high temperatures.

Nanoporous membranes promise energy-efficient water desalination. Hexagonal boron nitride (h-BN), like graphene, exhibits outstanding physical and chemical properties, making it a promising candidate for water treatment. We employed Car–Parrinello molecular dynamics simulations to establish accurate modeling of Na+ and Cl- permeation through hydrogen passivated nanopores in graphene and h-BN membranes. In these complex systems the classical potentials cannot properly account for the physics at play. We demonstrate that ion separation works well for the h-BN by imposing a barrier of 0.13 eV and 0.24 eV for Na+ and Cl- permeation respectively, compared to the graphene where the Cl- ion faces a negative barrier of 0.68 eV and is prone toward blockade and Na+ permeation is associated with a slightly negative barrier of 0.03 eV. From the change in the solvation shell, we get the following trend: Na/h-BN > Na/G > Cl/G > Cl/h-BN. We argue that the trend in the permeation barrier changes to Cl-h-BN > Na-h-BN > Na-G > Cl-G due to a combination of several interactions, including the distortion of the water network induced by the ions, the ion-water interaction, and the ion-nanopore interaction. Overall, the desalination performance of h-BN surpasses that of their graphene counterparts.

A reliable and efficient rail track defect detection system is essential for maintaining rail track integrity and avoiding safety hazards and financial losses. Eddy current (EC) testing is a non-destructive technique that can be employed for this purpose. The trade-off between spatial resolution and lift-off should be carefully considered in practical applications to distinguish closely spaced cracks such as those caused by rolling contact fatigue (RCF). A multi-channel eddy current sensor array has been developed to detect defects on rails. Based on the sensor scanning data, defect reconstruction along the rails is achieved using an inverse algorithm that includes both direct and iterative approaches. In experimental evaluations, the EC system with the developed sensor is used to measure defects on a standard test piece of rail with a probe lift-off of 4-6 mm. The reconstruction results clearly reveal cracks at various depths and spacings on the test piece.

Prosthetic device is designed to function as a replacement for a missing limb and typically consists of suspension, liner, socket, pylon and foot components. The objectives of this research are to design a pylon component of a transtibial prosthetics by implementing auxetic metamaterial and to also validate performance of the designed pylon under quasi-static and dynamic conditions. The design and analysis processes are conducted using the finite element analysis and its effectiveness is validated by experimental testing of the prototype pylon sample. In the design process, the pylon structure is formulated by rearranging 2D re-entrant hexagon model into 3D model. It is identified from the design evaluation that the pylon exhibits the stiffness of the value of 79.24, 2371.6, and 13344 kN/m for the ligament thickness variation of 0.3 mm, 1 mm, and 2 mm, respectively. This directly indicates a capability of the stiffness tuning of the pylon by changing the ligament thickness. It is evaluated that the pylon with the ligament thickness of 0.3 mm causes the deformation of 0.53 cm during a single period of gait cycle, while the ligament thickness of the 1 mm causes the deformation of 0.4 cm. The deformation physically indicates the energy absorption of the pylon structure and hence the thinner ligament, the higher energy absorption provides. It is also found from the deformation transition of the primary and secondary bends, the negative Poisson’s ratio is occurred in 3D model transformed from 2D re-entrant hexagon.

Point defects induced by doping rare earth elements RE (Nd, Er) into the magnesium oxide host were investigated by classical atomistic simulations utilising the General Utility Lattice Program (GULP). Formation and association energies were calculated for the potential defect structures. Both isolated defects and defect complexes were considered. The most energetically favourable structures of defect complexes were found for rare earth doped and Li co-doped systems. The correlation between the association energy and the structure of the defect complex was investigated. The influences of Li were revealed with respect to energy and structure. The simulation results contribute to the understanding of the point defects of doped MgO and how Li influences the doping of rare earth elements in the MgO host.

: Soil free living nematodes community composition was compared for five agro-management systems in a basaltic soil. The sites differed in their long-term management system and were designated as organic farming (OM), conventional (MI), natural pasture (NP), foliage farming (FF) and open field (OF). The effect of five diverse land use types in vineyard growth in basaltic soils on soil free living nematodes, density, diversity, and functionality in the plant rhizosphere was examined. We found 22 families, 42 genera of which only 14 genera were present in all soil samples, three bacteria feeders, 4 fungi feeders, 3 omnivores-predators and 4 plant parasites, in the soil collected from the five sampling sites. The organic and conventional managements were found to influence soil free living nematode community and its trophic composition. The higher abundance of bacteria feeders included the Cephalobidae and Panagrolaimidae families. The fungi feeders included the Anguinidae and Aphelenchidae families. Ominvores-predators included the Aprocelaimidae and Qudsianematidae, and the plant parasites included the Anguinidae (genus Anguina), Nothotylenchidae and Tylenchidae families. The changes in plant parasite nematodes were one of the main pests in the below-ground rhizosphere biome. Promoting the bacterial community could be a beneficial and promising way for a considerable increase in organic management.

Computer simulation of normal and diseased human heart activity requires a 3D anatomical model of the myocardium, including myofibres. For clinical applications, such a model has to be constructed based on routine methods of cardiac visualisation such as sonography. Symmetrical models are shown to be too rigid, so an analytical non-symmetrical model with enough flexibility is necessary. Based on previously made anatomical models of the left ventricle, we propose a new, much more flexible spline-based analytical model. The model is fully described and verified against DT-MRI data. We show a way to construct it on the basis of sonography data. To use this model in further physiological simulations, we propose a numerical method to utilise finite differences in solving the reaction-diffusion problem together with an example of scroll wave dynamics simulation.

The aim of the study is to identify structural characteristics of melanocytic nevi. In this context using microscope, could be possible a good describtion related melanocytic nevi, reffering to youth pacients.Good to mention that in a human individual life, play a significant role, genetic, epigenetic, microbiomic, and proteomic factors together with others. Future directions refers to preventive and prophylactic methods.

The paper discusses the mechanism of montmorillonite structure alteration and bentonites properties modification (on the example of samples from clay deposit Taganka, Kazakhstan) due to the thermochemical treatment (treatment with inorganic acid solutions at different temperatures, concentrations and reaction times). With the use of the suit of methods certain processes were distinguished: transformation of montmorillonite structure, which appears in the leaching of interlayer and octahedral cations, protonation of the interlayer and OH groups at octahedral sheets. Changes in the structure of the 2:1 layer of montmorillonite and its interlayer result in significant changes in the properties – reduction of cation exchange capacity and an increase of specific surface area. The results of the work showed that bentonite clays retain a significant portion of its adsorption properties even after the long term and intense thermochemical treatment (6M HNO3, 60°C, 108 hours)

In this article we review the advances that have been made on the understanding of the high-pressure structural, vibrational, and electronic properties of wolframite-type oxides since the first works in the early 1990s. Mainly tungstates, which are the best known wolframites, but also tantalates and niobates, with an isomorphic ambient-pressure wolframite structure, have been included in this review. Apart from estimating the bulk moduli of all known wolframites; the cation-oxygen bond distances and their change with pressure have been correlated with their compressibility. The composition variations of all wolframites have been employed to understand their different structural phase transitions to post-wolframite structures as a response to high pressure. The number of Raman modes and band gap energy changes have been also analyzed in the basis of these compositional differences. The reviewed results are relevant for both fundamental science and for the development of wolframites as scintillating detectors. The possible next research venues of wolframites have also been evaluated.

The attitude dynamics and orbit dynamics of large rigid space structures are coupled with each other under gravity gradient, which may affect the stability of the large rigid space structures. In this paper, the gravity gradient stability of a large rigid space structure is studied under both small and large disturbances. Based on the rigid body dynamics and orbit dynamics, an accurate dynamic model without any linearization of the large rigid space structure is established via the natural coordinate formulation (NCF), which is able to describe the large overall motions of the structures. By using the generalized-α algorithm, the gravity gradient stability of the large rigid space structure is simulated and analyzed via various examples, including the influence of large disturbance angles, the positions at the stabilization and unstabilization regions. Finally, the relationship between spinning stability and gravity gradient stability is also investigated via a large spinning space structure.

The study of the tribological behavior of the braking system in auto vehicles requires knowing the characteristics of the material in contact and, in the work process, for the friction pair, brake disc-pads. Materials structural analysis is necessary because the wear process depends on the friction pair chemical composition, and brake disk-pads, respectively on the work process parameters (pressing force, rotational speed, traffic conditions, etc.). The material of the brake discs is generally the same gray cast iron, but the brake pads can be semi-metallic (particles of steel, copper, brass, and graphite, all united with a special resin), organic materials (particles of rubber, glass, and kevlar all joined with the help of a resin), composite materials that contain different constituents and ceramic materials (rarely have small copper particles). Therefore, the purpose of the paper is to know the crystalline structure and the mechanical properties of the brake pad materials, through specific studies and analyses, with important implications on the friction and wear behavior.

A novel process design for damage-free and highly accurate positional integration of an optical multi-axial force sensor into a hollow tube by means of rotary swaging is introduced. Numerical simulations reveal relevant process phenomena of thin disc joining inside a pre-toothed hollow tube and help to find an optimal process design. Experimental trials show a significant effect of axial material flow and the number of tools in a rotary swaging process. By taking these effects into account, a successful form- and force-fit joining of the sensor carrying discs into the tube can be achieved. A successful joining of an optical sensor for bending forces and torque measurement shows hysteresis-free sensory behavior and thus backlash-free joining of the sensor carrier discs. The paper finishes with presenting an approach for closed-loop position controlling during the joining process and numerically investigation of the process design.

In this study, a high energy conversion efficient dye-sensitized solar cells (DSSC) was successfully fabricated by attaching a double anti-reflection (AR) layer which is composed of a subwavelength moth-eye structured polymethyl methacrylate (PMMA) film and a polydimethylsiloxane (PDMS) film. The efficiency is up to 6.79%. The moth-eye structured PMMA film was fabricated by using anodic aluminum oxide (AAO) template which is simple, low-cost and scalable. The nano-pattern of AAO template has been precisely reproduced onto PMMA film. The photoanode is composed of Titanium dioxide (TiO₂) nanoparticles (NPs) with diameter of 25 nm deposited on the fluorine-doped tin oxide (FTO) glass substrate and the sensitizer N3. The double AR layer can effectively improve the short-circuit current density (JSC) and conversion efficiency from 14.77 to 15.79 mA/cm² and from 6.26% to 6.79%, respectively.

The present study aims to develop an efficient numerical method for computing the diffraction and radiation of water waves with horizontal long cylindrical structures, such as floating breakwaters. A higher-order scheme is used to discretize geometry of the structure as well as the relevant physical quantities. As the kernel of this method, Wehausen’s free-surface Green function is calculated by a newly-developed Gauss-Kronrod adaptive quadrature algorithm after elimination of its Cauchy-type singularities. To improve computational efficiency, a Chebyshev approximation approach is applied to a fast calculation of the Green function that needs evaluation thousands of times. In addition, OpenMP parallel technique is used to the formation of influence coefficient matrix, which significantly reduces CPU time. Finally, computations are performed on wave exciting forces and hydrodynamic coefficients for the long cylindrical structures, either floating or submerged. Comparison with other numerical and analytical methods demonstrates good performance of the present method.

Genetic variability in rice breeding program plays the very crucial role. It provides outstanding pool of superior alleles governing better agronomic and quality characters through association mapping. For the understanding of population structure and genetic relationship among the different rice lines is indispensable prior to setting of correlation among dynamic alleles and traits. In the present investigation, genetic diversity and population structure of 116 rice accessions by using 64 polymorphic SSR markers was targeted for the evaluation of the genetic relatedness and diversity. Genotyping assessment based on SSR markers revealed a total of 225 alleles, with an average PIC value of 0.755. The germplasm lines were classified into three distinct subgroups through population structure analysis, utilizing both model and distance-based approaches. AMOVA analysis showed that 11% of the total variation could be attributed to differences between groups, while the remaining 89% of the variation was likely due to differences within groups. The study suggests that the population structure and genetic relatedness should be considered when working with the core collection of 116 rice germplasm lines for association mapping, aiming to establish marker-trait associations.

CoO-ZnO-based composites have attracted considerable attention for the development of energy storage devices because of their multifunctional characterization and ease of integration with existing components. This paper reports the synthesis of CoO@ZnO (CZ) nanostructures on Ni foam by the CBD method for facile and eco-friendly supercapacitor applications. The formation of a CoO@ZnO electrode functioned with cobalt, zinc, nickel and oxygen groups was confirmed by X-ray diffraction, X-ray photoelectron spectroscopy, low and high-resolution of scanning electron microscopy, and transmission electron microscopy. The as-synthesized hierarchical nanocorn skeleton-like structure of CoO@ZnO-3h (CZ3h) electrode delivered a higher specific capacitance of 1136 F/g at a current density of 3 A/g with outstanding cycling stability, showing 98.3% capacitance retention over 3000 cycles in an aqueous 2 M KOH electrolyte solution. This retention was significantly better than that of other prepared electrodes, such as CoO (CO), ZnO (ZO), CoO@ZnO-1h (CZ1h), and CoO@ZnO-7h (CZ7h) (274, 383, 240 and 537 F/g, respectively). This superior capacitance was attributed to the ideal surface morphology of CZ3h, which is responsible for the rapid electron/ion transfer between the electrolyte and electrode surface area. The enhanced features of the CZ3h electrode highlight potential applications in high performance supercapacitors, solar cells, photocatalysis, and electrocatalysis.

The structural, elastic, and electronic properties of orthorhombic Cd2SiO4 and Hg2GeO4 were examined under varying pressure conditions using first-principles calculations based on densi-ty-functional theory employing the projector augmented wave method. The obtained cell pa-rameters at 0 GPa were found to align well with existing experimental data. We delved into the pressure-dependence of normalized lattice parameters and elastic constants. In Cd2SiO4, all lat-tice constants decreased as pressure increased, whereas in Hg2GeO4, parameters a and b de-creased while parameter c increased under pressure. Employing the Hill average method, we calculated the elastic moduli and Poisson’s ratio up to 10 GPa, noting an increase with pressure. Evaluation of ductility/brittleness under pressure indicated both compounds remained ductile throughout. We also estimated elastic anisotropy and Debye temperature under varying pres-sures. Cd2SiO4 and Hg2GeO4 were identified as indirect band gap insulators, with estimated band gaps of 3.34 eV and 2.09 eV, respectively. Interestingly, Cd2SiO4 exhibited a significant increase in band gap with increasing pressure, whereas the band gap of Hg2GeO4 decreased under pres-sure, revealing distinct structural and electronic responses despite their similar structures.

Biomass materials have received attention for energy storagebecaused of the advantage of low-cost, easy-to-prepare, and eco-friendliness. Three-dimensional carbon materialswith abundant pore structure gradually becomeresearch hotspot in high-performance energy storage. In this study, an easy-to-prepare, green, light and elastic activated carbon was present using the biomass Juncus effusus (JCE) via high-temperature pyrolysis, followed by activation in air. Compared with previously reported bio-carbons, the proposed air-activated bio-carbon contributes in the fabrication of pores to preserve the interconnected, reticular and tubular structure. Moreover, the interconnected porous material also inherits the excellent tenacity of the original JCE such as the material can be bended to below 90^o under an external force while maintaining structural integrity. The activated porous carbon material exhibits an enhanced electric double-layer capacitance (~210 F g^-1 at 1 A g^-1), with capacitance retention of ~78.62% at 10 A g^-1. The interconnected porous carbon microtubes electrode as a double-layer symmetric capacitor exhibits considerable capacitance retention (84%) after 2000 cycles at 1 A g^-1. The improved energy storage performance was proposed to be attributed to the shortened ionic diffusion distance and sufficient contact between the interface of the carbon electrode and electrolyte, which is resulted from the elastic, undamaged structure and types of pores. These results demonstrated that as-preparedcarbon materials have potentional application in symmetric capacitors.

Atmospheric turbulence characteristics are essential in determining the quality of astronomical images and implementing adaptive optics systems. In this study, the vertical distributions of optical turbulence at the Peak Terskol observatory (43.27472 ° N 42.50083 ° E, 3127 m a.s.l.) using the Era-5 re-analysis and scintillation measurements are investigated. For the closest reanalysis grid node to the observatory, vertical profiles of the structural constant of the air refractive index turbulent fluctuations Cn2 were obtained. The calculated Cn2(z) vertical profiles are compared with the vertical distribution of turbulence intensity obtained from tomographic measurements with Shack-Hartmann sensor. The atmospheric coherence length at the location of Terskol Peak was estimated. Using combination of atmospheric models and scheme paramaterization of turbulence, Cn2(z) profiles at Mt. Kurapdag were obtained. The values of atmospheric coherence length at the Peak Terskol are compared with estimated values of this length at the ten astronomical sites including Ali, Lenghu and Daocheng.

This article introduces a novel payload structure, which has been experimentally proven to have smaller impact force while the carried internal electronics remains intact. The study describes in details how materials and geometric structures were chosen based on information analysis. It is clarified how possible geometric structures and materials can be chosen to yield optimal efficiency. Finite element method simulations were carried out to investigate the mechanical properties of several geometric structures, which has led to the dodecahedron form. For the frame, Polylactic Acid were chosen as an optimal material. A low air pressure test for parts of the structure, and also the whole structure were carried out with successful results. Drop tests, with force measuring sensors and high speed videos, were carried out for measuring and comparing the maximal impact force of classical payloads and the novel one. Laboratory and real life tests demonstrated that the developed new structure is safer and it is applicable.

The rapid retreat of coastal cliffs poses a profound risk to property, transport infrastructure and public safety both in Ireland and globally. This study combines historical data (maps and orthophotos, 1842 to 2000) with contemporary UAV surveys (2019 to 2023) to quantify cliff top and cliff face retreat along a 250 m wide coastal drumlin at Silverstrand in Galway Bay, Ireland. Retreat rates for the cliff top and cliff face were calculated using 2D mapping and 3D modelling, respectively. Critically, the choice of method appears to have a major impact on apparent rates of cliff top retreat, with output from the 2D mapping approach (0.14 +/- 0.02 m yr-1) being double that of the 3D modelling approach (0.08 +/- 0.02 m year-1). The aperiodic development of a talus cone, which offers temporary protection to the cliff from storm waves, also influences the estimation of cliff retreat. The repeat cycles of talus slope formation and removal in this high wave energy climate suggest that the drumlin transitions between a periodically transport-limited system and supply limited system over short- and long-time periods, respectively, on the continuum of cliff types. These results warrant further research to identify and quantify the rates, patterns, drivers (marine and subaerial processes), and timing of cliff retreat rates in response to climate change.

The quality prediction of quaternary structure models of a protein complex, in the absence of its true structure, is known as the Estimation of Model Accuracy (EMA). EMA is useful for ranking predicted protein complex structures and using them appropriately in biomedical research, such as protein-protein interaction studies, protein design, and drug discovery. With the advent of more accurate protein complex (multimer) prediction tools, such as AlphaFold2-Multimer and ESMFold, the estimation of the accuracy of protein complex structures has attracted increasing attention. Many deep learning methods have been developed to tackle this problem; however, there is a noticeable absence of a comprehensive overview of these methods to facilitate future development. Addressing this gap, we present a review of deep learning EMA methods for protein complex structures developed in the past several years, analyzing their methodologies and impacts. We also provide a prospective summary of some potential new developments for further improving the accuracy of the EMA methods.

Population is the main driver of land systems and environmental change. However, the population is usually treated as a variable that only considers the population number, and the multidimensional population structure is largely ignored. There has been a systematic transition of population structure in the past several decades, such as the changing household structure, the increasing aging population and divorce rate, and human migration. All these have direct or indirect impacts on land use and environmental issues. Here, we will take China as an example to examine the relationship between household dynamics and land use change in China by exam-ining changes in household structure and land use change in China between 1980 and 2020. The results show:1) the number of households increased by 130.95% from 1980 to 2020, while the population only increased by 42.83%. The size of households decreased from 4.41 to 2.92 in China from 1982 to 2020. The household dynamics vary from province to province, which is affected by urbanization rate and economic development. 2) Birth rates, divorce rates, population aging, and migration all affect household structure, which directly or indirectly affects changes in land use systems. 3) The changes in China's land use are interlinked and interact with changes in household structure, evident in the increase in residential land use and the abandonment of arable land. The rising household number increased the area of urban and rural settlement, leading to the fragmentation of cultivated land and the reduction of ecological land. To regulate land use change for sustainable development, future land use planning should take into effect of household dynamics, and reduce the negative effects of household dynamics on land systems and environmental change.

This paper investigates the impact of debt financing on dividend payments when they face the agency costs of free cash flow. Focusing on a sample of 120 firms listed on the Saudi Stock Exchange during the period 2011-2021. The study found a negative association between agency cost of free cash flow and dividend payment. More importantly, our research highlights the significant role of long-term debt in making more prudent use of free cash flow. The obligation to meet interest and principal payments acts as an incentive for them to steer clear of unprofitable expenses and risky investments. Concurrently, long-term debt imposes restrictive clauses in debt contracts, such as minimum dividend distribution requirements, which further encourage higher dividend payments. Since interest and debt repayments are fixed obligations, using free cash flow for dividend disbursement is considered a more profitable and beneficial approach for shareholders in the context of Saudi Arabia.

: The crystallization conditions from the solution play an important role in determining the mor-phology, phase composition, and photovoltaic properties of perovskite films. Post-processing of the obtained films can have a crucial role in increasing the grain size of perovskite and enhancing its crystallinity. It has been shown that the formation of crystal nuclei can be utilized to accelerate crystallization. In this case, crystallization occurs through the growth of seed crystals created in the solution, enabling the formation of relatively large crystals. For the deposition of CH3NH3PbI3 hybrid halide perovskite films from a solution of the perovskite in dimethylformamide the spin coating technique was employed. Pre-crystallization was achieved by annealing the films at a temperature of 100 or 110 °C. The dissolution process involved adding a drop of dimethylformamide onto the substrate surface and allowing it to partially dissolve the perovskite film. Subsequently, residual solvent was removed through spin coating. The mor-phological analysis of the perovskite film surface after recrystallization at temperatures ranging from 80 to 130 °C was performed. The infrared transmission spectra of the obtained perovskite films were investigated, and their light absorption characteristics were studied through transmission spectra. The perovskite structure in the obtained films was confirmed by the peaks observed in the X-ray diffraction patterns.

Verifying the accuracy of a 3D-printed object involves using an image processing system. This system compares images of the CAD model of the object to be printed with its 3D-printed counterparts to identify any discrepancies. It is important to note that the integrity of the accuracy measurement is heavily dependent on the image processing settings chosen. This study focuses on this issue by developing a customized image processing system. The system generates binary images of a given CAD model and its 3D-printed counterparts and then compares them pixel-by-pixel to determine the accuracy. Users can experiment with various image processing settings, such as grayscale to binary image conversion threshold, noise reduction parameters, masking parameters, and pixel-fineness adjustment parameters, to see how they affect accuracy. The study concludes that the grayscale to binary image conversion threshold has the most significant impact on accuracy and that the optimal threshold varies depending on the color of the 3D-printed object. The system can also effectively eliminate noise (filament marks) during image processing, ensuring accurate measurements. Additionally, the system can measure the accuracy of highly complex porous structures where the pores size, depth, and distribution are random. The insights gained from this study can be used to develop intelligent systems for the metrology of additive manufacturing.

We review time expansion wave theory and refine our model showing it to accurately match observed cosmological luminosity data. The theory augments general relativity to create a container within which quantum effects can be explained by treating time as an artefact of a fourth spatial dimension that we observe as the expansion of the universe. This leads us to explain mass creation, the speed of light limit, gravity, black holes without singularities and other macroscopic effects. Our model leads to an expansion velocity of 6.87 0.36 × 106 ms-1, which results in a Hubble expansion rate constant of 71.3 3.7 km/s/Mpc. Because of the finite window of time in which we exist, an extra a degree of freedom is available leading to interesting interpretations at the subatomic level. At this size range, then a spin is allowed within the time dimension explaining why wave particle duality occurs and explains the electromagnetic force and other quantum mechanical properties. It provides a solution to the double slit conundrum and can explain how quantum entangled partners can behave in a quantum way and pass seemingly time-defying information. The potential quantitative origin of the fine structure constant which governs the size of the electromagnetic force is also strongly indicated by this theory.

A systematic study has been conducted on barbiturate complexes of all five alkali metals Li–Cs prepared from the metal carbonates or hydroxide in aqueous solution without other potential ligands present, varying the stoichiometric ratio of metal ion to barbituric acid (BAH). Eight polymeric compounds (two each for Na, K, and Rb and one each for Li and Cs) have been characterised by single-crystal X-ray diffraction. All contain some combination of barbiturate anion BA− (necessarily in a 1:1 ratio with the metal cation M+), barbituric acid, and water. All organic species and water molecules are coordinated to the metal centres via oxygen atoms as either terminal or bridging ligands. Coordination numbers range from 4 (for the Li complex) to 8 (for the Cs complex). Extensive hydrogen bonding plays a significant role in all the crystal structures, almost all of which include pairs of N–H…O hydrogen bonds linking BA− and/or BAH components into ribbons extending in one dimension. Factors influencing the structure adopted by each compound include cation size and reaction stoichiometry as well as hydrogen bonding.

The study of rare diseases is important not only for the individuals affected but also for the advancement of medical knowledge and a deeper understanding of human biology and genetics. The wide repertoire of structural information now available from reliable and accurate prediction methods provides the opportunity to investigate the molecular origins of most of the rare diseases reviewed in the Orpha.net database. Thus, it has been possible to analyze the topology of the missense mutations found in the 2,535 proteins involved in Mendelian rare diseases (MRD), which form the database for our structural bioinformatics study. The amino acid substitutions responsible for MRD show different mutation site distributions at different three-dimensional protein depths. We then predicted the depth-dependent effects of mutations for the 20,248 pathogenic variants that are present in our database. The results of this structural bioinformatics investigation are relevant, as they provide additional clues to mitigate the damage caused by MRD.

Exploring the determinants of biological community structure is important not only for understanding the formation of the community, but also for promoting its biodiversity conservation. We monitored butterfly communities in a grassland and woodland area of Mount Fuji, Japan, and explored the environmental factors that influenced them. Multivariate regression tree (MRT) analysis generated a 3-leaved MRT (G1, G2, and G3) and showed the total explained variation of 64.4% in the species composition. The explanatory variables discriminating between the two branches in the first node and in the second node of the MRT were neighbouring plant community and management status, respectively. The neighbouring plant community was related to the distribution of butterfly dietary resources and contributed much in determining the species composition of the community. While the management status was largely related to the amount of their dietary resources, affecting the species richness and diversity. The PCA results revealed that the three key groups (G1, G2, and G3) were formed along the gradients of these two factors. Consequently, to maintain mowing management and the diversity of neighbouring vegetation is very important for the continuance of butterfly community diversity and composition and the conservation of Red Listed species in the area.

Multipactor is a common discharge phenomenon occurred in space microwave systems. The surface microstructure has been verified to be effective to mitigate multipactor. In this work, we design a square coaxial low-pass filter (SCLPF) with dielectric sheets loaded to check the multipactor dependence on the structure parameters of the loaded dielectric sheets, and further model groove structures on the sensitive area surface to lower the risk of multipactor. Simulation results indicate that the SCLPF loaded with alumina and PTFE exhibits good operational characteristics, and the multipactor threshold is significantly improved after introducing the surface grooves. Then we investigate the effects of three typical groove parameters, groove depth, groove number, and aspect ratio, on the multipactor threshold of the SCLPF device. The results show that the multipactor threshold raise at first as the groove number and groove depth increase, and then the threshold reaches a saturation status. For a deeper analysis of multipactor, we discuss how the grooves shelter the secondary electrons, and further mitigate the electron avalanche. Furthermore, the mechanisms of threshold saturation under the effect of groove parameters are analyzed in detail, and a contour map for the multipactor threshold of PTFE-loaded SCLPFs is given, which makes significant sense for predicting the multipactor threshold of the devices with its sensitive surface being grooved. The regularity of modulating the multipactor threshold by the groove structures obtained in this study is of engineering significance for suppressing multipactor in microwave devices in practical applications.

In this study we discuss critical issues in modelling the structure and function of lymph nodes (LNs), with emphasis on how LN physiology is related to its multi-scale structural organization. In addition to macroscopic domains such as B-cell follicles and the T cell zone, there are vascular networks which play a key role in the delivery of information to the inner parts of the LN, i.e., the conduit and blood microvascular networks. We propose object-oriented computational algorithms to model the 3D geometry of the fibroblastic reticular cell (FRC) network and the microvasculature. Assuming that a conduit cylinder is densely packed with collagen fibers, the computational flow study predicted that the diffusion should be a dominating process in mass transport than convective flow. The geometry models are used to analyze the lymph flow properties through the conduit network in unperturbed- and damaged states of the LN. The analysis predicts that elimination of up to 60–90 % of edges is required to stop the lymph flux. This result suggests a high degree of functional robustness of the network.

Polypyrrole (PPy)-capped caped silver nanowire (Ag NW) nanomaterials (core–shell rod-shaped Ag NW@PPy) were synthesized suing a one–port suspension polymerization technique. The thickness of PPy layer on the 50-nm-thickness/15-μm-length Ag NW was effectively controlled to 10, 40, 50, and 60 nm. Thin films cast from one-dimensional conductive Ag NW@PPy formed a three-dimensional (3-D) conductive porous network structure and provided excellent electrochemical performance. The 3-D Ag NW@PPy network can significantly reduce the internal resistance of the electrode and maintain structural stability. As a result, a high specific capacitance of 625 F/g at a scan rate of 1 mV/s was obtained from the 3-D porous Ag NW@PPy composite film. The cycling performance over a long period exceeding 10,000 cycles was also evaluated. We expect that our core–shell-structured Ag NW@PPy composites and their 3-D porous structure network films can be applied as electrochemical materials for the design and manufacture of supercapacitors and other energy storage devices.

Research on titanium oxo complexes (TOCs) are usually focused on their structure and photocatalytic properties. Findings from these investigations spurred our interest in exploring also their potential biological activities. In this study, we focused on the synthesis and structure of a compound with the general formula [Ti8O2(OiPr)20(man)4] (1), which was isolated from the reaction mixture of titanium(IV) isopropoxide with mandelic acid (Hman) in a molar ratio of 4:1. The structure (1) was determined using single-crystal X-ray diffraction, while spectroscopic studies provided insights into its physicochemical properties. To assess the potential practical applications of (1), its microcrystals were incorporated into a polymethyl methacrylate (PMMA) matrix, yielding composite materials of the type PMMA + (1) (2 wt.%, 5 wt.%, 10 wt.%, and 20 wt.%). The next stage of our research involved the antimicrobial activity evaluation of the obtained materials. Investigations carried out demonstrated antimicrobial activity of pure (1) and its composites (PMMA + (1)) against both Gram-positive and Gram-negative strains. Furthermore, MTT tests conducted on the L929 murine fibroblast cell line confirmed the lack of cytotoxicity of these composites. Our study identified (1) as a promising antimicrobial agent, also for producing composite coatings.

The way people innovate and create new ideas and bring them to the market is undergoing a fundamental change from closed innovation to open innovation. Why and how do firms perform open innovation? Firms’ open innovation is measured through the levels of firms’ joint patent applications. Next, we analyze network structures and characters of firms’ joint patent applications such as betweenness and degree centrality, structure hole, and closure. From this research, we drew conclusions as follows. First, the structure of collaboration networks has both direct and indirect effects on firms’ innovative performance. Second, in the process of joint patent applications, there is a long tail phenomenon in networks of joint patent applications. Third, the number of patents and International Patent Classification (IPC) subclasses together constitute a meaningful measure of the innovation performance of firms.

In the current paper, a residual generation filter with finite memory structure is proposed for sensor fault detection. The proposed finite memory residual generation filter provides the residual by real-time filtering of fault vector using only the most recent finite observations and inputs on the window. It is shown that the residual given by the proposed residual generation filter provides the exact fault for noise-free systems. The proposed residual generation filter is specified to the digital filter structure for the amenability to hardware implementation. Finally, to illustrate the capability of the proposed residual generation filter, numerical examples are performed for the discretized DC motor system having the multiple sensor faults.

Few studies have examined the dietary protein intake and sources in combination with the longitudinal changes in brain structure markers. Our study aimed to examine the association between dietary protein intake and different sources of dietary protein with the longitudinal rate of change in brain structural markers. A total of 2723 and 2679 participants from the UK Biobank were included in the analysis. The relative and absolute amounts of dietary protein intake were calculated through a 24-hour dietary recall questionnaire. The longitudinal change rates of brain structural biomarkers were computed using two waves of brain imaging data. We utilized multiple linear regression to examine the association between dietary protein and different sources and the longitudinal changes in brain structural biomarkers. Restrictive cubic splines were used to explore nonlinear relationships, and stratified and sensitivity analyses were conducted. Increasing the proportion of animal protein in dietary protein intake is associated with a slower reduction in the total hippocampus volume (THV, β: -0.02524, P&lt;0.05), left hippocampus volume (LHV, β: -0.02435, P&lt;0.01) and right hippocampus volume (RHV, β: -0.02544, P&lt;0.05).Higher intake of animal protein relative to plant protein is linked to a lower atrophy rate in THV (β: -0.01249, P&lt;0.05) and LHV (β: -0.01173, P&lt;0.05) and RHV (β: -0.01193, P&lt;0.05). Individuals with higher intake of seafood exhibit lower longitudinal rate of change in HV compared to those with no consume (THV, β: -0.004514; P&lt;0.05; RHV, β: -0.005527, P&lt;0.05). In subgroup and sensitivity analyses, there was not a significantly alteration. A moderate increase in the intake and proportion of animal protein in the diet, especially from seafood, is associated with a lower longitudinal change rate in hippocampus volume.

Different bacterial species have dramatically different generation times, from 20-30 minutes in Escherichia coli to about two weeks in Mycobacterium leprae. The translation machinery in a cell needs to synthesize all proteins for a new cell in each generation. The three subprocesses of translation, i.e., initiation, elongation, and termination, are expected to be under stronger selection pressure to optimize in short-generation bacteria (SGB) such as Vibrio natriegens than in the long-generation Mycobacterium leprae. The initiation efficiency depends on the start codon decoded by the initiation tRNA, the optimal Shine-Dalgarno (SD) decoded by the anti-SD (aSD) sequence on small subunit rRNA, and the secondary structure that may embed the initiation signals and prevent them from being decoded. The elongation efficiency depends on the tRNA pool and codon usage. The termination efficiency in bacteria depends mainly on the nature of the stop codon and the nucleotide immediately downstream of the stop codon. By contrasting SGB with long-generation bacteria (LGB), we predict that 1) SGB to have more ribosome RNA operons to produce ribosomes, and more tRNA genes for carrying amino acid to ribosomes, 2) SGB to have a higher percentage of genes using AUG as start codon and UAA as stop codon than LGB, 3) SGB to exhibit better codon and anticodon adaptation than LGB, and 4) SGB to have weaker secondary structure near translation initiation signals than LGB. These differences between SGB and LGB should be more pronounced in highly expressed genes than lowly expressed genes. We present empirical evidence in support of these predictions.

This paper outlines our effort on optimizing Pulsed Magneto-Oscillation (PMO) design in order to improve the efficiency of ingot manufacturing under PMO. Our calculation and experiment provided optimized PMO coil design and special configuration. Our optimized PMO design offered us a device that enabled the operator to examine and operate the melt without losing the efficiency. In one of the designs, the equipment even refined the grain sizes. Our work also showed an optimized distance range between the coil and the melt surface that maximized the refinement effects.

We studied the effect of the structure parameters of engine annular cooling fan with outer ring on the aerodynamic performance by means of experiments and model simulation in fluent^®. Firstly, based on the experiment, a computational model is developed to calculate and analyze the aerodynamic performance of the tested annular fan. The model is validated by comparing the test results with the calculated data. Besides, the aerodynamic performance differences between two types of fans (common fan without outer ring and annular fan with outer ring) are discussed. Based on the computational model, the relation between aerodynamic performance and the outer ring structure parameters are investigated. The results show that the relative parameter on the axial direction has great influence on the aerodynamic performance; while the effect of radial relative parameter is minor. In addition, the outer ring with arc chamfer structure in the downstream side can improve its static pressure efficiency effectively.

To investigate the impact of electrode structure on Electrical Stimulation Therapy (EST) for chronic wound healing, this study designed three variants of flexible microelectrodes (FMs) with Ag-Cu coverings (ACCs), each exhibiting distinct geometrical configurations: hexagonal, cross-shaped, and serpentine. These were integrated with PPY@PDA/PANI (3/6) hydrogel dressings. Comprehensive animal studies, coupled with detailed electrical and mechanical modeling and simulations, were conducted to assess their performance. Results indicated that the serpentine-shaped FM outperformed its counterparts in terms of flexibility and safety, exhibiting minimal thermal effects and a reduced risk of burns. Notably, FMs with metal coverings under 3% demonstrated promising potential for optoelectronic self-powering capabilities. Additionally, simulation data highlighted the significant influence of hydrogel non-uniformity on the distribution of electrical properties across the skin surface, providing critical insights for optimizing EST protocols when employing hydrogel dressings.

Examining the soil microbiome structure has a great significance in exploring the mechanism behind plant growth changes due to maize (Zea mays L.) and soybean (Glycine max Merr.) crop rotation. This study explored the effects of soil microbial community structure after soybean and maize crop rotation by designing nine treatments combining three crop rotations (continuous cropping maize or soybean; and maize after soybean) with three fertility treatments (organic compound fertilizer, chemical fertilizer, or without fertilizer). Soil was sampled to 30 cm depth the second year at approximately the middle of the growing season, and was analyzed for physical, chemical, and phospholipid fatty acid (PLFA) profiles. Bacteria was found to be the predominant component of soil microorganisms, which mainly contain the PLFAs i15:0, 16:1 ω 7c, 16:0, 10Me16:0, and 18:1 ω 7c. The concentration of soil gram-negative bacteria from the soybean and maize rotation was less than in soybean continuous cropping when organic fertilizer was applied to both. Crop rotation reduced the percentage of fungi in the soil, among which the effect of organic compound fertilizer application was significantly reduced 24%. The combined crop rotation with organic fertilizer can reduce maximum the percentage of fungi/bacteria. In addition, the content of soil aggregate and organic matter had great influence on gram-positive bacteria and actinomyces, and soil pH had a greater impact on other fungi.

Changes in the atomic and electronic structure of silicon carbide 3C-SiC (β-SiC), resulting from lead adsorption, have been studied within the density functional theory. The tests were conducted for three representative surfaces with varying degrees of lead coverage. Results indicate that chemisorption occurs, with the strongest binding, found on the hexagonal surface (111) in interaction with three dangling bonds. The adsorption energy rises with increasing coverage, especially as the surface approaches saturation. Analysis of the data was focused on parameters important for corrosion processes such as bond distances, binding energies, Bader charges and charge density difference.

The dark proteome as we define it, is the part of the proteome where 3D structure has not been observed either by homology modeling or by experimental characterization in the protein universe. From the 550.116 proteins available in Swiss-Prot (as of July 2016) 43.2% of the Eukarya universe and 49.2% of the Virus universe are part of the dark proteome. In Bacteria and Archaea, the percentage of the dark proteome presence is significantly less, with 12.6% and 13.3% respectively. In this work, we present the map of the dark proteome in Human and in other model organisms. The most significant result is that around 40%- 50% of the proteome of these organisms are still in the dark, where the higher percentages belong to higher eukaryotes (mouse and human organisms). Due to the amount of darkness present in the human organism being more than 50%, deeper studies were made, including the identification of ‘dark’ genes that are responsible for the production of the so-called dark proteins, as well as, the identification of the ‘dark’ organs where dark proteins are over represented, namely heart, cervical mucosa and natural killer cells. This is a step forward in the direction of the human dark proteome.

The development of solid-state forms of drugs is an effective mean of solubility enhancement. In this study, two polymorphs named form C, form D, and two co-crystals of sorafenib (SF) with oxalic acid (SF-OA) and malonic acid (SF-MA), by evaporation and slurry method, have been developed and characterized. The single-crystal X-ray diffraction results showed that the structure of form C was similar to of form I. It had similar cellular parameters, but different arrangement of stacking due to π-π conjugation. The drug molecules in SF-OA underwent torsional folding through four hydrogen bonds of intermolecular and intramolecular. The solubility performance of solid-state forms improved significantly. Compared with form I, form C and form D were 1.59, 1.49 times at pH 1.2 HCl, 1.59, 1.87 fold at pH 6.8 PBS. In particular, the SF-OA and SF-MA increased the apparent solubility of SF at pH 1.2 by 8.3 and 6.4 times, at pH 6.8 by 4.0 and 4.5 times respectively. The dissolution mechanisms were analyzed. New solid-state forms showed strong stability at storage conditions of 40 °C/75% RH and 60 °C/0% RH. Notably, the crystal of SF preferred to transform in mixed solvents, and the formation of co-crystals confirmed the ∆pKa rule.

With the increased use of laterite nickel ore, the impact of high Al2O3 slag on blast furnace smelting has gradually increased. In this paper, the effects of slag basicity and Al2O3 content on slag viscosity and enthalpy change under constant temperature conditions was investigated. The changes in slag structure were analyzed by activation energy and Fourier Transform Infrared (FT-IR) spectroscopy. The relationship between slag components and slag temperature and viscosity when slag heat is reduced was investigated. The results showed that the viscosity first slightly decreased and then significantly increased with increasing basicity at constant temperature. With the addition of Al2O3 content, the viscosity of the slag increases. The activation energy increases with increasing slag basicity and Al2O3. With increasing basicity, the [SiO4]4- tetrahedral unit trough depth becomes shallow, the [AlO4]5- asymmetric stretching band migrates to lower wave numbers, and the slag structure depolymerizes. With the increase of Al2O3 content, the trough of [SiO4]4- tetrahedra deepens and the center of the symmetric stretching band moves to a higher wave number. The [AlO4]5- asymmetric stretching band becomes obvious, indicating the complexity of the slag structure. When the heat decreases, the slag temperature increases as the basicity increases, and the slag thermal stability is better at the basicity of 0.95-1.05. As the Al2O3 content increases, the thermal stability of the slag becomes worse.

The threat of fine particulate matter concentration (PM2.5) is increasing globally, Tackling this issue requires an accurate understanding of its trends and drivers. The article investigates the PM2.5 characteristics of 285 prefecture-level cities in China from 2000-2018 based on multiscale geographically weighted regression(MGWR), and the results show that（1）previous studies based on classical MGWR models may be somewhat unstable, while MGWR can reflect the scale of influence of different variables on the dependent variable, and its regression results are more reliable.（2）PM2.5 is very sensitive to carbon emission(CE) factors, and there is a high degree of spatial heterogeneity, and the influence scale of location is the smallest among all variables, close to the municipal scale.（3）In 2000, the constant term all, IS, OFT, CE, and LT positively affect PM2.5, while GDP (jurisdiction) and UR negatively affect PM2.5; in 2010, the constant term all, GDP (jurisdiction), IS, OFT and LT positively affect PM2.5, while UR and CE negatively affect PM2.5; in 2018 the constant term all, IS, OFT and CE factors positively affect PM2.5, and GDP (jurisdiction), UR and LT negatively affect PM2.5.

The beautiful structures of single and multi-domain proteins are clearly ordered in some fashion but cannot be readily classified using group theory methods that are successfully used to describe periodic crystals. For this reason, protein structures are considered to be aperiodic, and may have evolved this way for functional purposes, especially in instances that require a combination of softness and rigidity within the same molecule. By analyzing the solved protein structures, we show that orientational symmetry is broken in the aperiodic arrangement of the secondary structural elements (SSEs), which we deduce by calculating the nematic order parameter, $P_2$. We find that the folded structures are nematic droplets with a broad distribution of $P_2$. We argue that non-zero values of $P_2$, leads to an arrangement of the SSEs that can resist mechanical forces, which is a requirement for allosteric proteins. Such proteins, which resist mechanical forces in some regions while being flexible in others, transmit signals from one region of the protein to another (action at a distance) in response to binding of ligands (oxygen, ATP or other small molecules).

The PAX8/PPARγ rearrangement, producing the PAX8–PPARγ fusion protein (PPFP), is thought to play an essential role in the oncogenesis of thyroid follicular tumors. To identify PPFP-targeted drug candidates and establish an early standard of care for thyroid tumors, we performed ensemble docking-based compound screening. Specifically, we investigated which pocket structure should be adopted to search for a promising ligand compound for the PPFP; the position of the ligand binding pocket on the PPARγ side of the PPFP is common to that of PPARγ; however, the shape is slightly different between them due to environmental factors. We developed a method for selecting a PPFP structure with a relevant pocket and high prediction accuracy for ligand binding. This method was validated using PPARγ, whose structure and activity values are known for many compounds. Then, we performed docking calculations to PPFP for 97 drug or drug-like compounds with a thiazolidine backbone, which is one of the characteristics of ligands that bind well to PPARγ, registered in the DrugBank database. Furthermore, the binding affinities of promising ligand candidates were estimated more reliably using the molecular mechanics-Poisson–Boltzmann surface area method. Thus, we propose promising drug candidates for the PPFP with a thiazolidine backbone.

The effect of divergence of chute sidewalls with three different baffle block geometries namely USBR, trihedral and semicircular blocks, as well as the depth and dimensions of the scour hole downstream of the chute were studied using a physical model. For this purpose, 9 models of baffled chutes were designed and constructed with divergence ratios of 1.45, 1.75, and 2.45 and without divergence (with a divergence ratio of 1). Comparing the results on the effect of block geometry at different divergence ratios revealed that the use of blocks proposed in this study instead of standard USBR blocks reduced the mean and maximum scour hole by 50%. For a given block geometry, the mean depth, maximum depth, and length of scour hole were reduced by 75%, 58%, and 50%, respectively.

With the rapid development of the Internet industry, the problem of information overload has arisen due to the abundance of information available online. Recommendation algorithms, as the core of recommendation systems, have been attracting much attention and are a hot topic of research for many experts and scholars. The classical recommendation algorithms are mainly divided into three major categories: collaborative filtering recommendation algorithms, content-based recommendation algorithms, and hybrid-based recommendation algorithms. Although these algorithms are widely used in various fields, with the proliferation of information, these traditional recommendation algorithms are no longer able to meet the needs of the times. To address this issue, recommendation systems have been developed to provide users with personalized and relevant information or products. Despite the wide use of recommendation algorithms, such as collaborative filtering, content-based filtering, and hybrid approaches, traditional recommendation algorithms have limitations and are no longer suitable for meeting the demands of the times. This paper proposes a new recommendation algorithm, SFRRG, that fuses structure and feature information in graph neural networks to improve the performance of the recommendation system in rating prediction. The effectiveness of the proposed algorithm is demonstrated through experiments on various data sets and compared with existing recommendation algorithms.

The dimethylaminophenyl-substituted silver phthalocyanine [dmaphPcAg] can be used as a UV-vis photoinitiator for in situ preparation of a silver/polymer nanocomposite. To verify early steps of the supposed mechanism of radical polymerization, we performed quantum chemical calculations of m[dmaphPcAg]q complexes with charges q = +1 to -2 in the two lowest spin states m, of a free ligand and its dehydrogenated/deprotonated products m[dmaphPcHn]q, n = 2 to 0, q= 0, -1 or -2, in the lowest spin states m. The calculated electronic structures and electron transitions of all the optimized structures in CHCl3 solutions are compared with experimental EPR and UV-vis spectra, respectively. The unstable 3[dmaphPcAg]+ species deduced only from previous EPR spin trap experiments was identified. In addition to 2[dmaphPcAg]0, our results suggest the coexistence of both reaction intermediates 1[dmaphPcAg]- and 3[dmaphPcAg]- in reaction solutions. Silver nanoparticle formation is a weak point of the supposed reaction mechanism from the energetic, stereochemistry, and electronic structure points of view.

Given the significant role of the Ningxia Urban Agglomeration along the Yellow River in reshaping the urban network and promoting coordinated development in the upper Yellow River region of China, this paper takes enterprise flow as the explicit manifestation of the regional urban network. Based on the data of registered enterprises from 2005 to 2021, combined with the interlocking network model, social network analysis method, and spatial panel econometric model, this paper interprets the evolution of the regional urban network structure and its influencing mechanisms through the different types of enterprise flow. The results indicate the following: (1) The external network is primarily focused on outflow investments towards North China, East China, and Northwest China. The overall inflow sources form a multi-origin structure dominated by North China and East China. The Jinfeng and Xingqing serve as core hubs for enterprise exports in the external network and destinations for incoming enterprises. However, in the Productive manufacturing connections, a spatial organizational pattern driven by multiple cities has formed. (2) In the internal network, a concentric connection structure centered around the Jinfeng and Xingqing has formed. The Productive service connections are relatively active, while the Productive manufacturing connections are relatively concentrated between the Jinfeng, Xingqing, Ningdong, and Lingwu. However, there is an imbalance in the spatial connections within the urban agglomeration network and an incomplete hierarchical system of network nodes. (3) In the external network, the main feature is the absorption of external elements to foster development momentum. In the internal network, the Jinfeng and Xingqing serve as contact and radiation sources, influencing various nodes. However, their driving capacity is weak. (4) The market demand and coordinated development both demonstrate significant promoting effects on the connections within the external and internal networks. The sluggish adjustment and transformation of regional industrial structure have resulted in a temporary negative inhibitory effect on the development of transformation. The negative impact of urban investment activities and the positive impact of government management are reflected within the internal network. (5) The improvement of urban management and service functions, as well as external borrowing, can promote the connection in different network. However, the borrowing economic activity can have a negative impact in different networks. (6) Industrial agglomeration can promote enterprises connections in different networks and generate significant spatial spillover effects.

Abstract: : 2,3-dihydro-5,6,7,8-tetranitro-1,4-benzodioxine (TNBD), molecular formula =C8H4N4O10 is a completely nitrated in aromatic ring 1,4-benzodioxane derivative. The con-venient method of TNBD synthesis was developed (yield=81 %). The detailed structure of this compound has been investigated by X-ray crystallography. The results of differential thermal analysis (DTA) obtained with twice re-crystallized material showed onset at 247 and isoterm at 288 0C, with further total degradation at 300 0C. The experimental density 1,85 g/cm3 of TNBD was determined by X-ray crystallography. The spectral properties of TNBD (NMR, FT-IR, Ra-man) were explored. The detonation properties of TNBD calculated by EXPLO 5 code was slightly superior in comparison to standard high energy material - tetryl (detonation velocity of TNBD - 7727 m/s; detonation pressure - 278 kbar; tetryl – 7570 m/s and 226.4 kbar at 1.614 g/cm3, or 260 kbar at higher density - 1.71 g/cm3. The obtained preliminary results might suggest TNBD can be a potential thermostable high energy and density material (HEDM).

The crosslinking behavior of polyethylene (PE) determines its exceptional performance and application. In this study, we investigated the crosslinking behaviors of different PE resins through model simulation and rheological methods. Specifically, the mathematical equation of "S" model was established for PE resin. According to this equation, the optimal maximum gel content for high-density polyethylene (HDPE) was found to be around 85%. Moreover, the maximum crosslinking degrees for different PE resins depended largely on their density and molecular weight. The melt viscosities before crosslinking in PE resins were highly influenced by their melt index. The higher melt indexes resulted in the lower storage moduli, improving melt processability during processing. In addition, the crosslinking rates of PE resins were strongly influenced by peroxide concentration, independent of PE resin structures. For high molecular weight and low-density PE resins, they exhibited decreased ti values, increased A0 values, and decreased k6 values. However, there were no noticeable variations in the values of k2 and phi among different PE resins. And all simulated modeling outcomes showed the remarkable consistency with the experimental rheological data. These findings are of utmost significance in the industrial manufacture of PE resin.

Modern forestry systems are based upon typologies of forest types (FT). Many proposals were developed in Argentina, but without following unified criteria. The objective was to compare different approaches based on (i) functional forests (phenoclusters), and (ii) forest canopy-cover composition by tree species. We employed data of National Forest Inventories, forest models and climate data, comparing the proposals using univariate analyses. We test the performance of phenoclusters to differentiate the variability of native forests (proxy: forest structure), biodiversity (proxy: indicator species) and environment (proxies: soil carbon stock, elevation, climate). We proposed a simple forest type classification methodology based on species composition, considering basal area of tree species. Finally, we compared the performance of both proposals. In regions where monospecific forests are predominant, the classifications based on forest canopy-cover composition are feasible, but phenoclusters allowing to increase the complexity at landscape level. In those regions were predominant multi-specific stands, the classifications based on forest canopy-cover composition are useless, and phenoclusters allowing to decrease the complexity at landscape level. These results allowing to harmonize national FT classifications by using criteria and indicators to achieve sustainable forest management and conservation proposals.

Reactions of Co(OAc)24H2O, N‚N'-bis(3-pyridylmethyl)oxalamide (L) and 4,4’-sulfonyldibenzoic acid (H2SDA) afforded four coordination polymers with the same mixed ligands, {[Co(L)(SDA)(H2O)2]·H2O·CH3OH}n, 1, {[Co(L)0.5(SDA)]·2H2O·0.5L}n, 2, {[Co(L)1.5(SDA)(H2O)]·H2O}n, 3, and {[Co2(L)1.5(SDA)2(H2O)2]·4H2O}n, 4, which have been structurally characterized by using single crystal X-ray crystallography. Complexes 1 – 4 are 2D layers, revealing the topologies of sql, 2,6L1, (4,4)Ia and 6L12, respectively, and demonstrating that the metal to ligand ratio, solvent system and reaction temperature are important in determining the structural diversity. Immersion of these complexes into various solvents show that the structural types govern the chemical stabilities of 1 – 4. Reversible structural transformation can be shown for complexes 1 and 2 upon solvent removal and adsorption, while those of 3 and 4 are irreversible.

Studies of Phytophthora impacts in forests generally focus on individual species without recogni-tion that Phytophthora occur in multispecies communities. We investigated community structure of Phytophthora species in the rhizosphere of Agathis australis (kauri) in Te Wao Nui o Tiriwa / Waitākere Ranges, New Zealand, in the context of kauri dieback disease expression. Soil sampling and tree health monitoring was conducted on 767 randomly selected mature kauri trees. Phy-tophthora species were detected using both soil baiting and DNA metabarcoding of eDNA. Four species were detected with soil baiting (P. agathidicida, P. cinnamomi, P. multivora, and P. pseudo-cryptogea) and an additional three species with metabarcoding (P. kernoviae, P. cactorum/P. aleatoria and an unknown clade 7 species). Phytophthora cinnamomi was the most abundant species and was distributed throughout the forest. Both P. multivora and P. agathidicida were limited to forest edges, suggesting more recent arrivals. P. agathidicida presence was strongly correlated with declining canopy health, confirming its role as the main river of kauri dieback. The limited distribution of P. agathidicida and infrequent detections (11.0% samples) suggests that that this species is spreading as an introduced invasive pathogen and provide hope that with strategic management uninfected areas of the forest can be protected. The frequent detections of P.cinnamomi and P. multivora, from symptomatic trees in the absence of P. agathidicida suggest more research is needed to understand their roles in kauri forest health.

Swirling coal flames are encountered in swirl burners of boiler furnaces and cyclone coal combustors, and were studied using large-eddy simulation (LES) in reported references. However, the structures of swirling coal flames remain to be further studied. In the present paper LES of swirling coal flames is conducted for two combustors using two gas combustion models. The statistical simulation results are accessed by experiments and the instantaneous simulation results are used to analyze the specific features of flame structures of four cases. It is seen that different inlet flow conditions and different secondary-air flow rate lead to different flame structures

This study assessed the literature about the use of high tunnels (HTs) in agricultural systems in the United States since the 2009 launch of the Natural Resources Conservation Service (NRCS) High Tunnel Initiative. This NRCS program led to an increase in HT adoption nationwide. The literature searches were conducted using the Web of Science (WoS) database. The final sample was 133 peer-reviewed articles published between 2009 and February 2023. We used CiteSpace 6.2.R1 and Gephi 0.9.2 to conduct co-citation, co-author, co-institution, and clustering techniques. The findings showed that the peer-reviewed literature about HT use has increased since 2009, substantially rising between 2017 and 2021. Horticulture was the top subject category in the literature, and most articles were published in peer-reviewed journals of the American Society for Horticultural Science (i.e., HortTechnology and HortScience). The research field evolved from general HT practices, nutrient management, and plant pathology to focus on trials of specific crops and integrated pest management. The institutions with the most contributions to the HT literature were Kansas State University, the University of Florida, Michigan State University, Purdue University, and the University of Minnesota. The patterns of HT research revealed in this study offer a greater understanding of the current state of knowledge to inform the focus of future research.

The paper aims to investigate on the determinants of the capital structure of the Italian SMEs and it is based on a large panel of Italian manufacturing SMEs observed in the years 2001-2013. The analysis achieves a comparative investigation between the capital structure of the firms belonging in the Southern region, the so-called Italian Mezzogiorno that is the slow growing area of the country, and the firms of the Center-northern region of Italy, that is the more developed area of the country. Fixed effect panel techniques applied to the several standard leverage models allows to reaffirm some distinctive features showing differences of the financial behavior of regional firms.