Search results for: molecular interfacial layer

Authors: Neslihan Demirci, Serdar Durdağı

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Mycobacterium tuberculosis is still a worldwide disease-causing agent that, according to WHO, led to the death of 1.5 million people from tuberculosis (TB) in 2020. The bacteria reside in macrophages located specifically in the lung. There is a known quadruple drug therapy regimen for TB consisting of isoniazid (INH), rifampin (RIF), pyrazinamide (PZA), and ethambutol (EMB). Over the past 60 years, there have been great contributions to treatment options, such as recently approved delamanid (OPC67683) and bedaquiline (TMC207/R207910), targeting mycolic acid and ATP synthesis, respectively. Also, there are natural compounds that can block the tryptophanyl-tRNA synthetase (TrpRS) enzyme, chuangxinmycin, and indolmycin. Yet, already the drug resistance is reported for those agents. In this study, the newly released TrpRS enzyme structure is investigated for potential inhibitor drugs from already synthesized molecules to help the treatment of resistant cases and to propose an alternative drug for the quadruple drug therapy of tuberculosis. Maestro, Schrodinger is used for docking and molecular dynamic simulations. In-house library containing ~8000 compounds among FDA-approved indole-containing compounds, a total of 57 obtained from the ChemBL were used for both ATP and tryptophan binding pocket docking. Best of indole-containing 57 compounds were subjected to hit expansion and compared later with virtual screening workflow (VSW) results. After docking, VSW was done. Glide-XP docking algorithm was chosen. When compared, VSW alone performed better than the hit expansion module. Best scored compounds were kept for ten ns molecular dynamic simulations by Desmond. Further, 100 ns molecular dynamic simulation was performed for elected molecules according to Z-score. The top three MMGBSA-scored compounds were subjected to steered molecular dynamic (SMD) simulations by Gromacs. While SMD simulations are still being conducted, ponesimod (for multiple sclerosis), vilanterol (β₂ adrenoreceptor agonist), and silodosin (for benign prostatic hyperplasia) were found to have a significant affinity for tuberculosis TrpRS, which is the propulsive force for the urge to expand the research with in vitro studies. Interestingly, top-scored ponesimod has been reported to have a side effect that makes the patient prone to upper respiratory tract infections.

Keywords: drug repurposing, molecular dynamics, tryptophanyl-tRNA synthetase, tuberculosis

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Authors: Mahmoud Y. M. Ahmed, Ahmed Konsowa, Mostafa Sami, Ayman Mosallam

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Fukushima nuclear accident (Japan 2011) has drawn attention to the issue of gas leakage from hazardous facilities through building boundaries. The rapidly increasing investments in nuclear stations have made the ability to predict, and prevent, gas leakage a rather crucial issue both environmentally and economically. Leakage monitoring for underground facilities is rather complicated due to the combination of Reinforced Concrete Shear Wall (RCSW) and soil. In the framework of a recent research conducted by the authors, the gas insulation capabilities of RCSW-soil combination have been investigated via a lab-scale experimental work. Despite their accuracy, experimental investigations are expensive, time-consuming, hazardous, and lack for flexibility. Numerically simulating the gas leakage as a fluid flow problem based on Computational Fluid Dynamics (CFD) modeling approach can provide a potential alternative. This novel implementation of CFD approach is the topic of the present paper. The paper discusses the aspects of modeling the gas flow through porous media that resemble the RCSW both isolated and combined with the normal soil. A commercial CFD package is utilized in simulating this fluid flow problem. A fixed RCSW layer thickness is proposed, air is taken as the leaking gas, whereas the soil layer is represented as clean sand with variable properties. The variable sand properties include sand layer thickness, fine fraction ratio, and moisture content. The CFD simulation results almost demonstrate what has been found experimentally. A soil layer attached next to a cracked reinforced concrete section plays a significant role in reducing the gas leakage from that cracked section. This role is found to be strongly dependent on the soil specifications.

Keywords: RCSW, gas leakage, Pressure Decay Method, hazardous underground facilities, CFD

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Authors: Qin Ou, Yanghui Xu, Xintu Wang, Kim Maren Lompe, Gang Liu, Jan Peter Van Der Hoek

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Microplastics (MPs) can undergo the photooxidation process under ultraviolet (UV) exposure, which determines their transformation and fate in environments. The presence of dissolved organic matter (DOM) can interact with MPs and take participate in the photo-degradation of MPs. As an important DOM component, dissolved black carbon (DBC), widely distributed in aquatic environments, can accelerate or inhibit the sunlight-driven photo-transformation of environmental pollutants. However, the role and underlying mechanism of DBC in the photooxidation of MPs are not clear. Herein, the DBC (< 0.45 µm) was extracted from wood biochar and fractionated by molecular weight (i.e., <3 KDa, 3 KDa−30 KDa, 30 KDa−0.45 µm). The effects of DBC chemical composition (i.e., molecular weight and chemical structure) in DBC-mediated photo-transformation of polystyrene (PS) MPs were investigated. The results showed that DBC initially inhibited the photo-degradation of MPs due to light shielding. Under UV exposure for 6−24 h, the presence of 5 mg/L DBC decreased the carbonyl index of MPs compared to the control. This inhibitory effect of DBC was found to decrease with increasing irradiation time. Notably, DBC initially decreased but then increased the hydroxyl index with aging time, suggesting that the role of DBC may shift from inhibition to acceleration. In terms of the different DBC fractions, the results showed that the smallest fraction of DBC (<3 KDa) significantly accelerated the photooxidation of PS MPs since it acted as reactive oxygen species (ROS) generators, especially in promoting the production of ¹O₂ and ³DBC* and •OH. With the increase in molecular weight, the acceleration effect of DBC on the degradation of MPs was decreased due to the increase of light shielding and possible decrease of photosensitization ability. This study thoroughly investigated the critical role of DBC chemical composition in the photooxidation process, which helps to assess the duration of aging and transformation of MPs during long-term weathering in natural waters.

Keywords: microplastics, photo-degradation, dissolved black carbon, molecular weight, photosensitization

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Authors: A. Mostaani, M. P. Pereira, B. F. Rolfe

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The increasing application of Advanced High Strength Steel (AHSS) in the automotive industry to fulfill crash requirements has introduced higher levels of wear in stamping dies and parts. Therefore, understanding wear behaviour in sheet metal forming is of great importance as it can help to reduce the high costs currently associated with tool wear. At the contact between the die and the sheet, the tips of hard tool asperities interact with the softer sheet material. Understanding the deformation that occurs during this interaction is important for our overall understanding of the wear mechanisms. For these reasons, the scratching of a perfectly plastic material by a rigid indenter has been widely examined in the literature; with finite element modelling (FEM) used in recent years to further understand the behaviour. The ‘wear mode diagram’ has been commonly used to classify the deformation regime of the soft work-piece during scratching, into three modes: ploughing, wedge formation, and cutting. This diagram, which is based on 2D slip line theory and upper bound method for perfectly plastic work-piece and rigid indenter, relates different wear modes to attack angle and interfacial strength. This diagram has been the basis for many wear studies and wear models to date. Additionally, it has been concluded that galling is most likely to occur during the wedge formation mode. However, there has been little analysis in the literature of how the material behaviour and deformation conditions associated with metal forming processes influence the wear behaviour. Therefore, the first aim of this work is first to use a commercial FEM package (Abaqus/Explicit) to build a 3D model to capture wear modes during scratching with indenters with different attack angles and different interfacial strengths. The second goal is to utilise the developed model to understand how wear modes might change in the presence of bulk deformation of the work-piece material as a result of the metal forming operation. Finally, the effect of the work-piece material properties, including strain hardening, will be examined to understand how these influence the wear modes and wear behaviour. The results show that both strain hardening and substrate deformation can change the critical attack angle at which the wedge formation regime is activated.

Keywords: finite element, pile-up, scratch test, wear mode

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Authors: Okpala Charles Chikwendu, Ezeanyim Okechukwu Chiedu, Onukwuli Somto Kenneth

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The demand for lightweight and fuel-efficient automobiles has led to the use of fiber-reinforced polymer composites in place of traditional metal parts. Coir, a natural fiber, offers qualities such as low cost, good tensile strength, and biodegradability, making it a potential filler material for automotive components. However, poor interfacial adhesion between coir and polymeric matrices has been a challenge. To address poor interfacial adhesion with polymeric matrices due to their moisture content and method of preparation, the extracted coir was chemically treated using NaOH. To develop a side view mirror encasement by investigating the mechanical effect of fiber percentage composition, fiber length and percentage composition of Epoxy in a coir fiber reinforced composite, polyester was adopted as the resin for the mold, while that of the product is Epoxy. Coir served as the filler material for the product. Specimens with varied compositions of fiber loading (15, 30 and 45) %, length (10, 15, 20, 30 and 45) mm, and (55, 70, 85) % weight of epoxy resin were fabricated using hand lay-up technique, while those specimens were later subjected to mechanical tests (Tensile, Flexural and Impact test). The results of the mechanical test showed that the optimal solution for the input factors is coir at 45%, epoxy at 54.543%, and 45mm coir length, which was used for the development of a vehicle’s side view mirror encasement. The optimal solutions for the response parameters are 49.333 Mpa for tensile strength, flexural for 57.118 Mpa, impact strength for 34.787 KJ/M2, young modulus for 4.788 GPa, stress for 4.534 KN, and 20.483 mm for strain. The models that were developed using Design Expert software revealed that the input factors can achieve the response parameters in the system with 94% desirability. The study showed that coir is quite durable for filler material in an epoxy composite for automobile applications and that fiber loading and length have a significant effect on the mechanical behavior of coir fiber-reinforced epoxy composites. The coir's low density, considerable tensile strength, and bio-degradability contribute to its eco-friendliness and potential for reducing the environmental hazards of synthetic automotive components.

Keywords: coir, composite, coir fiber, coconut husk, polymer, automobile, mechanical test

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Authors: Aibek Kukpayev, Dhawal Shah

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Combustion of sour fuels containing high amount of sulfur leads to the formation of sulfur oxides, which adversely harm the environment and has a negative impact on human health. Considering this, several legislations have been imposed to bring down the sulfur content in fuel to less than 10 ppm. In recent years, novel deep eutectic solvents (DESs) have been developed to achieve deep desulfurization, particularly to extract thiophenic compounds from liquid fuels. These novel DESs, considered as analogous to ionic liquids are green, eco-friendly, inexpensive, and sustainable. We herein, using molecular dynamic simulation, analyze the interactions of metal-based DESs with model oil consisting of thiophenic compounds. The DES used consists of polyethylene glycol (PEG-200) as a hydrogen bond donor, choline chloride (ChCl) or tetrabutyl ammonium chloride (TBAC) as a hydrogen bond acceptor, and cobalt chloride (CoCl₂) as metal salt. In particular, the combination of ChCl: PEG-200:CoCl₂ at a ratio 1:2:1 and the combination of TBAC:PEG-200:CoCl₂ at a ratio 1:2:0.25 were simulated, separately, with model oil consisting of octane and thiophenes at 25ᵒC and 1 bar. The results of molecular dynamics simulations were analyzed in terms of interaction energies between different components. The simulations revealed a stronger interaction between DESs/thiophenes as compared with octane/thiophenes, suggestive of an efficient desulfurization process. In addition, our analysis suggests that the choice of hydrogen bond acceptor strongly influences the efficiency of the desulfurization process. Taken together, the results also show the importance of the metal ion, although present in small amount, in the process, and the role of the polymer in desulfurization of the model fuel.

Keywords: deep eutectic solvents, desulfurization, molecular dynamics simulations, thiophenes

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Authors: Abhishikta Ghosh Roy

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Breast cancer is the most common malignancy among women globally, including India. Human breast cancer results from the genetic and environmental interaction. The present study attempts to understand the molecular heterogeneity of BRCA1 and BRCA2 genes, as well as to understand the association of various lifestyle and reproductive variables for the Breast Cancer risk. The study was conducted amongst 110 patients and 128 controls with total DNA sequencing of flanking and coding regions of BRCA1 BRCA2 genes that revealed ten Single Nucleotide Polymorphisms (SNPs) (6 novels). The controls selected for the study were age, sex and ethnic group matched. After written and informed consent biological samples were collected from the subjects. After detailed molecular analysis, significant (p < 0.005) molecular heterogeneity is revealed in terms of SNPs in BRCA1 (4 Exonic & 1 Intronic) and BRCA2 (2exonic and 3 Intronic) genes. The augmentation study investigated significant (p < 0.05) association with positive family history, early age at menarche, irregular menstrual periods, menopause, prolong contraceptive use, nulliparity, history of abortions, consumption of alcohol and smoking for breast cancer risk. To the best of authors knowledge, this study is the first of its kind, envisaged that the identification of the SNPs and modification of the lifestyle factors might aid to minimize the risk among the Bengalee Hindu females.

Keywords: breast cancer, BRCA, lifestyle, India

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Authors: W. S. Li, S. T. Yang, H. C. Cheng

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The power conversion efficiency (PCE) of the perovskite solar cells has been achieved by inserting vertically-aligned ZnO nanowires (NWs) between the cathode and the active layer and shows better solar cells performance. Perovskite solar cells have drawn significant attention due to the superb efficiency and low-cost fabrication process. In this experiment, ZnO nanowires are used as the electron transport layer (ETL) due to its low temperature process. The main idea of this thesis is utilizing the 3D structures of the hydrothermally-grown ZnO nanowires to increase the junction area to improve the photovoltaic performance of the perovskite solar cells. The infiltration and the surface coverage of the perovskite precursor solution changed as tuning the length of the ZnO nanowires. It is revealed that the devices with ZnO nanowires of 150 nm demonstrated the best PCE of 8.46 % under the AM 1.5G illumination (100 mW/cm2).

Keywords: hydrothermally-grown ZnO nanowires, perovskite solar cells, low temperature process, pinholes

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Authors: Ashish Kumar Agrahari, Amit Kumar

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Paroxysmal nocturnal hemoglobinuria (PNH) is an acquired clonal blood disorder that manifests with hemolytic anemia, thrombosis, and peripheral blood cytopenias. The disease is caused by the deficiency of two glycosylphosphatidylinositols (GPI)-anchored proteins (CD55 and CD59) in the hemopoietic stem cells. The deficiency of GPI-anchored proteins has been associated with the somatic mutations in phosphatidylinositol glycan class A (PIGA). However, the mutations that do not cause PNH is associated with the multiple congenital anomalies-hypotonia-seizures syndrome 2 (MCAHS2). To best of our knowledge, no computational study has been performed to explore the atomistic level impact of PIGA mutations on the structure and dynamics of the protein. In the current work, we are mainly interested to get insights into the molecular mechanism of PIGA mutations. In the initial step, we screened the most pathogenic mutations from the pool of publicly available mutations. Further, to get a better understanding, pathogenic mutations were mapped to the modeled structure and subjected to 50ns molecular dynamics simulation. Our computational study suggests that four mutations are highly vulnerable to altering the structural conformation and stability of the PIGA protein, which illustrates its association with PNH and MCAHS2 phenotype.

Keywords: homology modeling, molecular dynamics simulation, missense mutations PNH, MCAHS2, PIGA

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Authors: Jian-Li Shao

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Using Molecular Dynamic (MD) simulations, we simulated the microjet from the metal surface under decaying shock loading. The microjetting processes under release melting conditions are presented in detail, and some properties on the microjet mass and velocity are revealed. The phased increase of microjet mass with shock pressure is found. For all cases, the ratio of the maximal jetting velocity to the surface velocity approximately keeps a constant for liquid state. In addition, the temperature of the microjet can be always above the melting point. When introducing slow decaying profiles, the microjet mass begins to increase with the decay rate, which is dominated by the deformation of the bubble during pull-back. When the decay rate becomes fast enough, the microspall occurs as expected, meanwhile, the microjet appears to reduce because of the shock energy reduction.

Keywords: microjetting, shock, metal, molecular dynamics

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Authors: David P. Tantua, Abdulkader Helwan

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Biometrics has been recently used for the human identification systems using the biological traits such as the fingerprints and iris scanning. Identification systems based biometrics show great efficiency and accuracy in such human identification applications. However, these types of systems are so far based on some image processing techniques only, which may decrease the efficiency of such applications. Thus, this paper aims to develop a human palmprint identification system using multi-layer perceptron neural network which has the capability to learn using a backpropagation learning algorithms. The developed system uses images obtained from a public database available on the internet (CASIA). The processing system is as follows: image filtering using median filter, image adjustment, image skeletonizing, edge detection using canny operator to extract features, clear unwanted components of the image. The second phase is to feed those processed images into a neural network classifier which will adaptively learn and create a class for each different image. 100 different images are used for training the system. Since this is an identification system, it should be tested with the same images. Therefore, the same 100 images are used for testing it, and any image out of the training set should be unrecognized. The experimental results shows that this developed system has a great accuracy 100% and it can be implemented in real life applications.

Keywords: biometrics, biological traits, multi-layer perceptron neural network, image skeletonizing, edge detection using canny operator

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Authors: Zeineb Seboui, Samar Dabbabi

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In this paper, we study the performance of Cu₂ZnSnS₄ (CZTS) based solar cell. In our knowledge, it is for the first time that the FTO/ZnO:Co/CZTS structure is simulated using the SILVACO-Atlas 2D simulation. Cu₂ZnSnS₄ (CZTS), ZnO:Co and FTO (SnO₂:F) layers have been deposited on glass substrates by the spray pyrolysis technique. The extracted physical properties, such as thickness and optical parameters of CZTS layer, are considered to create a new input data of CZTS based solar cell. The optimization of CZTS electron affinity and thickness is performed to have the best FTO/ZnO: Co/CZTS efficiency. The use of CZTS absorber layer with 3.99 eV electron affinity and 3.2 µm in thickness leads to the higher efficiency of 16.86 %, which is very important in the development of new technologies and new solar cell devices.

Keywords: CZTS solar cell, characterization, electron affinity, thickness, SILVACO-atlas 2D simulation

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Authors: Abisuga Oluwayemisi Adebola, Kerri Akiwowo, Deon de Beer, Kobus Van Der Walt

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The convergence of additive manufacturing (AM) and traditional textile dyeing techniques has initiated innovative possibilities for improving the visual application and customization potential of 3D-printed polymer objects. Textile dyeing techniques have progressed to transform fabrics with vibrant colours and complex patterns over centuries. The layer-by-layer deposition characteristic of AM necessitates adaptations in dye application methods to ensure even colour penetration across complex surfaces. Compatibility between dye formulations and polymer matrices influences colour uptake and stability, demanding careful selection and testing of dyes for optimal results. This study investigates the development interaction between these areas, revealing the challenges and opportunities of applying textile dyeing methods to colour 3D-printed polymer materials. The method explores three innovative approaches to colour the 3D-printed polymer object: (a) Additive Manufacturing of a Prototype, (b) the traditional dyebath method, and (c) the contemporary digital sublimation technique. The results show that the layer lines inherent to AM interact with dyes differently and affect the visual outcome compared to traditional textile fibers. Skillful manipulation of textile dyeing methods and dye type used for this research reduced the appearance of these lines to achieve consistency and desirable colour outcomes. In conclusion, integrating textile dyeing techniques into colouring 3D-printed polymer materials connects historical craftsmanship with innovative manufacturing. Overcoming challenges of colour distribution, compatibility, and layer line management requires a holistic approach that blends the technical consistency of AM with the artistic sensitivity of textile dyeing. Hence, applying textile dyeing methods to 3D-printed polymers opens new dimensions of aesthetic and functional possibilities.

Keywords: polymer, 3D-printing, sublimation, textile, dyeing, additive manufacturing

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Authors: Temesgen Geremew

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ZnS/glass and CdS/glass single layers and ZnS/CdS and CdS/ZnS heterojunction thin films were deposited by the chemical bath deposition method using zinc acetate and cadmium acetate as the metal ion sources and thioacetamide as a nonmetallic ion source in acidic medium. Na2EDTA was used as a complexing agent to control the free cation concentration. +e single layer and heterojunction thin films were characterized with X-ray diffraction (XRD), a scanning electron microscope (SEM), energy dispersive X-ray (EDX), and a UV-VIS spectrometer. +e XRD patterns of the CdS/glass thin film deposited on the soda lime glass substrate crystalized in the cubic structure with a single peak along the (111) plane. +e ZnS/CdS heterojunction and ZnS/glass single layer thin films were crystalized in the hexagonal ZnS structure. +e CdS/ZnS heterojunction thin film is nearly amorphous.The optical analysis results confirmed single band gap values of 2.75 eV and 2.5 eV for ZnS/CdS and CdS/ZnS heterojunction thin films, respectively. +e CdS/glass and CdS/ZnS thin films have more imaginary dielectric components than the real part. The optical conductivity of the single layer and heterojunction films is in the order of 1015 1/s. +e optical study also confirmed refractive index values between 2 and 2.7 for ZnS/glass, ZnS/CdS, and CdS/ZnS thin films for incident photon energies between 1.2 eV and 3.8 eV. +e surface morphology studies revealed compacted spherical grains covering the substrate surfaces with few cracks on ZnS/glass, ZnS/CdS, and CdS/glass and voids on CdS/ZnS thin films. +e EDX result confirmed nearly 1 :1 metallic to nonmetallic ion ratio in the single-layered thin films and the dominance of Zn ion over Cd ion in both ZnS/CdS and CdS/ZnS heterojunction thin films.

Keywords: SERS, sensor, Hg2+, water detection, polythiophene

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Authors: Djamel–Eddine Yassine Boutiba

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In this present memory, we present the various impacts deflectometer leading to the sizing by strengthening of existing roadways. It reminds that the road network in Algeria plays a major role with regard to drainage in major strategic areas and especially in the fringe northern Algeria. Heavy traffic passing through the northern fringe (between 25% and 30% heavy vehicles) causes substantial degradations at both the surface layer and base layer. The work on site by means within the laboratory CTTP such as deflectographe Lacroix, allowed us to record a large number of deflection localized bending on RN19A (Carrefour CW73-Ain- Merane), whose analysis of the results led us to opt for a building throughout the band's project . By the recorder against HWD (Heavy Weight déflectometer) allowed us to learn about the behavior of the pavement on the banks. In addition, the Software Alize III has been essential in the verification of the increase in the thickness dimensioned.

Keywords: capacity, deflection, deflectograph lacroix, degradation, hwd

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Authors: Abdela Bulbula

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Background: Marek’s disease virus is a devastating infection, causing high morbidity and mortality in chickens in Ethiopia. Methods: The current study was conducted from March to November, 2021 with the general objective of performing antemortem and postmortem, isolation, and molecular detection of Marek’s disease virus from outbreak cases in southwestern Ethiopia. Accordingly, based on outbreak information reported from the study sites namely, Bedelle, Yayo, and Bonga towns in southwestern Ethiopia, 50 sick chickens were sampled. The backyard and intensive farming systems of chickens were included in the sampling and priorities were given for chickens that showed clinical signs that are characteristics of Marek’s disease. Results: By clinical examinations, paralysis of legs and wings, gray eye, loss of weight, difficulty in breathing, and depression were recorded on all chickens sampled for this study and death of diseased chickens was observed. In addition, enlargement of the spleen and gross lesions of the liver and heart were recorded during postmortem examination. The death of infected chickens was observed in both vaccinated and non-vaccinated flocks. Out of 50 pooled feather follicle samples, Marek’s disease virus was isolated from 14/50 (28%) by cell culture method and out of six tissue samples, the virus was isolated from 5/6(83.30%). By Real time polymerization chain reaction technique, which was targeted to detect the Meq gene, Marek’s disease virus was detected from 18/50 feather follicles which accounts for 36% of sampled chickens. Conclusion: In general, the current study showed that the circulating Marek’s disease virus in southwestern Ethiopia was caused by the oncogenic Gallid herpesvirus-2 (Serotype-1). Further research on molecular characterization of revolving virus in current and other regions is recommended for effective control of the disease through vaccination.

Keywords: Ethioi, Marek's disease, isolation, molecular

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Authors: Pradeep Kumar Singh Chauhan, Gayatri Devi, Zamir Ahmad, Komal Chauhan, Abha Mittal

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The application of geophysical methods to study the subsurface profile for site investigation is becoming popular globally. These methods are non-destructive and provide the image of subsurface at shallow depths. Seismic refraction method is one of the most common and efficient method being used for civil engineering site investigations particularly for knowing the seismic velocity of the subsurface layers. Resistivity imaging technique is a geo-electrical method used to image the subsurface, water bearing zone, bedrock and layer thickness. Integrated approach combining seismic refraction and 2-D resistivity imaging will provide a better and reliable picture of the subsurface. These are economical and less time-consuming field survey which provide high resolution image of the subsurface. Geophysical surveys carried out in this study include seismic refraction and 2D resistivity imaging method for delineation of sub-surface strata in different parts of Srinagar, Garhwal Himalaya, India. The aim of this survey was to map the shallow subsurface in terms of geological and geophysical properties mainly P-wave velocity, resistivity, layer thickness, and lithology of the area. Both sides of the river, Alaknanda which flows through the centre of the city, have been covered by taking two profiles on each side using both methods. Seismic and electrical surveys were carried out at the same locations to complement the results of each other. The seismic refraction survey was carried out using ABEM TeraLoc 24 channel Seismograph and 2D resistivity imaging was performed using ABEM Terrameter LS equipment. The results show three distinct layers on both sides of the river up to the depth of 20 m. The subsurface is divided into three distinct layers namely, alluvium extending up to, 3 m depth, conglomerate zone lying between the depth of 3 m to 15 m, and compacted pebbles and cobbles beyond 15 m. P-wave velocity in top layer is found in the range of 400 – 600 m/s, in second layer it varies from 700 – 1100 m/s and in the third layer it is 1500 – 3300 m/s. The resistivity results also show similar pattern and were in good agreement with seismic refraction results. The results obtained in this study were validated with an available exposed river scar at one site. The study established the efficacy of geophysical methods for subsurface investigations.

Keywords: 2D resistivity imaging, P-wave velocity, seismic refraction survey, subsurface

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Authors: S. Roy, R. Rekha, K. Sriram, G. Subhadra, R. Johana

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Cardiovascular disease remains a leading cause of death in most industrialized countries. Many chemical drugs are available in the market which targets different receptor proteins related to cardiovascular diseases. Of late the traditional herbal drugs are safer when compared to chemical drugs because of its side effects. However, many herbal remedies used in treating cardiovascular diseases have not undergone scientific assessment to prove its pharmacological activities. There are many natural compounds, nature derived and Natural product mimic compounds are available which are in the market as approved drug. In the most of the cases drug activity at the molecular level are not known. Here we have categorized those compounds with our experimental compounds in different classes based on the structural similarity and physicochemical properties, using a tool, Chemmine and has attempted to understand the mechanism of the action of a experimental compound, which are clustered with Simvastatin, Lovastatin, Mevastatin and Pravastatin. Target protein molecule for Simvastatin, Lovastatin, Mevastatin and Pravastatin is HMG-CoA reductase, so we concluded that the experimental compound may be able to bind to the same target. Molecular docking and atomic interaction studies with simvastatin and our experimental compound were compared. A pharmacophore modeling was done based on the experimental compound and HMG-CoA reductase inhibitor.

Keywords: molecular docking, physicochemical properties, pharmacophore modeling structural similarity, pravastatin

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Authors: Mehran Fadaeinasab, Alireza Basiri, Yalda Kia, Hamed Karimian, Hapipah Mohd Ali, Vikneswaran Murugaiyah

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Two new, rauvolfine C and 3- methyl-10,11-dimethoxyl-6- methoxycarbonyl- β- carboline, along with five known indole alkaloids, macusine B, vinorine, undulifoline, isoresrpiline and rescinnamine were isolated from the bark of Rauvolfia reflexa. All the compounds showed good to moderate cholinesterase inhibitory activity with IC50 values in the range of 8.06 to 73.23 πM, except rauvolfine C that was inactive against acetylcholinesterase (AChE). Rescinnamine, a dual inhibitor was found to be the most potent inhibitor among the isolated alkaloids against both AChE and butyrylcholinesterase (BChE). Molecular docking revealed that rescinnamine interacted differently on AChE and BChE, by means of hydrophobic interactions and hydrogen bonding.

Keywords: Rauvolfia reflexa, indole alkaloids, acetylcholinesterase, butyrylcholinesterase, molecular docking

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Authors: K. Kaouther, D. Hafedh, A. Ben Cheikh Larbi

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Various structures and compositions thin films were deposited on 100C6 (AISI 52100) steel substrate by PVD magnetron sputtering system. The morphological proprieties were evaluated using an atomic force microscopy (AFM). Vickers microindentation tests were performed with a Shimadzu HMV-2000 hardness testing machine. Hardness measurement was carried out using Jonsson and Hogmark model. The results show that the coatings topography was dominated by domes and craters. Mechanical behavior and failure modes under microindentation were depending of coatings structure and composition. TiAlN multilayer showed exception in the microindentation resistance compared to TiN single layer and TiAlN/TiAlN nanolayer. Piled structure provides an increase of failure resistance and a decrease in cracks propagation.

Keywords: PVD thin films, multilayer, microindentation, cracking, damage mechanisms

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Authors: I. Kerti, G. Sezen, S. Daglilar

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This present work is focused on studying to improve low wetting behaviour between liquid metal and ceramic particles. Ceramic particles like SiC and B4C have attracted great attention because of their usability as reinforcement for composite materials. However, poor wettability of particles is one of the major drawbacks of metal matrix composite production. Various methods have been studied to enhance the wetting properties between ceramic materials and metal substrates during ceramic reinforced metal matrix composites. Among these methods, autocatalytic nickel deposition is a unique process for the enhancement of the surface properties of ceramic particles. In fact, it is difficult to obtain continuous and uniform metallic coating on ceramic powders. In this study deposition of nickel boron layer on ceramic particles via autocatalytic plating in borohydride baths were investigated. Firstly, powders with different particle sizes were sensitized and activated respectively in order to ensure catalytic properties. Following the pre-treatment operations, particles were transferred into the coating bath containing nickel sulphate or nickel chloride as the Ni2+ source. The results show that a better bonding and uniform coating layer were obtained for Ni-B coatings with the Ni2+ source of NiCl2.6H2O as compared to NiSO4.6H2O. With the progress of the time, both particle surfaces are completely covered by a continuous and thin nickel boron layer. The surface morphology of the coatings that were analysed using scanning electron microscopy (SEM) show that SiC and B4C particles both distributed and different thickness of Ni-B nanolayers have been successfully coated onto the particles. The particles were mounted into a polimeric resin and polished in order to observe the thickness and the continuity of the coating layer. The composition of the coating layers were also evaluated by EDS analyses. The SEM morphologies and the EDS results of the coatings at different reaction times were adopted for detailed discussion of the Ni-B electroless plating mechanism.

Keywords: boron carbide, electroless coating, nickel boron deposition, silicon carbide

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Authors: Seungho Shin, Keunwoo Choi, Ali Akbar, Sukkee Um

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In this study, the nanoscale transport properties and catalyst utilization of vertically aligned carbon nanotube (VACNT) catalyst layers are computationally predicted by the three-dimensional lattice Boltzmann simulation based on the quasi-random nanostructural model in pursuance of fuel cell catalyst performance improvement. A series of catalyst layers are randomly generated with statistical significance at the 95% confidence level to reflect the heterogeneity of the catalyst layer nanostructures. The nanoscale gas transport phenomena inside the catalyst layers are simulated by the D3Q19 (i.e., three-dimensional, 19 velocities) lattice Boltzmann method, and the corresponding mass transport characteristics are mathematically modeled in terms of structural properties. Considering the nanoscale reactant transport phenomena, a transport-based effective catalyst utilization factor is defined and statistically analyzed to determine the structure-transport influence on catalyst utilization. The tortuosity of the reactant mass transport path of VACNT catalyst layers is directly calculated from the streaklines. Subsequently, the corresponding effective mass diffusion coefficient is statistically predicted by applying the pre-estimated tortuosity factors to the Knudsen diffusion coefficient in the VACNT catalyst layers. The statistical estimation results clearly indicate that the morphological structures of VACNT catalyst layers reduce the tortuosity of reactant mass transport path when compared to conventional catalyst layer and significantly improve consequential effective mass diffusion coefficient of VACNT catalyst layer. Furthermore, catalyst utilization of the VACNT catalyst layer is substantially improved by enhanced mass diffusion and electric current paths despite the relatively poor interconnections of the ion transport paths.

Keywords: Lattice Boltzmann method, nano transport phenomena, polymer electrolyte fuel cells, vertically aligned carbon nanotube

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Authors: Marc Sango, Olimpia Hoinaru, Christophe Gransart, Laurence Duchien

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Ontologies offer a means for representing and sharing information in many domains, particularly in complex domains. For example, it can be used for representing and sharing information of System Requirement Specification (SRS) of complex systems like the SRS of ERTMS/ETCS written in natural language. Since this system is a real-time and critical system, generic ontologies, such as OWL and generic ERTMS ontologies provide minimal support for modeling temporal information omnipresent in these SRS documents. To support the modeling of temporal information, one of the challenges is to enable representation of dynamic features evolving in time within a generic ontology with a minimal redesign of it. The separation of temporal information from other information can help to predict system runtime operation and to properly design and implement them. In addition, it is helpful to provide a reasoning and querying techniques to reason and query temporal information represented in the ontology in order to detect potential temporal inconsistencies. Indeed, a user operation, such as adding a new constraint on existing planning constraints can cause temporal inconsistencies, which can lead to system failures. To address this challenge, we propose a lightweight 3-layer temporal Quality of Service (QoS) ontology for representing, reasoning and querying over temporal and non-temporal information in a complex domain ontology. Representing QoS entities in separated layers can clarify the distinction between the non QoS entities and the QoS entities in an ontology. The upper generic layer of the proposed ontology provides an intuitive knowledge of domain components, specially ERTMS/ETCS components. The separation of the intermediate QoS layer from the lower QoS layer allows us to focus on specific QoS Characteristics, such as temporal or integrity characteristics. In this paper, we focus on temporal information that can be used to predict system runtime operation. To evaluate our approach, an example of the proposed domain ontology for handover operation, as well as a reasoning rule over temporal relations in this domain-specific ontology, are given.

Keywords: system requirement specification, ERTMS/ETCS, temporal ontologies, domain ontologies

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Authors: Min-Hao Wang, Shih-Chih Chen

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Recently, the merits such as simple structure, low power consumption, and compatibility with complementary metal oxide semiconductor (CMOS) process give an advantage of resistive random access memory (RRAM) as a promising candidate for the next generation memory， hafnium dioxide (HfO2) has been widely studied as an oxide layer material, but the use of copper (Cu) as both top and bottom electrodes has rarely been studied. In this study, radio frequency sputtering was used to deposit the intermediate layer HfO₂, and electron beam evaporation was used. For the upper and lower electrodes (cu), using different AR: O ratios, we found that the control of the metal filament will make the filament widely distributed, causing the current to rise to the limit current during Reset. However, if the flow ratio is controlled well, the ON/OFF ratio can reach 104, and the set voltage is controlled below 3v.

Keywords: RRAM, metal filament, HfO₂, Cu electrode

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Authors: Ruswanto Ruswanto, Richa Mardianingrum, Tita Nofianti, Nur Rahayuningsih

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Tuberculosis (TB) is a chronic disease as a result of Mycobacterium tuberculosis. It can affect all age groups, and hence, is a global health problem that causes the death of millions of people every year. One of the drugs used in tuberculosis treatment is isonicotinohydrazide. In this study, N'-benzoylisonicotinohydrazide derivative compounds (a-l) were prepared using acylation reactions between isonicotinohydrazide and benzoyl chloride derivatives, through the reflux method. Molecular docking studies suggested that all of the compounds had better interaction with Mycobacterium tuberculosis enoyl-acyl carrier protein reductase (InhA) than isonicotinohydrazide. It can be concluded that N'-benzoylisonicotinohydrazide derivatives (a-l) could be used as anti-tuberculosis candidates. From the docking results revealed that all of the compounds interact well with InhA, with compound g (N'-(3-nitrobenzoyl)isonicotinohydrazide) exhibiting the best interaction.

Keywords: anti-tuberculosis , docking, InhA, N'-benzoylisonicotinohydrazide, synthesis

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Authors: Motahar Reza, Rajni Chahal, Neha Sharma

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This article addresses the boundary layer flow and heat transfer of Casson fluid over a nonlinearly permeable stretching surface with chemical reaction in the presence of variable magnetic field. The effect of thermal radiation is considered to control the rate of heat transfer at the surface. Using similarity transformations, the governing partial differential equations of this problem are reduced into a set of non-linear ordinary differential equations which are solved by finite difference method. It is observed that the velocity at fixed point decreases with increasing the nonlinear stretching parameter but the temperature increases with nonlinear stretching parameter.

Keywords: boundary layer flow, nonlinear stretching, Casson fluid, heat transfer, radiation

Procedia PDF Downloads 399

Authors: G. Sarojamma, K. Vendabai

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An analysis is carried out to investigate the effect of magnetic field and heat source on the steady boundary layer flow and heat transfer of a Casson nanofluid over a vertical cylinder stretching exponentially along its radial direction. Using a similarity transformation, the governing mathematical equations, with the boundary conditions are reduced to a system of coupled, non –linear ordinary differential equations. The resulting system is solved numerically by the fourth order Runge – Kutta scheme with shooting technique. The influence of various physical parameters such as Reynolds number, Prandtl number, magnetic field, Brownian motion parameter, thermophoresis parameter, Lewis number and the natural convection parameter are presented graphically and discussed for non – dimensional velocity, temperature and nanoparticle volume fraction. Numerical data for the skin – friction coefficient, local Nusselt number and the local Sherwood number have been tabulated for various parametric conditions. It is found that the local Nusselt number is a decreasing function of Brownian motion parameter Nb and the thermophoresis parameter Nt.

Keywords: casson nanofluid, boundary layer flow, internal heat generation/absorption, exponentially stretching cylinder, heat transfer, brownian motion, thermophoresis

Procedia PDF Downloads 389

Authors: Ilkham Gafurovich Atabaev, Khimmatali Nomozovich Juraev

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The activation energy of conductivity in p-i-n SiC structures fabricated by doping with Aluminum using the new low-temperature diffusion method is investigated. In this method, diffusion is stimulated by the flux of carbon and silicon vacancies created by surface oxidation. The activation energy of conductivity in the p - layer is 0.25 eV and it is close to the ionization energy of Aluminum in 4H-SiC from 0.21 to 0.27 eV for the hexagonal and cubic positions of aluminum in the silicon sublattice for weakly doped crystals. The conductivity of the i-layer (measured in the reverse biased diode) shows 2 activation energies: 0.02 eV and 0.62 eV. Apparently, the 0.62 eV level is a deep trap level and it is a complex of Aluminum with a vacancy. According to the published data, an analogous level system (with activation energies of 0.05, 0.07, 0.09 and 0.67 eV) was observed in the ion Aluminum doped 4H-SiC samples.

Keywords: activation energy, aluminum, low temperature diffusion, SiC

Procedia PDF Downloads 279

Authors: C. F. Alegretti, F. R. Cunha, R. G. Gontijo

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This work investigates the effects of an applied magnetic field on the geometry-driven boundary layer detachment flow of a ferrofluid over a sudden expansion. Both constitutive equation and global magnetization equation for a ferrofluid are considered. Therefore, the proposed formulation consists in a coupled magnetic-hydrodynamic problem. Computational simulations are carried out in order to explore, not only the viability to control flow instabilities, but also to evaluate the consistency of theoretical aspects. The unidirectional sudden expansion in a ferrofluid flow is investigated numerically under the perspective of Ferrohydrodynamics in a two-dimensional domain using a Finite Differences Method. The boundary layer detachment induced by the sudden expansion results in a recirculating zone, which has been extensively studied in non-magnetic hydrodynamic problems for a wide range of Reynolds numbers. Similar investigations can be found in literature regarding the sudden expansion under the magnetohydrodynamics framework, but none considering a colloidal suspension of magnetic particles out of the superparamagnetic regime. The vorticity-stream function formulation is implemented and results in a clear coupling between the flow vorticity and its magnetization field. Our simulations indicate a systematic decay on the length of the recirculation zone as increasing physical parameters of the flow, such as the intensity of the applied field and the volume fraction of particles. The results all are discussed from a physical point of view in terms of the dynamical non-dimensional parameters. We argue that the decrease/reduction in the recirculation region of the flow is a direct consequence of the magnetic torque balancing the action of the torque produced by viscous and inertial forces of the flow. For the limit of small Reynolds and magnetic Reynolds parameters, the diffusion of vorticity balances the diffusion of the magnetic torque on the flow. These mechanics control the growth of the recirculation region.

Keywords: boundary layer detachment, ferrofluid, ferrohydrodynamics, magnetization, sudden expansion

Procedia PDF Downloads 203

Authors: Deva Kanta Phukan

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An investigation is made to carry out to study the thermal-diffusion and diffusion thermo-effects in hydro-magnetic unsteady flow by a mixed convection boundary layer past an impermeable vertical stretching sheet embedded in a conducting fluid-saturated porous medium in the presence of a chemical reaction effect. The velocity of stretching surface, the surface temperature and the concentration are assumed to vary linearly with the distance along the surface. The governing partial differential equations are transformed in to self similar unsteady equations using similarity transformations and solved numerically by the Runge kutta fourth order scheme in association with the shooting method for the whole transient domain from the initial state to the final steady state flow. Numerical results for the velocity, temperature, the concentration, the skin friction , and the Nusselt and Sherwood numbers are shown graphically for various flow parameters. The results reveal that there is a smooth transition of flow from unsteady state to the final steady state. A special case of our results is in good agreement with an earlier published work.

Keywords: heat and mass transfer, boundary layer flow, porous media, magnetic field, Soret number, Dufour’s number

Procedia PDF Downloads 445