Search results for: alignment formation
Commenced in January 2007
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Edition: International
Paper Count: 3742

Search results for: alignment formation

2512 Reinforcing Effects of Natural Micro-Particles on the Dynamic Impact Behaviour of Hybrid Bio-Composites Made of Short Kevlar Fibers Reinforced Thermoplastic Composite Armor

Authors: Edison E. Haro, Akindele G. Odeshi, Jerzy A. Szpunar

Abstract:

Hybrid bio-composites are developed for use in protective armor through positive hybridization offered by reinforcement of high-density polyethylene (HDPE) with Kevlar short fibers and palm wood micro-fillers. The manufacturing process involved a combination of extrusion and compression molding techniques. The mechanical behavior of Kevlar fiber reinforced HDPE with and without palm wood filler additions are compared. The effect of the weight fraction of the added palm wood micro-fillers is also determined. The Young modulus was found to increase as the weight fraction of organic micro-particles increased. However, the flexural strength decreased with increasing weight fraction of added micro-fillers. The interfacial interactions between the components were investigated using scanning electron microscopy. The influence of the size, random alignment and distribution of the natural micro-particles was evaluated. Ballistic impact and dynamic shock loading tests were performed to determine the optimum proportion of Kevlar short fibers and organic micro-fillers needed to improve impact strength of the HDPE. These results indicate a positive hybridization by deposition of organic micro-fillers on the surface of short Kevlar fibers used in reinforcing the thermoplastic matrix leading to enhancement of the mechanical strength and dynamic impact behavior of these materials. Therefore, these hybrid bio-composites can be promising materials for different applications against high velocity impacts.

Keywords: hybrid bio-composites, organic nano-fillers, dynamic shocking loading, ballistic impacts, energy absorption

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2511 Characterization of WNK2 Role on Glioma Cells Vesicular Traffic

Authors: Viviane A. O. Silva, Angela M. Costa, Glaucia N. M. Hajj, Ana Preto, Aline Tansini, Martin Roffé, Peter Jordan, Rui M. Reis

Abstract:

Autophagy is a recycling and degradative system suggested to be a major cell death pathway in cancer cells. Autophagy pathway is interconnected with the endocytosis pathways sharing the same ultimate lysosomal destination. Lysosomes are crucial regulators of cell homeostasis, responsible to downregulate receptor signalling and turnover. It seems highly likely that derailed endocytosis can make major contributions to several hallmarks of cancer. WNK2, a member of the WNK (with-no-lysine [K]) subfamily of protein kinases, had been found downregulated by its promoter hypermethylation, and has been proposed to act as a specific tumour-suppressor gene in brain tumors. Although some contradictory studies indicated WNK2 as an autophagy modulator, its role in cancer cell death is largely unknown. There is also growing evidence for additional roles of WNK kinases in vesicular traffic. Aim: To evaluate the role of WNK2 in autophagy and endocytosis on glioma context. Methods: Wild-type (wt) A172 cells (WNK2 promoter-methylated), and A172 transfected either with an empty vector (Ev) or with a WNK2 expression vector, were used to assess the cellular basal capacities to promote autophagy, through western blot and flow-cytometry analysis. Additionally, we evaluated the effect of WNK2 on general endocytosis trafficking routes by immunofluorescence. Results: The re-expression of ectopic WNK2 did not interfere with autophagy-related protein light chain 3 (LC3-II) expression levels as well as did not promote mTOR signaling pathway alteration when compared with Ev or wt A172 cells. However, the restoration of WNK2 resulted in a marked increase (8 to 92,4%) of Acidic Vesicular Organelles formation (AVOs). Moreover, our results also suggest that WNK2 cells promotes delay in uptake and internalization rate of cholera toxin B and transferrin ligands. Conclusions: The restoration of WNK2 interferes in vesicular traffic during endocytosis pathway and increase AVOs formation. This results also suggest the role of WNK2 in growth factor receptor turnover related to cell growth and homeostasis and associates one more time, WNK2 silencing contribution in genesis of gliomas.

Keywords: autophagy, endocytosis, glioma, WNK2

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2510 Bandgap Engineering of CsMAPbI3-xBrx Quantum Dots for Intermediate Band Solar Cell

Authors: Deborah Eric, Abbas Ahmad Khan

Abstract:

Lead halide perovskites quantum dots have attracted immense scientific and technological interest for successful photovoltaic applications because of their remarkable optoelectronic properties. In this paper, we have simulated CsMAPbI3-xBrx based quantum dots to implement their use in intermediate band solar cells (IBSC). These types of materials exhibit optical and electrical properties distinct from their bulk counterparts due to quantum confinement. The conceptual framework provides a route to analyze the electronic properties of quantum dots. This layer of quantum dots optimizes the position and bandwidth of IB that lies in the forbidden region of the conventional bandgap. A three-dimensional MAPbI3 quantum dot (QD) with geometries including spherical, cubic, and conical has been embedded in the CsPbBr3 matrix. Bound energy wavefunction gives rise to miniband, which results in the formation of IB. If there is more than one miniband, then there is a possibility of having more than one IB. The optimization of QD size results in more IBs in the forbidden region. One band time-independent Schrödinger equation using the effective mass approximation with step potential barrier is solved to compute the electronic states. Envelope function approximation with BenDaniel-Duke boundary condition is used in combination with the Schrödinger equation for the calculation of eigen energies and Eigen energies are solved for the quasi-bound states using an eigenvalue study. The transfer matrix method is used to study the quantum tunneling of MAPbI3 QD through neighbor barriers of CsPbI3. Electronic states are computed using Schrödinger equation with effective mass approximation by considering quantum dot and wetting layer assembly. Results have shown the varying the quantum dot size affects the energy pinning of QD. Changes in the ground, first, second state energies have been observed. The QD is non-zero at the center and decays exponentially to zero at boundaries. Quasi-bound states are characterized by envelope functions. It has been observed that conical quantum dots have maximum ground state energy at a small radius. Increasing the wetting layer thickness exhibits energy signatures similar to bulk material for each QD size.

Keywords: perovskite, intermediate bandgap, quantum dots, miniband formation

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2509 Structural and Luminescent Properties of EU Doped SrY₂O₄ Phosphors

Authors: Ruby Priya, O. P. Pandey

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Herein, we report the structural and luminescent properties of undoped and Eu doped SrY₂O₄ phosphors. The phosphors are synthesized via the combustion synthesis route using glycine as a fuel. The structural, morphological, and optical characterizations are done via X-ray diffraction (XRD), scanning electron microscopy (SEM), photoluminescent (PL) techniques. The pure phase SrY₂O₄ is obtained at 1100℃, below which impure phases such as Y₂O₃ and SrO were dominant. All the phosphors are excited under UV excitation and exhibited intense emission around 611 nm, which is the typical transition of Eu ions. The phase formation of the synthesized phosphors is studied via analyzing XRD patterns. The as-synthesized phosphors find tremendous applications in optoelectronic devices, light-emitting diodes, and sensors.

Keywords: combustion, europium, glycine, luminescence

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2508 Use of Electrochemical Methods for the Inhibition of Scaling with Green Products

Authors: Samira Ghizellaoui, Manel Boumagoura

Abstract:

The municipality of Constantine in eastern Algeria draws water from the Hamma groundwater source. The high fouling capacity is due to the high content of bicarbonate (442 mg/L) and calcium (136 mg/L). This work focuses on the use of three new green inhibitors for reducing calcium carbonate scale formation: gallic acid, quercetin and alginate, and on the comparison between them. These inhibitors have proven to be green antiscalants because they have no impact on the environment. Electrochemical methods (chronoamperometry and impedancemetry) were used to evaluate their performance. According to the study, these inhibitors are excellent green chemical inhibitors of scaling, and the best inhibitor is quercetin because it gave a good result with a lower concentration (2mg/L) compared to others inhibitors.

Keywords: scaling, green inhibitor, chronoamperometry, impedancemetry

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2507 A 10 Year Review of the Complications of Ingested and Aspirated Dentures

Authors: Rory Brown, Jessica Daniels, Babatunde Oremule, William Tsang, Sadie Khwaja

Abstract:

Introduction: Dentures are common and are an intervention for both physical and psychological symptoms associated with tooth loss. However, the humble denture can cause morbidity and mortality if swallowed or aspirated. Numerous case reports document complications including hollow viscus perforation, fistula formation and airway compromise. The purpose of this review was to examine the literature documenting cases of swallowed or aspirated dentures over the past ten years to investigate factors that contribute to developing complications. Methods: A Medline literature search was performed to identify cases of denture ingestion or aspiration for over ten years. Data was collected to include patient, appliance and temporal factors that may contribute to developing complications including hollow viscus perforation, fistula formation, abscess, bowel obstruction, necrosis, hemorrhage and airway obstruction. The data was analyzed using observational and inferential statistics in the form of Chi-Squared and Pearson correlation tests. Results: Eighty-five cases of ingested or aspirated dentures were identified from 77 articles published between 1/10/2009 and 31/10/2019. Fourteen articles were excluded because they did not provide sufficient information on individual cases. Complications were documented in 37.6% of patients, and 2 cases resulted in death. There was no significant difference in complication risk based on patient age, hooked appliance, level of impaction, or radiolucency. However, symptoms of greater than 1-day duration are associated with an increased risk of complication (p=0.005). Increased time from ingestion or aspiration to removal is associated with an increased risk of complications, and the p-value remains significant up to and including day 4 (p=0.017). Conclusions: With denture use predicted to rise complications from the denture, ingestion and aspiration may become more frequent. We have demonstrated that increased symptom duration significantly increases the risk of developing complications. Additionally, we established the risk of developing complications is significantly reduced if the denture is removed with four days of aspiration or ingestion. By actively intervening early when presented with a case of swallowed or aspirated dentures, we may be able to reduce the morbidity associated with this unassuming device.

Keywords: aspiration, denture, ingestion, endoscopic foreign, body removal, foreign body impaction

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2506 Phylogenetic Relationships of Aproaerema Simplexella (Walker) and the Groundnut Leaf Miner Aproaerema Modicella (Deventer) (Lepidoptera: Gelechiidae) Collected from Australia, India, Mozambique, and South Africa

Authors: Makhosi Buthelezi

Abstract:

Mitochondrial DNA cytochrome c oxidase I (COI) gene analyses linked the South African groundnut leaf miner (GLM) to the Australian soya bean moth Aproaerema simplexella (Walker) and Indian Aproaerema modicella (Deventer). Thus, the genetic relatedness of GLM, A. simplexela, and A. modicella was examined by performing mitochondrial and nuclear (COI, cytochrome oxidase subunit II (COII), mitochondrial cytochrome b (CYTB), nuclear ribosomal 28S (28S) and intergenic spacer elongation factor-1 alpha ( EF-1 ALPHA) on 44 specimens collected from South Africa, four from Mozambique, and three each from single locations in India and Australia. Phylogenetic analyses were conducted using the Maximum Parsimony (MP) and Neighbour-Joining (NJ) methods. All of the datasets of the five DNA gene regions that were sequenced were also analyzed using the Basic Local Alignment Search Tool (BLAST) to find the closest matches for inclusion in the phylogenetic trees as outgroups and for purposes of information. In the phylogenetic trees for COI, COII, cytb and EF-1 ALPHA, a similar pattern was observed in the way that the sequences assembled into different groups; i.e., some sequences of A. simplexella from Australia were grouped separately from the others, but some Australian sequences grouped with those of the GLM from South Africa, India, and Mozambique. In the phylogenetic tree for 28S, all sequences from South Africa, Australia, India, and Mozambique grouped together and formed one group. For COI, genetic pairwise distance ranged from 0.97 to 3.60 %, for COII it ranged from 0.19% to 2.32%, for cytb it ranged from 0.25 to 9.77% and for EF-1 ALPHA it ranged 0.48 to 6.99%. Results of this study indicate that these populations are genetically related and presumably constitute a single species. Thus, further molecular and morphological studies need to be undertaken in order to resolve this apparent conundrum on the taxonomy of these populations.

Keywords: aproaerema modicella, aproaerema simplexella, mitochondrial DNA, nuclear DNA

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2505 Development of Mechanisms of Value Creation and Risk Management Organization in the Conditions of Transformation of the Economy of Russia

Authors: Mikhail V. Khachaturyan, Inga A. Koryagina, Eugenia V. Klicheva

Abstract:

In modern conditions, scientific judgment of problems in developing mechanisms of value creation and risk management acquires special relevance. Formation of economic knowledge has resulted in the constant analysis of consumer behavior for all players from national and world markets. Effective mechanisms development of the demand analysis, crucial for consumer's characteristics of future production, and the risks connected with the development of this production are the main objectives of control systems in modern conditions. The modern period of economic development is characterized by a high level of globalization of business and rigidity of competition. At the same time, the considerable share of new products and services costs has a non-material intellectual nature. The most successful in Russia is the contemporary development of small innovative firms. Such firms, through their unique technologies and new approaches to process management, which form the basis of their intellectual capital, can show flexibility and succeed in the market. As a rule, such enterprises should have very variable structure excluding the tough scheme of submission and demanding essentially new incentives for inclusion of personnel in innovative activity. Realization of similar structures, as well as a new approach to management, can be constructed based on value-oriented management which is directed to gradual change of consciousness of personnel and formation from groups of adherents included in the solution of the general innovative tasks. At the same time, valuable changes can gradually capture not only innovative firm staff, but also the structure of its corporate partners. Introduction of new technologies is the significant factor contributing to the development of new valuable imperatives and acceleration of the changing values systems of the organization. It relates to the fact that new technologies change the internal environment of the organization in a way that the old system of values becomes inefficient in new conditions. Introduction of new technologies often demands change in the structure of employee’s interaction and training in their new principles of work. During the introduction of new technologies and the accompanying change in the value system, the structure of the management of the values of the organization is changing. This is due to the need to attract more staff to justify and consolidate the new value system and bring their view into the motivational potential of the new value system of the organization.

Keywords: value, risk, creation, problems, organization

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2504 Insights into Archaeological Human Sample Microbiome Using 16S rRNA Gene Sequencing

Authors: Alisa Kazarina, Guntis Gerhards, Elina Petersone-Gordina, Ilva Pole, Viktorija Igumnova, Janis Kimsis, Valentina Capligina, Renate Ranka

Abstract:

Human body is inhabited by a vast number of microorganisms, collectively known as the human microbiome, and there is a tremendous interest in evolutionary changes in human microbial ecology, diversity and function. The field of paleomicrobiology, study of ancient human microbiome, is powered by modern techniques of Next Generation Sequencing (NGS), which allows extracting microbial genomic data directly from archaeological sample of interest. One of the major techniques is 16S rRNA gene sequencing, by which certain 16S rRNA gene hypervariable regions are being amplified and sequenced. However, some limitations of this method exist including the taxonomic precision and efficacy of different regions used. The aim of this study was to evaluate the phylogenetic sensitivity of different 16S rRNA gene hypervariable regions for microbiome studies in the archaeological samples. Towards this aim, archaeological bone samples and corresponding soil samples from each burial environment were collected in Medieval cemeteries in Latvia. The Ion 16S™ Metagenomics Kit targeting different 16S rRNA gene hypervariable regions was used for library construction (Ion Torrent technologies). Sequenced data were analysed by using appropriate bioinformatic techniques; alignment and taxonomic representation was done using Mothur program. Sequences of most abundant genus were further aligned to E. coli 16S rRNA gene reference sequence using MEGA7 in order to identify the hypervariable region of the segment of interest. Our results showed that different hypervariable regions had different discriminatory power depending on the groups of microbes, as well as the nature of samples. On the basis of our results, we suggest that wider range of primers used can provide more accurate recapitulation of microbial communities in archaeological samples. Acknowledgements. This work was supported by the ERAF grant Nr. 1.1.1.1/16/A/101.

Keywords: 16S rRNA gene, ancient human microbiome, archaeology, bioinformatics, genomics, microbiome, molecular biology, next-generation sequencing

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2503 An Impregnated Active Layer Mode of Solution Combustion Synthesis as a Tool for the Solution Combustion Mechanism Investigation

Authors: Zhanna Yermekova, Sergey Roslyakov

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Solution combustion synthesis (SCS) is the unique method which multiple times has proved itself as an effective and efficient approach for the versatile synthesis of a variety of materials. It has significant advantages such as relatively simple handling process, high rates of product synthesis, mixing of the precursors on a molecular level, and fabrication of the nanoproducts as a result. Nowadays, an overwhelming majority of solution combustion investigations performed through the volume combustion synthesis (VCS) where the entire liquid precursor is heated until the combustion self-initiates throughout the volume. Less amount of the experiments devoted to the steady-state self-propagating mode of SCS. Under the beforementioned regime, the precursor solution is dried until the gel-like media, and later on, the gel substance is locally ignited. In such a case, a combustion wave propagates in a self-sustaining mode as in conventional solid combustion synthesis. Even less attention is given to the impregnated active layer (IAL) mode of solution combustion. An IAL approach to the synthesis is implying that the solution combustion of the precursors should be initiated on the surface of the third chemical or inside the third substance. This work is aiming to emphasize an underestimated role of the impregnated active layer mode of the solution combustion synthesis for the fundamental studies of the combustion mechanisms. It also serves the purpose of popularizing the technical terms and clarifying the difference between them. In order to do so, the solution combustion synthesis of γ-FeNi (PDF#47-1417) alloy has been accomplished within short (seconds) one-step reaction of metal precursors with hexamethylenetetramine (HTMA) fuel. An idea of the special role of the Ni in a process of alloy formation was suggested and confirmed with the particularly organized set of experiments. The first set of experiments were conducted in a conventional steady-state self-propagating mode of SCS. An alloy was synthesized as a single monophasic product. In two other experiments, the synthesis was divided into two independent processes which are possible under the IAL mode of solution combustion. The sequence of the process was changed according to the equations which are describing an Experiment A and B below: Experiment A: Step 1. Fe(NO₃)₃*9H₂O + HMTA = FeO + gas products; Step 2. FeO + Ni(NO₃)₂*6H₂O + HMTA = Ni + FeO + gas products; Experiment B: Step 1. Ni(NO₃)₂*6H₂O + HMTA = Ni + gas products; Step 2. Ni + Fe(NO₃)₃*9H₂O + HMTA = Fe₃Ni₂+ traces (Ni + FeO). Based on the IAL experiment results, one can see that combustion of the Fe(NO₃)₃9H₂O on the surface of the Ni is leading to the alloy formation while presence of the already formed FeO does not affect the Ni(NO₃)₂*6H₂O + HMTA reaction in any way and Ni is the main product of the synthesis.

Keywords: alloy, hexamethylenetetramine, impregnated active layer mode, mechanism, solution combustion synthesis

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2502 Correlation between Flexible Flatfoot and Lumbosacral Angle

Authors: Moustafa Elwan, Sohier Shehata, Fatma Sedek, Manar Hussine

Abstract:

One of the most risky factors that lead to a foot injury during physical activities are both high and low arched feet. Normally the medial longitudinal arch of the foot develops in the first 10 years of life, so flexible flat foot has an inversely relationship with age in the first decade, all over the world, the prevalence of flat foot is increasing. In approximately 15% of foot deformities cases, the deformity does not disappear and remains throughout adulthood, 90% of the clinical cases are complaining from foot problems are due to flatfoot. Flatfoot creates subtalar over pronation, which creates tibial and femoral medial rotation, and that is accompanied with increases of pelvic tilting anteriorly, which may influence the lumbar vertebrae alignment by increasing muscle tension and rotation. Objective: To study the impact of the flexible flatfoot on lumbosacral angle (angle of Ferguson). Methods: This experiment included 40 volunteers (14 females &26 males) gathered from the Faculty of Physical Therapy, Modern University of Technology and Information, Cairo, Egypt, for each participant, four angles were measured in the foot( talar first metatarsal angle, lateral talocalcaneal angle, , Calcaneal first metatarsal angle, calcaneal inclination angle) and one angle in the lumbar region (lumbosacral angle). Measurement of these angles was conducted by using Surgimap Spine software (version 2.2.9.6). Results: The results demonstrated that there was no significant correlation betweenFerguson angle and lateral talocalcaneal (r=0.164, p=0.313). Also, there was no significant correlation between Ferguson angle and talo first metatarsal “Meary’s angle" (r=0.007, p=0.968). Moreover, there was no significant correlation between Ferguson angle and calcaneal-first metatarsal angle (r=0.083, p=0.612). Also, there was no significant correlation between Ferguson angle and calcaneal inclination angle (r= 0.032, p= 0.846). Conclusion: It can be concluded that there is no significant correlation between the flexible flat foot and lumbosacral angle So, more study should be conducted in large sample and different ages and conditions of foot problems.

Keywords: calcaneal first metatarsal, calcaneal inclination, flatfoot, ferguson’s angle, lateral talocalcaneal angle, lumbosacral angle, and talar first metatarsal angle

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2501 The Digitalization of Occupational Health and Safety Training: A Fourth Industrial Revolution Perspective

Authors: Deonie Botha

Abstract:

Digital transformation and the digitization of occupational health and safety training have grown exponentially due to a variety of contributing factors. The literature suggests that digitalization has numerous benefits but also has associated challenges. The aim of the paper is to develop an understanding of both the perceived benefits and challenges of digitalization in an occupational health and safety context in an effort to design and develop e-learning interventions that will optimize the benefits of digitalization and address the associated challenges. The paper proposes, deliberate and tests the design principles of an e-learning intervention to ensure alignment with the requirements of a digitally transformed environment. The results of the research are based on a literature review regarding the requirements and effect of the Fourth Industrial Revolution on learning and e-learning in particular. The findings of the literature review are enhanced with empirical research in the form of a case study conducted in an organization that designs and develops e-learning content in the occupational health and safety industry. The primary findings of the research indicated that: (i) The requirements of learners and organizations in respect of e-learning are different than previously (i.e., a pre-Fourth Industrial Revolution related work setting). (ii) The design principles of an e-learning intervention need to be aligned with the entire value chain of the organization. (iii) Digital twins support and enhance the design and development of e-learning. (iv)Learning should incorporate a multitude of sensory experiences and should not only be based on visual stimulation. (v) Data that are generated as a result of e-learning interventions should be incorporated into big data streams to be analyzed and to become actionable. It is therefore concluded that there is general consensus on the requirements that e-learning interventions need to adhere to in a digitally transformed occupational health and safety work environment. The challenge remains for organizations to incorporate data generated as a result of e-learning interventions into the digital ecosystem of the organization.

Keywords: digitalization, training, fourth industrial revolution, big data

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2500 Alkali Activated Materials Based on Natural Clay from Raciszyn

Authors: Michal Lach, Maria Hebdowska-Krupa, Justyna Stefanek, Artur Stanek, Anna Stefanska, Janusz Mikula, Marek Hebda

Abstract:

Limited resources of raw materials determine the necessity of obtaining materials from other sources. In this area, the most known and widespread are recycling processes, which are mainly focused on the reuse of material. Another possible solution used in various companies to achieve improvement in sustainable development is waste-free production. It involves the production exclusively from such materials, whose waste is included in the group of renewable raw materials. This means that they can: (i) be recycled directly during the manufacturing process of further products or (ii) be raw material obtained by other companies for the production of alternative products. The article presents the possibility of using post-production clay from the Jurassic limestone deposit "Raciszyn II" as a raw material for the production of alkali activated materials (AAM). Such products are currently increasingly used, mostly in various building applications. However, their final properties depend significantly on many factors; the most important of them are: chemical composition of the raw material, particle size, specific surface area, type and concentration of the activator and the temperature range of the heat treatment. Conducted mineralogical and chemical analyzes of clay from the “Raciszyn II” deposit confirmed that this material, due to its high content of aluminosilicates, can be used as raw material for the production of AAM. In order to obtain the product with the best properties, the optimization of the clay calcining process was also carried out. Based on the obtained results, it was found that this process should occur in the range between 750 oC and 800 oC. The use of a lower temperature causes getting a raw material with low metakaolin content which is the main component of materials suitable for alkaline activation processes. On the other hand, higher heat treatment temperatures cause thermal dissociation of large amounts of calcite, which is associated with the release of large amounts of CO2 and the formation of calcium oxide. This compound significantly accelerates the binding process, which consequently often prevents the correct formation of geopolymer mass. The effect of the use of various activators: (i) NaOH, (ii) KOH and (iii) a mixture of KOH to NaOH in a ratio of 10%, 25% and 50% by volume on the compressive strength of the AAM was also analyzed. Obtained results depending on the activator used were in the range from 25 MPa to 40 MPa. These values are comparable with the results obtained for materials produced on the basis of Portland cement, which is one of the most popular building materials.

Keywords: alkaline activation, aluminosilicates, calcination, compressive strength

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2499 Variations in the Angulation of the First Sacral Spinous Process Angle Associated with Sacrocaudal Fusion in Greyhounds

Authors: Sa'ad M. Ismail, Hung-Hsun Yen, Christina M. Murray, Helen M. S. Davies

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In the dog, the median sacral crest is formed by the fusion of three sacral spinous processes. In greyhounds with standard sacrums, this fusion in the median sacral crest consists of the fusion of three sacral spinous processes while it consists of four in greyhounds with sacrocaudal fusion. In the present study, variations in the angulation of the first sacral spinous process in association with different types of sacrocaudal fusion in the greyhound were investigated. Sacrums were collected from 207 greyhounds (102 sacrums; type A (unfused) and 105 with different types of sacrocaudal fusion; types: B, C and D). Sacrums were cleaned by boiling and dried and then were placed on their ventral surface on a flat surface and photographed from the left side using a digital camera at a fixed distance. The first sacral spinous process angle (1st SPA) was defined as the angle formed between the cranial border of the cranial ridge of the first sacral spinous process and the line extending across the most dorsal surface points of the spinous processes of the S1, S2, and S3. Image-Pro Express Version 5.0 imaging software was used to draw and measure the angles. Two photographs were taken for each sacrum and two repeat measurements were also taken of each angle. The mean value of the 1st SPA in greyhounds with sacrocaudal fusion was less (98.99°, SD ± 11, n = 105) than those in greyhounds with standard sacrums (99.77°, SD ± 9.18, n = 102) but was not significantly different (P < 0.05). Among greyhounds with different types of sacrocaudal fusion the mean value of the 1st SPA was as follows: type B; 97.73°, SD ± 10.94, n = 39, type C: 101.42°, SD ± 10.51, n = 52, and type D: 94.22°, SD ± 11.30, n = 12. For all types of fusion these angles were significantly different from each other (P < 0.05). Comparing the mean value of the1st SPA in standard sacrums (Type A) with that for each type of fusion separately showed that the only significantly different angulation (P < 0.05) was between standard sacrums and sacrums with sacrocaudal fusion sacrum type D (only body fusion between the S1 and Ca1). Different types of sacrocaudal fusion were associated with variations in the angle of the first sacral spinous process. These variations may affect the alignment and biomechanics of the sacral area and the pattern of movement and/or the force produced by both hind limbs to the cranial parts of the body and may alter the loading of other parts of the body. We concluded that any variations in the sacrum anatomical features might change the function of the sacrum or surrounding anatomical structures during movement.

Keywords: angulation of first sacral spinous process, biomechanics, greyhound, locomotion, sacrocaudal fusion

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2498 Numerical Study on the Hazards of Gravitational Forces on Cerebral Aneurysms

Authors: Hashem M. Alargha, Mohammad O. Hamdan, Waseem H. Aziz

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Aerobatic and military pilots are subjected to high gravitational forces that could cause blackout, physical injuries or death. A CFD simulation using fluid-solid interactions scheme has been conducted to investigate the gravitational effects and hazards inside cerebral aneurysms. Medical data have been used to derive the size and geometry of a simple aneurysm on a T-shaped bifurcation. The results show that gravitational force has no effect on maximum Wall Shear Stress (WSS); hence, it will not cause aneurysm initiation/formation. However, gravitational force cause causes hypertension which could contribute to aneurysm rupture.

Keywords: aneurysm, cfd, wall shear stress, gravity, fluid dynamics, bifurcation artery

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2497 The Effect of Vanadium Addition on the Mechanical Properties and Microstructure of A319 Aluminum Alloy

Authors: Musbah Mahfoud, Ibtisam Mustafa

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The present work highlights some of our up-to-date findings on the effect of vanadium addition on the mechanical properties and microstructure of one of the most versatile aluminum-silicon alloys, i.e., A319. In terms of microstructure, it was found that in addition to its ability to refine some of the constituent phases, vanadium also helps in retarding the formation of some of the detrimental intermetallic compounds, such as those involving Al-Fe-Si. Preliminary studies of the effect of vanadium on the mechanical properties of A319 have shown that vanadium additions up to 0.4% cause slight increase in the yield and tensile strength. However, the vanadium addition did not show a significant effect on the hardness of the alloy.

Keywords: aluminium, vanadium, intermetallic, microstructure, mechanical properties

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2496 Dinoflagellate Thecal Plates as a Green Cellulose Source

Authors: Alvin Chun Man Kwok, Wai Sun Chan, Wei Yuan, Joseph Tin Yum Wong

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Cellulose, the most abundant biopolymer, is the major constituent of plant and dinoflagellate cell walls. Thecate dinoflagellates, in particular, are renowned for their remarkable capacity to synthesize intricate cellulosic thecal plates (CTPs). Unlike the extracellular two-dimensional structure of plant cell walls, these CTPs are three-dimensional and reside within the cellular structure itself. The deposition of CTPs occurs with remarkable precision, and their arrangement serves as crucial taxonomic markers. It is noteworthy that these plates possess the hardness of wood, despite the absence of lignin. Partial and prolonged hydrolysis of CTPs results in the formation of uniform long bundles and lowdimensional, modular crystalline whiskers. This observation aligns with the consistent nanomechanical properties, suggesting a CTPboard structure. The unique composition and structural characteristics of CTPs distinguish them from other cellulose-based materials in the natural world. Spectroscopic studies using Raman and FTIR methods indicate a clear low crystallinity index, with the OH shift becoming more distinct following SDS treatment. Birefringence imaging confirms the highly organized structure of CTPs, demonstrating varying degrees of anisotropy in different regions, including both seaward and cytosolic passages. The knockdown of a cellulose synthase enzyme in dinoflagellates resulted in severe malformation of CTPs and hindered the life-cycle transition. Unlike certain other microalgal groups, these unique circum-spherical depositions of CTPs were not pre-fabricated and transported "to site," but synthesized within alveolar sacs at the specific site. Our research is particularly focused on unraveling the mechanisms underlying the biodeposition of CTPs and exploring their potential biotechnological applications. Understanding the processes involved in CTP formation can pave the way for harnessing their unique properties for various practical applications. Dinoflagellates play a crucial role as major agents of algal blooms and are also known for producing anti-greenhouse sulfur compounds such as DMS/DMSP, highlighting the significance of CTPs as a carbon-neutral source of cellulose. Grant acknowledgement: Research in the laboratory are supported by GRF16104523 from Research Grant Council to JTYW.

Keywords: cellulosic thecal plates, dinoflagellates, cellulose, cell wall

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2495 Tribological Behavior of Hybrid Nanolubricants for Internal Combustion Engines

Authors: José M. Liñeira Del Río, Ramón Rial, Khodor Nasser, María J.G. Guimarey

Abstract:

The need to develop new lubricants that offer better anti-friction and anti-wear performance in internal combustion vehicles is one of the great challenges of lubrication in the automotive field. The addition of nanoparticles has emerged as a possible solution and, combined with the lubricating power of ionic liquids, may become one of the alternatives to reduce friction losses and wear of the contact surfaces in the conditions to which tribo-pairs are subjected, especially in the contact of the piston rings and the cylinder liner surface. In this study, the improvement in SAE 10W-40 engine oil tribological performance after the addition of magnesium oxide (MgO) nanoadditives and two different phosphonium-based ionic liquids (ILs) was investigated. The nanoparticle characterization was performed by means of transmission electron microscopy (TEM), Fourier-transform infrared spectroscopy (FTIR), Raman spectroscopy, X-ray diffraction (XRD), and scanning electron microscopy (SEM). The tribological properties, friction coefficients and wear parameters of the formulated oil modified with 0.01 wt.% MgO and 1 wt.% ILs compared with the neat 10W-40 oil were performed and analyzed using a ball-on-three-pins tribometer and a 3D optical profilometer, respectively. Further analysis on the worn surface was carried out by Raman spectroscopy and SEM microscopy, illustrating the formation of the protective IL and MgO tribo-films as hybrid additives. In friction tests with sliding steel-steel tribo-pairs, IL3-based hybrid nanolubricant decreased the friction coefficient and wear volume by 7% and 59%, respectively, in comparison with the neat SAE 10W-40, while the one based on IL1 only achieved a reduction of these parameters by 6% and 39%, respectively. Thus, the tribological characterization also revealed that the MgO and IL3 addition has a positive synergy over the commercial lubricant, adequately meeting the requirements for their use in internal combustion engines. In summary, this study has shown that the addition of ionic liquids to MgO nanoparticles can improve the stability and lubrication behavior of MgO nanolubricant and encourages more investigations on using nanoparticle additives with green solvents such as ionic liquids to protect the environment as well as prolong the lifetime of machinery. The improvement in the lubricant properties was attributed to the following wear mechanisms: the formation of a protective tribo-film and the ability of nanoparticles to fill out valleys between asperities, thereby effectively smoothing out the shearing surfaces.

Keywords: lubricant, nanoparticles, phosphonium-based ionic liquids, tribology

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2494 Optimal Tamping for Railway Tracks, Reducing Railway Maintenance Expenditures by the Use of Integer Programming

Authors: Rui Li, Min Wen, Kim Bang Salling

Abstract:

For the modern railways, maintenance is critical for ensuring safety, train punctuality and overall capacity utilization. The cost of railway maintenance in Europe is high, on average between 30,000 – 100,000 Euros per kilometer per year. In order to reduce such maintenance expenditures, this paper presents a mixed 0-1 linear mathematical model designed to optimize the predictive railway tamping activities for ballast track in the planning horizon of three to four years. The objective function is to minimize the tamping machine actual costs. The approach of the research is using the simple dynamic model for modelling condition-based tamping process and the solution method for finding optimal condition-based tamping schedule. Seven technical and practical aspects are taken into account to schedule tamping: (1) track degradation of the standard deviation of the longitudinal level over time; (2) track geometrical alignment; (3) track quality thresholds based on the train speed limits; (4) the dependency of the track quality recovery on the track quality after tamping operation; (5) Tamping machine operation practices (6) tamping budgets and (7) differentiating the open track from the station sections. A Danish railway track between Odense and Fredericia with 42.6 km of length is applied for a time period of three and four years in the proposed maintenance model. The generated tamping schedule is reasonable and robust. Based on the result from the Danish railway corridor, the total costs can be reduced significantly (50%) than the previous model which is based on optimizing the number of tamping. The different maintenance strategies have been discussed in the paper. The analysis from the results obtained from the model also shows a longer period of predictive tamping planning has more optimal scheduling of maintenance actions than continuous short term preventive maintenance, namely yearly condition-based planning.

Keywords: integer programming, railway tamping, predictive maintenance model, preventive condition-based maintenance

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2493 Synthesis of Nanoparticle Mordenite Zeolite for Dimethyl Ether Carbonylation

Authors: Zhang Haitao

Abstract:

The different size of nanoparticle mordenite zeolites were prepared by adding different soft template during hydrothermal process for carbonylation of dimethyl ether (DME) to methyl acetate (MA). The catalysts were characterized by X-ray diffraction, Ar adsorption-desorption, high-resolution transmission electron microscopy, NH3-temperature programmed desorption, scanning electron microscopy and Thermogravimetric. The characterization results confirmed that mordenite zeolites with small nanoparticle showed more strong acid sites which was the active site for carbonylation thus promoting conversion of DME and MA selectivity. Furthermore, the nanoparticle mordenite had increased the mass transfer efficiency which could suppress the formation of coke.

Keywords: nanoparticle mordenite, carbonylation, dimethyl ether, methyl acetate

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2492 Transforming Educational Leadership With Innovative Administrative Strategies

Authors: Kofi Nkonkonya Mpuangnan, Samantha Govender, Hlengiwe Romualda Mhlongo

Abstract:

Educational leaders are skilled architects crafting a vibrant environment where growth, creativity, and adaptability can flourish within schools. Their journey is one of transformation, urging them to explore administrative strategies that align seamlessly with evolving educational models and cater to the specific needs of students, educators, and stakeholders. Through this committed effort to innovate, they seek to enhance the effectiveness and influence of educational systems, paving the way for a more inclusive and forward-thinking educational environment. In this context, the authors explored the concept of transforming educational leadership with administrative strategies in alignment with the following research objectives. To find the strategies that can be adopted by transformation leaders to promote effective administrative practices in an educational setting and to explore the roles of educational leaders in promoting collaboration in education. To find answers to these questions, a systematic literature review underpinned by the transformational leadership model was adopted. Therefore, concepts integrated from a variety of outlets, including academic journals, conference proceedings, and reports found within SCOPUS, WoS, and IBSS databases. A search was aided using specific themes like innovative administrative practices, the roles of educational leaders, and interdisciplinary approaches to administrative practices. The process of conducting the search adhered to the five-step framework, which was subjected to inclusion and exclusion of studies. It was found that transformational leadership, agile methodologies, employee wellbeing, seminars and workshops could foster a culture of innovation and creativity among teachers and staff to transform administrative practices in education settings. It was recommended that professional development programs be organized periodically for educational leaders in educational institutions to help them revitalize their knowledge and skills in educational administration.

Keywords: educational leadership, innovative strategies, administrative practices, professional development, stakeholder engaement, student outcome

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2491 Microwave-Assisted Synthesis of a Class of Pyridine and Purine Thioglycoside Analogs

Authors: Mamdouh Abu-Zaied, K. Mohamed, Galal A. Nawwar

Abstract:

Microwave-assisted synthesis of a new class of pyridine or purine thioglycoside analogs from readily available starting materials has been described. The key step of this protocol is the formation of sodium pyridine 4-thiolate 4 and pyrazolo[1,5-a]pyrimidine-7-thiolate 5 derivatives via condensation of 1 with cyanoacetanilide derivative 2 or 5-aminopyrazole derivative 3 respectively under microwave irradiation, followed by coupling with halo sugars to give the corresponding pyridine and purine thioglycoside analogs. The obtained compounds were evaluated in vitro against lung (A549), colon (HCT116), liver (HEPG2), and MCF-7(breast) cancer cell lines. Some of them recorded promising activities.

Keywords: antitumor, cyclic sugars, pyrazoles, pyridines, pyrimidines, purines, thioglycosides

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2490 A Further Insight to Foaming in Anaerobic Digester

Authors: Ifeyinwa Rita Kanu, Thomas Aspray, Adebayo J. Adeloye

Abstract:

As a result of the ambiguity and complexity surrounding anaerobic digester foaming, efforts have been made by various researchers to understand the process of anaerobic digester foaming so as to proffer a solution that can be universally applied rather than site specific. All attempts ranging from experimental analysis to comparative review of other process has been futile at explaining explicitly the conditions and process of foaming in anaerobic digester. Studying the available knowledge on foam formation and relating it to anaerobic digester process and operating condition, this study presents a succinct and enhanced understanding of foaming in anaerobic digesters as well as introducing a simple and novel method to identify the onset of anaerobic digester foaming based on analysis of historical data from a field scale system.

Keywords: anaerobic digester, foaming, biogas, surfactant, wastewater

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2489 Representation of Memory of Forced Displacement in Central and Eastern Europe after World War II in Polish and German Cinemas

Authors: Ilona Copik

Abstract:

The aim of this study is to analyze the representation of memories of the forced displacement of Poles and Germans from the eastern territories in 1945 as depicted by Polish and German feature films between the years 1945-1960. The aftermath of World War II and the Allied agreements concluded at Yalta and Potsdam (1945) resulted in changes in national borders in Central and Eastern Europe and the large-scale transfer of civilians. The westward migration became a symbol of the new post-war division of Europe, new spheres of influence separated by the Iron Curtain. For years it was a controversial topic in both Poland and Germany due to the geopolitical alignment (the socialist East and capitalist West of Europe), as well as the unfinished debate between the victims and perpetrators of the war. The research premise is to take a comparative view of the conflicted cultures of Polish and German memory, to reflect on the possibility of an international dialogue about the past recorded in film images, and to discover the potential of film as a narrative warning against totalitarian inclinations. Until now, films made between 1945 and 1960 in Poland and the German occupation zones have been analyzed mainly in the context of artistic strategies subordinated to ideology and historical politics. In this study, the intention is to take a critical approach leading to the recognition of how films work as collective memory media, how they reveal the mechanisms of memory/forgetting, and what settlement topoi and migration myths they contain. The main hypothesis is that feature films about forced displacement, in addition to the politics of history - separate in each country - reveal comparable transnational individual experiences: the chaos of migration, the trauma of losing one's home, the conflicts accompanying the familiar/foreign, the difficulty of cultural adaptation, the problem of lost identity, etc.

Keywords: forced displacement, Polish and German cinema, war victims, World War II

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2488 Parabolic Impact Law of High Frequency Exchanges on Price Formation in Commodities Market

Authors: L. Maiza, A. Cantagrel, M. Forestier, G. Laucoin, T. Regali

Abstract:

Evaluation of High Frequency Trading (HFT) impact on financial markets is very important for traders who use market analysis to detect winning transaction opportunity. Analysis of HFT data on tobacco commodity market is discussed here and interesting linear relationship has been shown between trading frequency and difference between averaged trading prices above and below considered trading frequency. This may open new perspectives on markets data understanding and could provide possible interpretation of Adam Smith invisible hand.

Keywords: financial market, high frequency trading, analysis, impacts, Adam Smith invisible hand

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2487 Synthesis and Catalytic Activity of N-Heterocyclic Carbene Copper Catalysts Supported on Magnetic Nanoparticles

Authors: Iwona Misztalewska-Turkowicz, Agnieszka Z. Wilczewska, Karolina H. Markiewicz

Abstract:

Carbenes - species which possess neutral carbon atom with two shared and two unshared valence electrons, are known for their high reactivity and instability. Nevertheless, it is also known, that some carbenes i.e. N-heterocyclic carbenes (NHCs), can form stable crystals. The usability of NHCs in organic synthesis was studied. Due to their exceptional properties (high nucleophilicity) NHCs are commonly used as organocatalysts and also as ligands in transition metal complexes. NHC ligands possess better electron-donating properties than phosphines. Moreover, they exhibit lower toxicity. Due to these features, phosphines are frequently replaced by NHC ligands. In this research is discussed the synthesis of five-membered NHCs which are mainly obtained by deprotonation of azolium salts, e.g., imidazolium or imidazolinium salts. Some of them are immobilized on a solid support what leads to formation of heterogeneous, recyclable catalysts. Magnetic nanoparticles (MNPs) are often used as a solid support for catalysts. MNPs can be easily separated from the reaction mixture using an external magnetic field. Due to their low size and high surface to volume ratio, they are a good choice for immobilization of catalysts. Herein is presented synthesis of N-heterocyclic carbene copper complexes directly on the surface of magnetic nanoparticles. Formation of four different catalysts is discussed. They vary in copper oxidation state (Cu(I) and Cu(II)) and structure of NHC ligand. Catalysts were tested in Huisgen reaction, a type of copper catalyzed azide-alkyne cycloaddition (CuAAC) reaction. Huisgen reaction represents one of the few universal and highly efficient reactions in which 1,2,3-triazoles can be obtained. The catalytic activity of all synthesized catalysts was compared with activity of commercially available ones. Different reaction conditions (solvent, temperature, the addition of reductant) and reusability of the obtained catalysts were investigated and are discussed. The project was financially supported by National Science Centre, Poland, grant no. 2016/21/N/ST5/01316. Analyses were performed in Centre of Synthesis and Analyses BioNanoTechno of University of Bialystok. The equipment in the Centre of Synthesis and Analysis BioNanoTechno of University of Bialystok was funded by EU, as a part of the Operational Program Development of Eastern Poland 2007-2013, project: POPW.01.03.00-20-034/09-00 and POPW.01.03.00-20-004/11.

Keywords: N-heterocyclic carbenes, click reaction, magnetic nanoparticles, copper catalysts

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2486 Geochemical Characteristics of Aromatic Hydrocarbons in the Crude Oils from the Chepaizi Area, Junggar Basin, China

Authors: Luofu Liu, Fei Xiao Jr., Fei Xiao

Abstract:

Through the analysis technology of gas chromatography-mass spectrometry (GC-MS), the composition and distribution characteristics of aromatic hydrocarbons in the Chepaizi area of the Junggar Basin were analyzed in detail. Based on that, the biological input, maturity of crude oils and sedimentary environment of the corresponding source rocks were determined and the origin types of crude oils were divided. The results show that there are three types of crude oils in the study area including Type I, Type II and Type III oils. The crude oils from the 1st member of the Neogene Shawan Formation are the Type I oils; the crude oils from the 2nd member of the Neogene Shawan Formation are the Type II oils; the crude oils from the Cretaceous Qingshuihe and Jurassic Badaowan Formations are the Type III oils. For the Type I oils, they show a single model in the late retention time of the chromatogram of total aromatic hydrocarbons. The content of triaromatic steroid series is high, and the content of dibenzofuran is low. Maturity parameters related to alkyl naphthalene, methylphenanthrene and alkyl dibenzothiophene all indicate low maturity for the Type I oils. For the Type II oils, they have also a single model in the early retention time of the chromatogram of total aromatic hydrocarbons. The content of naphthalene and phenanthrene series is high, and the content of dibenzofuran is medium. The content of polycyclic aromatic hydrocarbon representing the terrestrial organic matter is high. The aromatic maturity parameters indicate high maturity for the Type II oils. For the Type III oils, they have a bi-model in the chromatogram of total aromatic hydrocarbons. The contents of naphthalene series, phenanthrene series, and dibenzofuran series are high. The aromatic maturity parameters indicate medium maturity for the Type III oils. The correlation results of triaromatic steroid series fingerprint show that the Type I and Type III oils have similar source and are both from the Permian Wuerhe source rocks. Because of the strong biodegradation and mixing from other source, the Type I oils are very different from the Type III oils in aromatic hydrocarbon characteristics. The Type II oils have the typical characteristics of terrestrial organic matter input under oxidative environment, and are the coal oil mainly generated by the mature Jurassic coal measure source rocks. However, the overprinting effect from the low maturity Cretaceous source rocks changed the original distribution characteristics of aromatic hydrocarbons to some degree.

Keywords: oil source, geochemistry, aromatic hydrocarbons, crude oils, chepaizi area, Junggar Basin

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2485 New Recombinant Netrin-a Protein of Lucilia Sericata Larvae by Bac to Bac Expression Vector System in Sf9 Insect Cell

Authors: Hamzeh Alipour, Masoumeh Bagheri, Abbasali Raz, Javad Dadgar Pakdel, Kourosh Azizi, Aboozar Soltani, Mohammad Djaefar Moemenbellah-Fard

Abstract:

Background: Maggot debridement therapy is an appropriate, effective, and controlled method using sterilized larvae of Luciliasericata (L.sericata) to treat wounds. Netrin-A is an enzyme in the Laminins family which secreted from salivary gland of L.sericata with a central role in neural regeneration and angiogenesis. This study aimed to production of new recombinant Netrin-A protein of Luciliasericata larvae by baculovirus expression vector system (BEVS) in SF9. Material and methods: In the first step, gene structure was subjected to the in silico studies, which were include determination of Antibacterial activity, Prion formation risk, homology modeling, Molecular docking analysis, and Optimization of recombinant protein. In the second step, the Netrin-A gene was cloned and amplified in pTG19 vector. After digestion with BamH1 and EcoR1 restriction enzymes, it was cloned in pFastBac HTA vector. It was then transformed into DH10Bac competent cells, and the recombinant Bacmid was subsequently transfected into insect Sf9 cells. The expressed recombinant Netrin-A was thus purified in the Ni-NTA agarose. This protein evaluation was done using SDS-PAGE and western blot, respectively. Finally, its concentration was calculated with the Bradford assay method. Results: The Bacmid vector structure with Netrin-A was successfully constructed and then expressed as Netrin-A protein in the Sf9 cell lane. The molecular weight of this protein was 52 kDa with 404 amino acids. In the in silico studies, fortunately, we predicted that recombinant LSNetrin-A have Antibacterial activity and without any prion formation risk.This molecule hasa high binding affinity to the Neogenin and a lower affinity to the DCC-specific receptors. Signal peptide located between amino acids 24 and 25. The concentration of Netrin-A recombinant protein was calculated to be 48.8 μg/ml. it was confirmed that the characterized gene in our previous study codes L. sericata Netrin-A enzyme. Conclusions: Successful generation of the recombinant Netrin-A, a secreted protein in L.sericata salivary glands, and because Luciliasericata larvae are used in larval therapy. Therefore, the findings of the present study could be useful to researchers in future studies on wound healing.

Keywords: blowfly, BEVS, gene, immature insect, recombinant protein, Sf9

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2484 Strength & Density of an Autoclaved Aerated Concrete Using Various Air Entraining Agent

Authors: Shashank Gupta, Shiva Garg

Abstract:

The purpose of the present paper is to study the changes in the strength characteristics of autoclaved aerated concrete (AAC) and also the density when different expansion agents are used. The expansion agent so used releases air in the concrete thereby making it lighter by reducing its density. It also increases the workability of the concrete. The various air entraining agents used for this study are hydrogen peroxide, oleic acid, and olive oil. The addition of these agents causes the concrete to rise like cake but it reduces the strength of concrete due to the formation of air voids. The amount of agents chosen for concrete production are 0.5%, 1%, 1.5% by weight of cement.

Keywords: AAC, olive oil, hydrogen peroxide, oleic acid, steam curing

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2483 Computational Modelling of pH-Responsive Nanovalves in Controlled-Release System

Authors: Tomilola J. Ajayi

Abstract:

A category of nanovalves system containing the α-cyclodextrin (α-CD) ring on a stalk tethered to the pores of mesoporous silica nanoparticles (MSN) is theoretically and computationally modelled. This functions to control opening and blocking of the MSN pores for efficient targeted drug release system. Modeling of the nanovalves is based on the interaction between α-CD and the stalk (p-anisidine) in relation to pH variation. Conformational analysis was carried out prior to the formation of the inclusion complex, to find the global minimum of both neutral and protonated stalk. B3LYP/6-311G**(d, p) basis set was employed to attain all theoretically possible conformers of the stalk. Six conformers were taken into considerations, and the dihedral angle (θ) around the reference atom (N17) of the p-anisidine stalk was scanned from 0° to 360° at 5° intervals. The most stable conformer was obtained at a dihedral angle of 85.3° and was fully optimized at B3LYP/6-311G**(d, p) level of theory. The most stable conformer obtained from conformational analysis was used as the starting structure to create the inclusion complexes. 9 complexes were formed by moving the neutral guest into the α-CD cavity along the Z-axis in 1 Å stepwise while keeping the distance between dummy atom and OMe oxygen atom on the stalk restricted. The dummy atom and the carbon atoms on α-CD structure were equally restricted for orientation A (see Scheme 1). The generated structures at each step were optimized with B3LYP/6-311G**(d, p) methods to determine their energy minima. Protonation of the nitrogen atom on the stalk occurs at acidic pH, leading to unsatisfactory host-guest interaction in the nanogate; hence there is dethreading. High required interaction energy and conformational change are theoretically established to drive the release of α-CD at a certain pH. The release was found to occur between pH 5-7 which agreed with reported experimental results. In this study, we applied the theoretical model for the prediction of the experimentally observed pH-responsive nanovalves which enables blocking, and opening of mesoporous silica nanoparticles pores for targeted drug release system. Our results show that two major factors are responsible for the cargo release at acidic pH. The higher interaction energy needed for the complex/nanovalve formation to exist after protonation as well as conformational change upon protonation are driving the release due to slight pH change from 5 to 7.

Keywords: nanovalves, nanogate, mesoporous silica nanoparticles, cargo

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