Search results for: molecular and supramolecular structure

Authors: Sara atibi, Azzeddine Atibi, Salim Ahmed, Khadija El Kababi

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The concept of chemical bonding is fundamental in chemistry education, ubiquitous in school curricula, and essential to numerous topics in the field. Mastery of this concept enables students to predict and explain the physical and chemical properties of substances. However, chemical bonding is often regarded as one of the most complex concepts for secondary and higher education students to comprehend, due to the underlying complex theory and the use of abstract models. Teachers also encounter significant challenges in conveying this concept effectively. This study aims to identify the difficulties and alternative conceptions faced by Moroccan secondary school students in learning about chemical bonding, as well as the pedagogical strategies employed by teachers to overcome these obstacles. A survey was conducted involving 150 Moroccan secondary school physical science teachers, using a structured questionnaire comprising closed, open-ended, and multiple-choice questions. The results reveal frequent student misconceptions, such as the octet rule, molecular geometry, and molecular polarity. Contributing factors to these misconceptions include the abstract nature of the concepts, the use of models, and teachers' difficulties in explaining certain aspects of chemical bonding. The study proposes improvements for teaching chemical bonding, such as integrating information and communication technologies (ICT), diversifying pedagogical tools, and considering students' pre-existing conceptions. These recommendations aim to assist teachers, curriculum developers, and textbook authors in making chemistry more accessible and in addressing students' misconceptions.

Keywords: chemical bonding, alternative conceptions, chemistry education, pedagogical strategies

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Authors: Sara Mercedes Barroso Pinzón, Álvaro Jesús Caicedo Castro, Antonio Javer Sánchez Herencia

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In recent years there has been increased academic and industrial research into the development of orthopaedic implants with structural properties and functionality similar to mechanical strength, osseointegration, thermal stability and antibacterial capacity similar to bone structure. Hydroxyapatite has been considered for decades as an ideal biomaterial for bone regeneration due to its chemical and crystallographic similarity to the mineral structure bioapatites. However, the lack of trace elements in the hydroxyapatite structure confers very low mechanical and biological properties. Under this scenario, the objective of the research is the synthesis of hydroxyapatite with Mg from the francolite mineral present in phosphate rock from the central-eastern region of Colombia, taking advantage of the extraction of mineral species as natural precursors of Ca, P and Mg. The minerals present were studied, fluorapatite as the mineral of interest associated with magnesium carbonates and quartz. The chemical and mineralogical composition was determined by X-ray fluorescence (XRF) and X-ray diffraction (XRD), scanning electron microscopy (SEM) and energy dispersive X-ray spectroscopy (EDX); the optimum conditions were established using the acid leaching mechanism in the wet concentration process. From the products obtained and characterised by XRD, XRF, SEM, FTIR, RAMAN, HAp-Mg biocomposite scaffolds are fabricated and the influence of Mg on morphometric parameters, mechanical and biological properties in the formed materials is evaluated.

Keywords: phosphate rock, hydroxyapatite, magnesium, biomaterials

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Authors: Saeed Javaherzadeh, Babak Dindar Safa

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Structure, given its ductility, can depreciate significant amount of seismic energy in the form of hysteresis behavior; the amount of energy depreciation depends on the structure ductility rate. So in seismic guidelines such as ASCE7-10 code, to reduce the number of design forces and using the seismic energy dissipation capacity of structure, when entering non-linear behavior range of the materials, the response modification factor is used. Various parameters such as ductility modification factor, overstrength factor and reliability factor, are effective in determining the value of this factor. Also, gradually, energy dissipation systems, especially added dampers, have become an inseparable part of the seismic design. In this paper, in addition to reviewing of previous studies, using the response modification factor caused by using more added viscoelastic dampers, a new design method has introduced for steel moment-frame with added dampers installed. To do this, in addition to using bilinear behavior models and quick ways such as using the equivalent lateral force method and capacity spectrum method for the proposed design methodology, the results has been controlled with non-linear time history analysis for a number of structural. The analysis is done by Opensees Software.

Keywords: added viscoelastic damper, design base shear, response modification factor, non-linear time history

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Authors: H. Gokdemir

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All structures are subject to vertical and lateral loads. Under these loads, structures make deformations and deformation values of structural elements mustn't exceed their capacity for structural stability. Especially, lateral loads cause critical deformations because of their random directions and magnitudes. Wind load is one of the lateral loads which can act in any direction and any magnitude. Although wind has nearly no effect on reinforced concrete structures, it must be considered for steel structures, roof systems and slender structures like minarets. Therefore, every structure must be able to resist wind loads acting parallel and perpendicular to any side. One of the effective methods for resisting lateral loads is assembling cross steel elements between columns which are called as wind bracing. These cross elements increases lateral rigidity of a structure and prevent exceeding of deformation capacity of the structural system. So, this means cross elements are also effective in resisting earthquake loads too. In this paper; Effects of wind bracing to earthquake resistance of structures are studied. Structure models (with and without wind bracing) are generated and these models are solved under both earthquake and wind loads with different seismic zone parameters. It is concluded by the calculations that; in low-seismic risk zones, wind bracing can easily resist earthquake loads and no additional reinforcement for earthquake loads is necessary. Similarly; in high-seismic risk zones, earthquake cross elements resist wind loads too.

Keywords: wind bracings, earthquake, steel structures, vertical and lateral loads

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Authors: Khiem M. Nguyen, Ming C. Yang

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Chloroplast pigments are extremely important during photosynthesis since they play essential roles in light absorption and energy transfer. Therefore, understanding the efficiency of chlorophyll (Chl) biosynthesis could facilitate enhancement in photo-assimilates accumulation, and ultimately, in crop yield. The Chl-deficient mutants have been used extensively to study the Chl biosynthetic pathways and the biogenesis of the photosynthetic apparatus. Rice (Oryza sativa L.) is one of the most leading food crops, serving as staple food for many parts of the world. To author’s best knowledge, Chl b–lacking rice has been found; however the molecular mechanism of Chl biosynthesis still remains unclear compared to wild-type rice. In this study, the ultrastructure analysis, photosynthetic properties, and transcriptome profile of wild-type rice (Norin No.8, N8) and its Chl b-lacking mutant (Chlorina 1, C1) were examined. The finding concluded that total Chl content and Chl b content in the C1 leaves were strongly reduced compared to N8 leaves, suggesting that reduction in the total Chl content contributes to leaf color variation at the physiological level. Plastid ultrastructure of C1 possessed abnormal thylakoid membranes with loss of starch granule, large number of vesicles, and numerous plastoglobuli. The C1 rice also exhibited thinner stacked grana, which was caused by a reduction in the number of thylakoid membranes per granum. Thus, the different Chl a/b ratio of C1 may reflect the abnormal plastid development and function. Transcriptional analysis identified 23 differentially expressed genes (DEGs) and 671 transcription factors (TFs) that were involved in Chl metabolism, chloroplast development, cell division, and photosynthesis. The transcriptome profile and DEGs revealed that the gene encoding PsbR (PSII core protein) was down-regulated, therefore suggesting that the lower in light-harvesting complex proteins are responsible for the lower photosynthetic capacity in C1. In addition, expression level of cell division protein (FtsZ) genes were significantly reduced in C1, causing chloroplast division defect. A total of 19 DEGs were identified based on KEGG pathway assignment involving Chl biosynthesis pathway. Among these DEGs, the GluTR gene was down-regulated, whereas the UROD, CPOX, and MgCH genes were up-regulated. Observation through qPCR suggested that later stages of Chl biosynthesis were enhanced in C1, whereas the early stages were inhibited. Plastid structure analysis together with transcriptomic analysis suggested that the Chl a/b ratio was amplified both by the reduction in Chl contents accumulation, owning to abnormal chloroplast development, and by the enhanced conversion of Chl b to Chl a. Moreover, the results indicated the same Chl-cycle pattern in the wild-type and C1 rice, indicating another Chl b degradation pathway. Furthermore, the results demonstrated that normal grana stacking, along with the absence of Chl b and greatly reduced levels of Chl a in C1, provide evidence to support the conclusion that other factors along with LHCII proteins are involved in grana stacking. The findings of this study provide insight into the molecular mechanisms that underlie different Chl a/b ratios in rice.

Keywords: Chl-deficient mutant, grana stacked, photosynthesis, RNA-Seq, transcriptomic analysis

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Authors: Yasir Arafat, Asma Shah, Hua Shao

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Background and Aims: Legume/cereal intercropping is used worldwide for enhancement in biomass and yield of cereal crops. However, because of intercropping, the belowground biological and chemical interactions and their effect on physiological parameters and yield of crops are limited. Methods: Wheat faba bean (WF) intercropping was designed to understand the underlying changes in the soil's chemical environment, soil microbial communities, and effect on growth and yield parameters. Experimental plots were established as having no root partition (NRP), semi-root partition (SRP), complete root partition (CRP), and their sole cropping (CK). Low molecular weight organic acids (LMWOAs) were determined by GC-MS, and high throughput sequencing of the 16S rRNA gene was carried out to screen microbial structure and composition in different root partitions of the WF intercropping system. Results: We show that intercropping induced a shift in the relative abundance of some genera of plant growth promoting rhizobacteria (PGPR) such as Allorhizobium, Neorhizobium, Pararhizobium, and Rhizobium species and resulted in better growth and yield performance of wheat. Moreover, as the plant's distance of wheat from faba beans decreased, the diversity of microbes increased, and a positive effect was observed on physiological traits and crop yield. Furthermore, an abundance and positive correlations of palmitic acid, arachidic acid, stearic acid, and 9-Octadecenoic with PGPR were recorded in the root zone of WF intercropping, which can play an important role in this facilitative mechanism of enhancing growth and yield of cereals. Conclusion: The two treatments clearly affected soil microbial and chemical composition, which can be reflected in growth and yield enhancement.

Keywords: intercropping, microbial community, LMWOAs, PGPR, soil chemical environment

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Authors: Shatakshi Garg

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As the world continues to grapple with the COVID-19 pandemic, India, one of the most populous democratic federal developing nation, continues to report the highest active cases and deaths, as well as struggle to let its health infrastructure not succumb to the exponentially growing requirements of hospital beds, ventilators, oxygen to save thousands of lives daily at risk. In this context, the paper outlines the handling of the COVID-19 pandemic since it first hit India in January 2020 – the policy decisions taken by the Union and the State governments from the larger perspective of its federal structure. The Constitution of India adopted in 1950 enshrined the federal relations between the Union and the State governments by way of the constitutional division of revenue-raising and expenditure responsibilities. By way of the 72nd and 73rd Amendments in the Constitution, powers and functions were devolved further to the third tier, namely the local governments, with the intention of further strengthening the federal structure of the country. However, with time, several constitutional amendments have shifted the scales in favour of the union government. The paper briefly traces some of these major amendments as well as some policy decisions which made the federal relations asymmetrical. As a result, data on key fiscal parameters helps establish how the union government gained upper hand at the expense of weak state governments, reducing the local governments to mere constitutional bodies without adequate funds and fiscal autonomy to carry out the assigned functions. This quasi-federal structure of India with the union government amassing the majority of power in terms of ‘funds, functions and functionaries’ exposed the perils of weakening sub-national governments post COVID-19 pandemic. With a complex quasi-federal structure and a heterogeneous population of over 1.3 billion, the announcement of a sudden nationwide lockdown by the union government was followed by a plight of migrants struggling to reach homes safely in the absence of adequate arrangements for travel and safety-net made by the union government. With limited autonomy enjoyed by the states, they were mostly dictated by the union government on most aspects of handling the pandemic, including protocols for lockdown, re-opening post lockdown, and vaccination drive. The paper suggests that certain policy decisions like demonetization, the introduction of GST, etc., taken by the incumbent government since 2014 when they first came to power, have further weakened the states and local governments, which have amounted to catastrophic losses, both economic and human. The role of the executive, legislature and judiciary are explored to establish how all these three arms of the government have worked simultaneously to further weaken and expose the fault-lines of the federal structure of India, which has lent the nation incapacitated to handle this pandemic. The paper then suggests the urgency of re-looking at the federal structure of the country and undertaking measures that strengthen the sub-national governments and restore the federal spirit as was enshrined in the constitution to avoid mammoth human and economic losses from a pandemic of this sort.

Keywords: COVID-19 pandemic, India, federal structure, economic losses

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Authors: Sunita Kumawat, Sumit Kumar Vishwakarma

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The present study fundamentally focuses on analyzing the limitations and transference of horizontally polarized Shear waves(SH waves) in a four-layered compounded cylinder. The geometrical structure comprises of concentric cylinders of infinite length composed of self-reinforced (SR), fibre-reinforced (FR), piezo-magnetic (PM), and piezo-electric(PE) materials. The entire structure is assumed to be pre stressed along the azimuthal direction. In order to make the structure sensitive to the application pertaining to sensors and actuators, the PM and PE cylinders have been categorically placed in the outer part of the geometry. Whereas in order to provide stiffness and stability to the structure, the inner part consists of self-reinforced and fibre-reinforced media. The common boundary between each of the cylinders has been essentially considered as imperfectly bounded. At the interface of PE and PM media, mechanical, electrical, magnetic, and inter-coupled types of imperfections have been exhibited. The closed-form of dispersion relation has been deduced for two contrast cases i.e. electrically open magnetically short(EOMS) and electrically short and magnetically open ESMO circuit conditions. Dispersion curves have been plotted to illustrate the salient features of parameters like normalized imperfect interface parameters, initial stresses, and radii of the concentric cylinders. The comparative effect of each one of these parameters on the phase velocity of the wave has been enlisted and marked individually. Every graph has been presented with two consecutive modes in succession for a comprehensive understanding. This theoretical study may be implemented to improvise the performance of surface acoustic wave (SAW) sensors and actuators consisting of piezo-electric quartz and piezo-composite concentric cylinders.

Keywords: self-reinforced, fibre-reinforced, piezo-electric, piezo-magnetic, interfacial imperfection

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Authors: Ahmadali Tahmasebimoradi, Chetra Mang, Xavier Lorang

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Thanks to the additive manufacturing process, lattice structures are replacing the traditional structures in aeronautical and automobile industries. In order to evaluate the mechanical response of the lattice structures, one has to resort to numerical techniques. Ansys is a globally well-known and trusted commercial software that allows us to model the lattice structures and analyze their mechanical responses using either solid or beam elements. In this software, a script may be used to systematically generate the lattice structures for any size. On the one hand, solid elements allow us to correctly model the contact between the substrates (the supports of the lattice structure) and the lattice structure, the local plasticity, and the junctions of the microbeams. However, their computational cost increases rapidly with the size of the lattice structure. On the other hand, although beam elements reduce the computational cost drastically, it doesn’t correctly model the contact between the lattice structures and the substrates nor the junctions of the microbeams. Also, the notion of local plasticity is not valid anymore. Moreover, the deformed shape of the lattice structure doesn’t correspond to the deformed shape of the lattice structure using 3D solid elements. In this work, motivated by the pros and cons of the 3D and beam models, a numerically hybrid model is presented for the lattice structures to reduce the computational cost of the simulations while avoiding the aforementioned drawbacks of the beam elements. This approach consists of the utilization of solid elements for the junctions and beam elements for the microbeams connecting the corresponding junctions to each other. When the global response of the structure is linear, the results from the hybrid models are in good agreement with the ones from the 3D models for body-centered cubic with z-struts (BCCZ) and body-centered cubic without z-struts (BCC) lattice structures. However, the hybrid models have difficulty to converge when the effect of large deformation and local plasticity are considerable in the BCCZ structures. Furthermore, the effect of the junction’s size of the hybrid models on the results is investigated. For BCCZ lattice structures, the results are not affected by the junction’s size. This is also valid for BCC lattice structures as long as the ratio of the junction’s size to the diameter of the microbeams is greater than 2. The hybrid model can take into account the geometric defects. As a demonstration, the point clouds of two lattice structures are parametrized in a platform called LATANA (LATtice ANAlysis) developed by IRT-SystemX. In this process, for each microbeam of the lattice structures, an ellipse is fitted to capture the effect of shape variation and roughness. Each ellipse is represented by three parameters; semi-major axis, semi-minor axis, and angle of rotation. Having the parameters of the ellipses, the lattice structures are constructed in Spaceclaim (ANSYS) using the geometrical hybrid approach. The results show a negligible discrepancy between the hybrid and 3D models, while the computational cost of the hybrid model is lower than the computational cost of the 3D model.

Keywords: additive manufacturing, Ansys, geometric defects, hybrid finite element model, lattice structure

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Authors: Alemayehu Belay Emagnaw

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This study was conducted to investigate the relationship of mother and father involvement with students’ school performance and the effect of selected family demographic variables (mother and father education, family structure and sex of students) to the involvement of mothers and fathers in their children’s school performance. In addition, this study attempted to differentiate the level of involvement of mothers’ and fathers’ in their children’s school performance. The research was conducted in Bahirdar City, Ethiopia. A total of 175 students (boys were 85 and girls were 90) of grade 7th and 8th private primary schools were selected as respondents using stratified random sampling technique. The data were collected using a questionnaire. Analysis of the data showed that fathers and mothers have significant involvement in their children’s school performance. A significant difference was also found between mothers and fathers involvement in their children’s school performance. Mothers were better involved in their children school performance than fathers. The analysis of inter-correlation between variables showed that there is a statistically significant relationship between mother and father education, mother and father involvement, and school performance whereas, family structure and sex of the child had no significant relationship with school performance.

Keywords: family structure, parental education, parental involvement, school performance

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Authors: E. H. N. Gashti, J. Razzaghi, K. Kujala

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In general, codes and regulations consider seismic loads only for completed structures of the bridges while, evaluation of incomplete structure of bridges, especially those constructed by free cantilever method, under these loads is also of great importance. Hence, this research tried to study the behavior of incomplete structure of common bridge type (box girder bridge), in construction phase under vertical seismic loads. Subsequently, the paper provided suitable guidelines and solutions to withstand this destructive phenomena. Research results proved that use of preventive methods can significantly reduce the stresses resulted from vertical seismic loads in box cross sections to an acceptable range recommended by design codes.

Keywords: box girder bridges, prestress loads, free cantilever method, seismic loads, construction phase

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Authors: Nebbat El Amine

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The void is a dust free region inside the dust cloud in the plasma. It is found that the dust grain charge variation lead to the extension of the void. Moreover, for bigger dust grains, it is seen that the wave-like structure recedes when charge variation is dealt with. Furthermore, as the grain-grain distance is inversely proportional to density, the grain-grain interaction gets more important for a denser dust population and is to be included in momentum equation. For the result indicate above, the plasma is considered non viscous. But in fact, it’s not always true. Some authors measured experimentally the viscosity of this background and found that the viscosity of dusty plasma increase with background gas pressure. In this paper, we tack account the viscosity of the fluid, and we compare the result with that found in the recent work.

Keywords: voids, dusty plasmas, variable charge, viscosity

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Authors: Vagolu S. Krishna, Shan Zheng, Estharla M. Rekha, Luke W. Guddat, Dharmarajan Sriram

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Tuberculosis (TB) remains a major threat to human health. This due to the fact that current drug treatments are less than optimal as well as the rising occurrence of multi drug-resistant and extensively drug-resistant strains of the etiological agent, Mycobacterium tuberculosis (Mt). Given the wide-spread significance of this disease, we have undertaken a design and evaluation program to discover new anti-TB drug leads. Here, our attention is focused on ketol-acid reductoisomerase (KARI), the second enzyme in the branched-chain amino acid biosynthesis pathway. Importantly, this enzyme is present in bacteria but not in humans, making it an attractive proposition for drug discovery. In the present work, we used high-throughput virtual screening to identify seventeen potential inhibitors of KARI using the Birla Institute of Technology and Science in-house database. Compounds were selected based on high docking scores, which were assigned as the result of favourable interactions between the compound and the active site of KARI. The Ki values for two leads, compounds 14 and 16 are 3.71 and 3.06 µM, respectively for Mt KARI. To assess the mode of binding, 100 ns molecular dynamics simulations for these two compounds in association with Mt KARI were performed and showed that the complex was stable with an average RMSD of less than 2.5 Å for all atoms. Compound 16 showed an MIC of 2.06 ± 0.91 µM and a 1.9 fold logarithmic reduction in the growth of Mt in an infected macrophage model. The two compounds exhibited low toxicity against murine macrophage RAW 264.7 cell lines. Thus, both compounds are promising candidates for development as an anti-TB drug leads.

Keywords: ketol-acid reductoisomerase, macrophage, molecular docking and dynamics, tuberculosis

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Authors: Leelavinothan Pari , Ayyasamy Rathinam

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Diabetes mellitus (DM) is a major and growing public health problem throughout the world. Pterocarpus marsupium (Roxb.) (Family: Fabaceae) is widely used as a traditional medicine to treat various diseases including diabetes. However, the molecular mechanism of Pterocarpus marsupium has not been investigated so far. Two fractions (2.5% and 5%) of extract from the medicinal plant, Pterocarpus marsupium (PME) were conducted in a dose dependent manner in streptozotocin (45 mg/kg b.w.) induced type 2 diabetic rats. Each fraction of PME was administered to diabetic rats intragastrically at a dose of 50, 100 and 200 mg/kg b.w for 45 days. The effective dose 200 mg/kg b.w of 5% fraction was more pronounced in reducing the levels of blood glucose (95.65 mg/dL) and glycosylated hemoglobin (HbA1c) (0.41 mg/g Hb), and increasing the plasma insulin (16.20 µU/mL) level. Moreover, PME (200 mg/kg b.w) significantly ameliorated lipid peroxidation products (thiobarbituric reactive substances, lipid hydroperoxides) enzymatic (superoxide dismutase, catalase and glutathione peroxidase) and non-enzymatic antioxidants (Vitamin C, Vitamin E and reduced glutathione) levels. The altered activities of the key enzymes of lipid metabolism along with the lipid profile in diabetic rats were significantly reverted to near normal levels by the administration of PME 5% 200 mg/kg b.w fraction. PME (200 mg/kg b.w) has the ability to reduce the inflammatory cytokines, such as TNF-α, IL-6 mRNA, as well as protein expression and apoptotic marker, such as caspase-3 enzyme in diabetic hepatic tissue. The above biochemical findings were also supported by histological studies such as improvement in pancreas and liver. Pterocarpus marsupium could effectively reduce the hyperglycemia, oxidative-stress, inflammation and hyperlipedimea in diabetic rats; hence it could be a useful drug in the management of diabetes without any side effects.

Keywords: diabetes mellitus, streptozotocin, Pterocarpus marsupium, lipid peroxidation, Antioxidants, inflammatory cytokines

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Authors: Daniyar Seitenov, Nazim Mir-Nasiri

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Optimization of horizontal axis semi-exposed wind turbine has been performed using a shield protection that automatically protects the generator shaft at extreme wind speeds from over speeding, mechanical damage and continues generating electricity during the high wind speed conditions. A semi-exposed to wind generator has been designed and its structure has been described in this paper. The simplified point-force dynamic load model on the blades has been derived for normal and extreme wind conditions with and without shield involvement. Numerical simulation has been conducted at different values of wind speed to study the efficiency of shield application. The obtained results show that the maximum power generated by the wind turbine with shield does not exceed approximately the rated value of the generator, where shield serves as an automatic break for extreme wind speed values of 15 m/sec and above. Meantime the wind turbine without shield produced a power that is much larger than the rated value. The optimized horizontal axis semi-exposed wind turbine with shield protection is suitable for low and medium power generation when installed on the roofs of high rise buildings for harvesting wind energy. Wind shield works automatically with no power consumption. The structure of the generator with the protection, math simulation of kinematics and dynamics of power generation has been described in details in this paper.

Keywords: renewable energy, wind turbine, wind turbine optimization, high wind speed

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Authors: Shuenn-Yih Chang, Chiu-LI Huang, Ngoc-Cuong Tran

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A new family of structure-dependent integration methods, whose coefficients of the difference equation for displacement increment are functions of the initial structural properties and the step size for time integration, is proposed in this work. This family method can simultaneously integrate the controllable numerical dissipation, explicit formulation and unconditional stability together. In general, its numerical dissipation can be continuously controlled by a parameter and it is possible to achieve zero damping. In addition, it can have high-frequency damping to suppress or even remove the spurious oscillations high frequency modes. Whereas, the low frequency modes can be very accurately integrated due to the almost zero damping for these low frequency modes. It is shown herein that the proposed family method can have exactly the same numerical properties as those of HHT-α method for linear elastic systems. In addition, it still preserves the most important property of a structure-dependent integration method, which is an explicit formulation for each time step. Consequently, it can save a huge computational efforts in solving inertial problems when compared to the HHT-α method. In fact, it is revealed by numerical experiments that the CPU time consumed by the proposed family method is only about 1.6% of that consumed by the HHT-α method for the 125-DOF system while it reduces to be 0.16% for the 1000-DOF system. Apparently, the saving of computational efforts is very significant.

Keywords: structure-dependent integration method, nonlinear dynamic analysis, unconditional stability, numerical dissipation, accuracy

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Authors: M. Ouassaf, S. Belaid

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A series of quinoline derivatives with antimalarial activity were subjected to two-dimensional quantitative structure-activity relationship (2D-QSAR) studies. Three models were implemented using multiple regression linear MLR, a regression partial least squares (PLS), nonlinear regression (MNLR), to see which descriptors are closely related to the activity biologic. We relied on a principal component analysis (PCA). Based on our results, a comparison of the quality of, MLR, PLS, and MNLR models shows that the MNLR (R = 0.914 and R² = 0.835, RCV= 0.853) models have substantially better predictive capability because the MNLR approach gives better results than MLR (R = 0.835 and R² = 0,752, RCV=0.601)), PLS (R = 0.742 and R² = 0.552, RCV=0.550) The model of MNLR gave statistically significant results and showed good stability to data variation in leave-one-out cross-validation. The obtained results suggested that our proposed model MNLR may be useful to predict the biological activity of derivatives of quinoline.

Keywords: antimalarial, quinoline, QSAR, PCA, MLR , MNLR, MLR

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Authors: Kai Huang, Assamen Ayalew Ejigu, Mu-Jie Lin, Liang-Chiun Chao

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Nickel oxide and copper-nickel oxide thin films have been successfully deposited by reactive ion beam sputter deposition. Experimental results show that nickel oxide deposited at 300°C is single phase NiO while best crystalline quality is achieved with an O_pf of 0.5. XRD analysis of nickel-copper oxide deposited at 300°C shows a Ni2O3 like crystalline structure at low O_pf while changes to NiO like crystalline structure at high O_pf. EDS analysis shows that nickel-copper oxide deposited at low O_pf is CuxNi2-xO3 with x = 1, while nickel-copper oxide deposited at high O_pf is CuxNi1-xO with x = 0.5, which is supported by Raman analysis. The bandgap of NiO is ~ 3.5 eV regardless of O_pf while the band gap of nickel-copper oxide decreases from 3.2 to 2.3 eV as Opf reaches 1.0.

Keywords: copper, ion beam, NiO, oxide, resistivity, transparent

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Authors: Basem A. El Werfallia, Osama R. Shaltamiab, Ragab M. Al Alwanyc

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The present work aims to characterize the geochemistry of the beach sands along the Mediterranean Coast from Al Kuwifia to Tolmeita, NE Libya. The major oxides CaO and MgO are the main constituents of the carbonate minerals; calcite and aragonite. SiO2 is mainly in the form of quartz. Sometimes a high quotient of SiO2 together with the oxides; Al2O3, K2O and partly of Na2O, TiO2 and Fe2O3 are essentially allocated within the structure of the feldspars. Part of Na2O and the content of Cl belong mainly to halite. Part of Fe2O3 and TiO2 may be accommodated as iron oxyhydroxides. Part of CaO and the content of SO3 are allotted within the gypsum structure. Ba, Sr, Th, U and REE are basicallycontrolled by the carbonate fraction, while Cu, Zn, V and Cr are strongly correlated with Al2O3.

Keywords: geochemistry, major oxides, Al Kuwifia, Tolmeita

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Authors: Hao Yang, Lei Chen, Ting Mei, Jianbang Zheng

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Currently, the uncooled PbSe photodetectors in the mid-infrared range (2-5μm) with sensitization technology extract more photoelectric response than traditional ones, and enable the room temperature (300K) photo-detection with high detectivity, which have attracted wide attentions in many fields. This technology generally contains the film fabrication with vapor phase deposition (VPD) and a sensitizing process with doping of oxygen and iodine. Many works presented in the recent years almost provide and high temperature activation method with oxygen/iodine vapor diffusion, which reveals that oxygen or iodine plays an important role in the sensitization of PbSe material. In this paper, we provide our latest experimental results and discussions in the stoichiometry of oxygen and iodine and its influence on the polycrystalline structure and photo-response. The experimental results revealed that crystal orientation was transformed from (200) to (420) by sensitization, and the responsivity of 5.42 A/W was gained by the optimal stoichiometry of oxygen and iodine with molecular density of I2 of ~1.51×1012 mm-3 and oxygen pressure of ~1Mpa. We verified that I2 plays a role in transporting oxygen into the lattice of crystal, which is actually not its major role. It is revealed that samples sensitized with iodine transform atomic proportion of Pb from 34.5% to 25.0% compared with samples without iodine from XPS data, which result in the proportion of about 1:1 between Pb and Se atoms by sublimation of PbI2 during sensitization process, and Pb/Se atomic proportion is controlled by I/O atomic proportion in the polycrystalline grains, which is very an important factor for improving responsivity of uncooled PbSe photodetector. Moreover, a novel sensitization and dopant activation method is proposed using oxygen ion implantation with low ion energy of < 500eV and beam current of ~120μA/cm2. These results may be helpful to understanding the sensitization mechanism of polycrystalline lead salt materials.

Keywords: polycrystalline PbSe, sensitization, transport, stoichiometry

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Authors: Y. A. R. Oliveira, M. A. Couto dos Santos, N. B. C. Júnior, S. J. L. Ribeiro, L. D. Carlos

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The Eu(TTA)3(H2O)2 complex (TTA = thenoyltrifluoroacetone) pure (EuTTA) and incorporated in an organicinorganic hybrid material (EuTTA-hyb) are revisited, this time from the crystal field parameters (CFP) and Judd-Ofelt intensity parameters (Ωλ) point of view. A detailed analysis of the emission spectra revealed that the EuTTA phase still remains in the hybrid phase. Sparkle Model calculations of the EuTTA ground state geometry have been performed and satisfactorily compared to the X-ray structure. The observed weaker crystal field strength of the phase generated by the incorporation is promptly interpreted through the existing EXAFS results of the EuTTA-hyb structure. Satisfactory predictions of the CFP, of the 7F1 level splitting and of the Ωλ in all cases were obtained by using the charge factors and polarizabilities as degrees of freedom of non-parametric models.

Keywords: crystal field parameters, europium complexes, Judd-Ofelt intensity parameters

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Authors: Dong Zhao

Abstract:

Even though the recent claim of room temperature superconductivity by LK-99 was confirmed an unsuccessful attempt, this work reawakened people’s century striving to get applicable superconductors with Tc of room temperature or higher and under ambient pressure. One of the efforts was focusing on exploring the thorium salts. This is because certain thorium compounds revealed an unusual property of having both high electrical conductivity and diamagnetism or the so-called “coexistence of high electrical conductivity and diamagnetism.” It is well known that this property of the coexistence of high electrical conductivity and diamagnetism is held by superconductors because of the electron pairings. Consequently, the likelihood for these thorium compounds to have superconducting properties becomes great. However, as a surprise, these thorium salts possess this property at room temperature and atmosphere pressure. This gives rise to solid evidence for these thorium compounds to be room-temperature superconductors without a need for external pressure. Among these thorium compound superconductors claimed in that work, thorium di-iodide (ThI₂) is a unique one and has received comprehensive discussion. ThI₂ was synthesized and structurally analyzed by the single crystal diffraction method in the 1960s. Its special property of coexistence of high electrical conductivity and diamagnetism was revealed. Because of this unique property, a special molecular configuration was sketched. Except for an ordinary oxidation of +2 for the thorium cation, the thorium’s oxidation state in ThI₂ is +4. According to the experimental results, ThI₂‘s actual molecular configuration was determined as an unusual one of [Th4+(e-)2](I-)2. This means that the ThI₂ salt’s cation is composed of a [Th4+(e-)2]2+ cation core. In other words, the cation of ThI₂ is constructed by combining an oxidation state +4 of the thorium atom and a pair of electrons or an electron lone pair located on the thorium atom. This combination of the thorium atom and the electron lone pair leads to an oxidation state +2 for the [Th4+(e-)2]2+ cation core. This special construction of the thorium cation is very distinctive, which is believed to be the factor that grants ThI₂ the room temperature superconductivity. Actually, the key for ThI₂ to become a room-temperature superconductor is this characteristic electron lone pair residing on the thorium atom along with the formation of a network constructed by the thorium atoms. This network specializes in a way that allows the electron lone pairs to hop over it and, thus, to generate the supercurrent. This work will discuss, in detail, the special electrical and magnetic properties of ThI₂ as well as its structural features at ambient conditions. The exploration of how the electron pairing in combination with the structurally specialized network works together to bring ThI₂ into a superconducting state. From the experimental results, strong evidence has definitely pointed out that the ThI₂ should be a superconductor, at least at room temperature and under atmosphere pressure.

Keywords: co-existence of high electrical conductivity and diamagnetism, electron lone pair, room temperature superconductor, special molecular configuration of thorium di-iodide ThI₂

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Authors: Sujit Kumar Sinha, R. Chattopadhyay

Abstract:

In the course of processing phases and use, fibres, yarns, or fabrics are subjected to a variety of stresses and strains, which cause the development of internal stresses. Given an opportunity, these inherent stresses try to bring back the structure to the original state. As an example, a twisted yarn always shows a tendency to untwist whenever its one end is made free. If the yarn is not held under tension, it may form snarls due to the presence of excessive torque. The running performance of such yarn or thread may, therefore, get negatively affected by it, as a snarl may not pass through the knitting or sewing needle smoothly, leading to an end break. A fabric shows a tendency to form wrinkles whenever squeezed. It may also shrink when brought to a relaxed state. In order to improve performance (i.e., dimensional stability or appearance), stabilization of the structure is needed. The stabilization can be attained through the release of internal stresses, which can be brought about by the process of annealing and/or other finishing treatments. When a fabric is subjected to heat, a change in the properties of the fibers, yarns, and fabric is expected. The degree to which the properties are affected would depend upon the condition of heat treatment and on the properties & structure of fibres, yarns, and fabric. In the present study, an attempt has been made to investigate the effect of annealing treatment on the properties of polyester cotton yarns with varying sheath structures.

Keywords: friction spun yarn, annealing, tenacity, structural integrity, decay

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Authors: Adriano Trono, Federico Pinto, Diego Turello, Marcelo A. Ceballos

Abstract:

Numerical modeling of dynamic soil-structure interaction problems requires an adequate representation of the unbounded characteristics of the ground, material non-linearity of soils, and geometrical non-linearities such as large displacements due to rocking of the structure. In order to account for these effects simultaneously, it is often required that the equations of motion are solved in the time domain. However, boundary conditions in conventional finite element codes generally present shortcomings in fully absorbing the energy of outgoing waves. In this sense, the Perfectly Matched Layers (PML) technique allows a satisfactory absorption of inclined body waves, as well as surface waves. However, the PML domain is inherently unstable, meaning that it its instability does not depend upon the discretization considered. One way to stabilize the PML domain is to use multiaxial stretching functions. This development is questionable because some Jacobian terms of the coordinate transformation are not accounted for. For this reason, the resulting absorbing layer element is often referred to as "uncorrected M-PML” in the literature. In this work, the strong formulation of the "corrected M-PML” absorbing layer is proposed using multiaxial stretching functions that incorporate all terms of the coordinate transformation. The results of the stable model are compared with reference solutions obtained from extended domain models.

Keywords: mixed finite elements, multiaxial stretching functions, perfectly matched layer, soil-structure interaction

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Authors: Eliane Abdo, Olivier Colot

Abstract:

SMEs are always considered as a national priority due to their contribution to job creation, innovation and growth. Once the start-up phase is crossed with encouraging results, the company enters the phase of growth. In order to improve its competitiveness, maintain and increase its market share, the company is in the necessity even the obligation to develop its tangible and intangible investments. SMEs are generally closed companies with special and critical financial situation, limited resources and difficulty to access the capital markets; their shareholders are always living in a conflict between their independence and their need to increase capital that leads to the entry of new shareholder. The capital structure was always considered the core of research in corporate finance; moreover, the financial crisis and its repercussions on the credit’s availability, especially for SMEs make SME financing a hot topic. On the other hand, financial theories do not provide answers to capital structure’s questions; they offer tools and mode of financing that are more accessible to larger companies. Yet, SME’s capital structure can’t be independent of their governance structure. The classic financial theory supposes independence between the investment decision and the financing decision. Thus, investment determines the volume of funding, but not the split between internal or external funds. In this context, we find interesting to study the hypothesis that SMEs respond positively to the financial theories applied to large firms and to check if they are constrained by conventional solutions used by large companies. In this context, this research focuses on the analysis of the resource’s structure of SME in parallel with their investments’ structure, in order to highlight a link between their assets and liabilities structure. We founded our conceptual model based on two main theoretical frameworks: the Pecking order theory, and the Trade Off theory taking into consideration the SME’s characteristics. Our data were generated from DIANE database. Five hypotheses were tested via a panel regression to understand the type of dependence between the financing methods of 3,244 French SMEs and the development of their investment over a period of 10 years (2007-2016). The results show dependence between equity and internal financing in case of intangible investments development. Moreover, this type of business is constraint to financial debts since the guarantees provided are not sufficient to meet the banks' requirements. However, for tangible investments development, SMEs count sequentially on internal financing, bank borrowing, and new shares issuance or hybrid financing. This is compliant to the Pecking Order Theory. We, therefore, conclude that unlisted SMEs incur more financial debts to finance their tangible investments more than their intangible. However, they always prefer internal financing as a first choice. This seems to be confirmed by the assumption that the profitability of the company is negatively related to the increase of the financial debt. Thus, the Pecking Order Theory predictions seem to be the most plausible. Consequently, SMEs primarily rely on self-financing and then go, into debt as a priority to finance their financial deficit.

Keywords: capital structure, investments, life cycle, pecking order theory, trade off theory

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Authors: Michał Rogala, Jakub Gajewski

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As the automotive industry develops, passive safety is becoming an increasingly important aspect when designing motor vehicles. A commonly used solution is energy absorption by thin-walled construction. One such structure is a closed thin-walled profile fixed to the vehicle stringers. The article presents numerical tests of conical thin-walled profiles filled with aluminum foam. The columns were loaded axially with constant energy. On the basis of the results obtained, efficiency indicators were calculated. The efficiency of the foam filling was evaluated. Artificial neural networks were used for data analysis. The application of regression analysis was used as a tool to study the relationship between the quantities characteristic of the dynamic crush.

Keywords: aluminium foam, crashworthiness, neural networks, thin-walled structure

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Authors: Jiajia Yao, GuanLin Wu, Fang liu, JunShuai Xue, JinCheng Zhang, Yue Hao

Abstract:

Due to its outstanding material properties like high thermal conductivity and ultra-wide bandgap, Aluminum nitride (AlN) has the promising potential to provide high breakdown voltage and high output power among III-nitrides for various applications in electronics and optoelectronics. This work presents material growth and characterization of strained channel Aluminum nitride/Gallium nitride (AlN/GaN) heterostructures grown by plasma-assisted molecular beam epitaxy (PA-MBE) on AlN-on-sapphire templates. To improve the crystal quality and manifest the ability of the PA-MBE approach, a thick AlN buffer with a thickness of 180 nm is first grown on AlN template, which acts as a back-barrier to enhance the breakdown characteristic and isolates the leakage path existing in the interface between AlN epilayer and AlN template, as well as improve the heat dissipation. The grown AlN buffer features a root-mean-square roughness of 0.2 nm over a scanned area of 2×2 µm2 measured by atomic force microscopy (AFM), and exhibits full-width at half-maximum of 95 and 407 arcsec for the (002) and (102) plane the X-ray rocking curve, respectively, tested by high resolution x-ray diffraction (HR-XRD). With a thin and strained GaN channel, the electron mobility of 294 cm2 /Vs. with a carrier concentration of 2.82×1013 cm-2 at room temperature is achieved in AlN/GaN double-channel heterostructures, and the depletion capacitance is as low as 14 pF resolved by the capacitance-voltage, which indicates the promising opportunities for future applications in next-generation high temperature, high-frequency and high-power electronics with a further increased electron mobility by optimization of heterointerface quality.

Keywords: AlN/GaN, HEMT, MBE, homoepitaxy

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Authors: Shiv Jyoti Pandey, Shveta Puri, G. M. Bhat, Neha Raina

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The Jammu and Kashmir (J&K) region of Northwest Himalaya has a long history of earthquake activity which falls within Seismic Zones IV and V. To know the crustal structure beneath this region, we utilized teleseismic receiver function method. This paper presents the results of the analyses of the teleseismic earthquake waves recorded by 10 seismic observatories installed in the vicinity of major thrusts and faults. The teleseismic waves at epicentral distance between 30o and 90o with moment magnitudes greater than or equal to 5.5 that contains large amount of information about the crust and upper mantle structure directly beneath a receiver has been used. The receiver function (RF) technique has been widely applied to investigate crustal structures using P-to-S converted (Ps) phases from velocity discontinuities. The arrival time of the Ps, PpPs and PpSs+ PsPs converted and reverberated phases from the Moho can be combined to constrain the mean crustal thickness and Vp/Vs ratio. Over 500 receiver functions from 10 broadband stations located in the Jammu & Kashmir region of Northwest Himalaya were analyzed. With the help of H-K stacking method, we determined the crustal thickness (H) and average crustal Vp/Vs ratio (K) in this region. We also used Neighbourhood algorithm technique to verify our results. The receiver function results for these stations show that the crustal thickness under Jammu & Kashmir ranges from 45.0 to 53.6 km with an average value of 50.01 km. The Vp/Vs ratio varies from 1.63 to 1.99 with an average value of 1.784 which corresponds to an average Poisson’s ratio of 0.266 with a range from 0.198 to 0.331. High Poisson’s ratios under some stations may be related to partial melting in the crust near the uppermost mantle. The crustal structure model developed from this study can be used to refine the velocity model used in the precise epicenter location in the region, thereby increasing the knowledge to understand current seismicity in the region.

Keywords: H-K stacking, Poisson’s ratios, receiver function, teleseismic

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Authors: Majid Samiee Zonoozian

Abstract:

For such important constructions as jacket type platforms, scrupulous attention in analysis, design and calculation processes is needed. The reliability assessment method has been established into an extensively used method to behavior safety calculation of jacket platforms. In the present study, a methodology for the reliability calculation of an offshore jacket platform in contradiction of the extreme wave loading state is available. Therefore, sensitivity analyses are applied to acquire the nonlinear response of jacket-type platforms against extreme waves. The jacket structure is modeled by applying a nonlinear finite-element model with regards to the tubular members' behave. The probability of a member’s failure under extreme wave loading is figured by a finite-element reliability code. The FORM and SORM approaches are applied for the calculation of safety directories and reliability indexes have been detected. A case study for a fixed jacket-type structure positioned in the Persian Gulf is studied by means of the planned method. Furthermore, to define the failure standards, equations suggested by the 21st version of the API RP 2A-WSD for The jacket-type structures’ tubular members designing by applying the mixed axial bending and axial pressure. Consequently, the effect of wave Loades in the reliability index was considered.

Keywords: Jacket-Type structure, reliability, failure probability, tubular members

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Authors: Alok Kumar Kamal, Vinod Kumar

Abstract:

The trench gate MOSFET has shown itself as the most appropriate power device for low to medium voltage power applications due to its lowest possible ON resistance among all power semiconductor devices. In this research work a double-epilayer PSGT structure using a thin layer of N+ polysilicon as gate material. The total ON-state resistance (RON) of UMOSFET can be reduced by optimizing the epilayer thickness. The optimized structure of Double-Epilayer exhibits a 25.8% reduction in the ON-state resistance at Vgs=5V and improving the switching characteristics by reducing the Reverse transfer capacitance (Cgd) by 7.4%.

Keywords: Miller-capacitance, double-Epilayer;switching characteristics, power trench MOSFET (U-MOSFET), on-state resistance, blocking voltage

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