Search results for: interface formation

Authors: Jin-Sup Kim, Se-Hwan Choi, Jae-Young Lee

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A 8-bit CMOS capacitor array is designed for using in electrically steerable passive array radiator (ESPAR). The proposed capacitor array shows the fast response time in rising and falling characteristics. Compared to other works in silicon-on-insulator (SOI) or silicon-on-sapphire (SOS) technologies, it shows a comparable tuning range and switching time with low power consumption. Using the 0.18um CMOS, the capacitor array features a tuning range of 1.5 to 12.9 pF at 2.4GHz. Including the 2X4 decoder for control interface, the Chip size is 350um X 145um. Current consumption is about 80 nA at 1.8 V operation.

Keywords: CMOS capacitor array, ESPAR, SOI, SOS, switching time

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Authors: Shengjun Zhang, Xu Cheng, Feng Shen

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The passive containment cooling system (PCCS) is widely used in the advanced nuclear reactor in case of the loss of coolant accident (LOCA) and the main steam line break accident (MSLB). The internal heat exchanger is one of the most important equipment in the PCCS and its heat transfer characteristic determines the performance of the system. In this investigation, a theoretical model is presented for predicting the heat and mass transfer which accompanies condensation. The conduction through the liquid condensate is considered and the interface temperature is defined by iteration. The parameter in the correlation to describe the suction effect should be further determined through experimental data.

Keywords: non-condensable gas, condensation, heat transfer coefficient, heat and mass transfer analogy

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Authors: Emmanuel Nikiema

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This paper examines article incorporation in Mauritian Creole, a French Lexifier Creole which exhibits three forms of article incorporation as illustrated in (1-3). While various analyses of article incorporation have been proposed in the literature, fewer studies have explored the motivation of this widespread phenomenon in Mauritian Creole (MC) as opposed to other French Lexifier Creoles spoken in the Caribbean. For example, Mauritian Creole exhibits 4 times more CV incorporation than Haitian Creole, and 40 times more than Reunion Creole. (1) Consonantal type (C): loraz ‘thunder storm’, lete ‘summer’, zwazo ‘bird’, nide ‘idea’. (2) Syllabic type (CV): lapo ‘skin’, liku ‘neck’, ledo ‘back’, leker ‘heart’, diber ‘butter’. (3) Bi-consonantal (CVC): delo ‘water’, dizef ‘egg’, lizye ‘eye’, dilwil ‘oil’. The goal of this study is twofold: 1) uncover the rules governing the three types of article incorporation in MC, and 2) account for its remarkable occurrence in MC as opposed to its quasi-absence in Reunion Creole. We have collected a corpus of over 700 cases and organized it into three categories (C; CV and CVC). For example, there are 471 examples of CV incorporation in MC against 112 in Haitian Creole and only 12 in Reunion Creole. Two questions can be raised: 1) what is the motivation and distribution of the three types of incorporation in MC, and 2) how can one account for the high volume of incorporation in MC as opposed to its quasi-absence in Reunion Creole? We suggest that article incorporation in MC is related to the structure of nouns in Bantou languages. While previous authors have largely used population settlement data in the colonies during the Creole formation period to justify their analyses, we propose an account based on the syntactic structure of Bantou nouns. This analysis will shed light on the contribution of African languages to the formation of MC, and on to why MC has exhibited more article incorporation cases than any other French Lexifier Creole.

Keywords: article incorporation, creole languages, description, phonology

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Authors: Nabil Al-Zaqri

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Semiconductor photocatalysts with surface defects display incredible light absorption bandwidth, and these defects function as highly active sites for oxidation processes by interacting with the surface band structure. Accordingly, engineering the photocatalyst with surface oxygen vacancies will enhance the semiconductor nanostructure's photocatalytic efficiency. Herein, a CeO2₋ₓ nanostructure is designed under the influence of low-frequency ultrasonic waves to create surface oxygen vacancies. This approach enhances the photocatalytic efficiency compared to many heterostructures while keeping the intrinsiccrystal structure intact. Ultrasonic waves induce the acoustic cavitation effect leading to the dissemination of active elements on the surface, which results in vacancy formation in conjunction with larger surface area and smaller particle size. The structural analysis of CeO₂₋ₓ revealed higher crystallinity, as well as morphological optimization, and the presence of oxygen vacancies is verified through Raman, X-rayphotoelectron spectroscopy, temperature-programmed reduction, photoluminescence, and electron spinresonance analyses. Oxygen vacancies accelerate the redox cycle between Ce₄+ and Ce₃+ by prolongingphotogenerated charge recombination. The ultrasound-treated pristine CeO₂ sample achieved excellenthydrogen production showing a quantum efficiency of 1.125% and efficient organic degradation. Ourpromising findings demonstrated that ultrasonic treatment causes the formation of surface oxygenvacancies and improves photocatalytic hydrogen evolution and pollution degradation. Conclusion: Defect engineering of the ceria nanoparticles with oxygen vacancies was achieved for the first time using low-frequency ultrasound treatment. The U-CeO₂₋ₓsample showed high crystallinity, and morphological changes were observed. Due to the acoustic cavitation effect, a larger surface area and small particle size were observed. The ultrasound treatment causes particle aggregation and surface defects leading to oxygen vacancy formation. The XPS, Raman spectroscopy, PL spectroscopy, and ESR results confirm the presence of oxygen vacancies. The ultrasound-treated sample was also examined for pollutant degradation, where 1O₂was found to be the major active species. Hence, the ultrasound treatment influences efficient photocatalysts for superior hydrogen evolution and an excellent photocatalytic degradation of contaminants. The prepared nanostructure showed excellent stability and recyclability. This work could pave the way for a unique post-synthesis strategy intended for efficient photocatalytic nanostructures.

Keywords: surface defect, CeO₂₋ₓ, photocatalytic, water treatment, H₂ production

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Authors: Omyma Alosaimi, Asma Alsumait

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The website developer and designer should follow usability guidelines to provide a user-friendly interface. Many guidelines and heuristics have been developed by previous studies to help both the developer and designer in this task, but E-government websites are special cases that require specialized guidelines. This paper introduces a set of eighteen guidelines for evaluating the usability of e-government websites in general and Arabic e-government websites specifically, along with a check list of how to apply them. The validity and effectiveness of these guidelines were evaluated against a variety of user characteristics. The results indicated that the proposed set of guidelines can be used to identify qualitative similarities and differences with user testing and that the new set is best suited for evaluating general and e-governmental usability.

Keywords: e-government, human computer interaction, usability evaluation, usability guidelines

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Authors: Elizabeth O. Odewale, Sachithra T. Wanasinghe, Aaron S. Rury

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Cavity polaritons form when molecular excitons strongly couple to photons in carefully constructed optical cavities. These polaritons, which are hybrid light-matter states possessing a unique combination of photonic and excitonic properties, present the opportunity to manipulate the properties of various semiconductor materials. The systematic manipulation of materials through polariton formation could potentially improve the functionalities of many optoelectronic devices such as lasers, light-emitting diodes, photon-based quantum computers, and solar cells. However, the prospects of leveraging polariton formation for novel devices and device operation depend on more complete connections between the properties of molecular chromophores, and the hybrid light-matter states they form, which remains an outstanding scientific goal. Specifically, for most optoelectronic applications, it is paramount to understand how polariton formation affects the spectra of light absorbed by molecules coupled strongly to cavity photons. An essential feature of a polariton state is its dispersive energy, which occurs due to the enhanced spatial delocalization of the polaritons relative to bare molecules. To leverage the spatial delocalization of cavity polaritons, angle-resolved photoluminescence excitation spectroscopy was employed in characterizing light emission from the polaritonic states. Using lasers of appropriate energies, the polariton branches were resonantly excited to understand how molecular light absorption changes under different strong light-matter coupling conditions. Since an excited state has a finite lifetime, the photon absorbed by the polariton decays non-radiatively into lower-lying molecular states, from which radiative relaxation to the ground state occurs. The resulting fluorescence is collected across several angles of excitation incidence. By modeling the behavior of the light emission observed from the lower-lying molecular state and combining this result with the output of angle-resolved transmission measurements, inferences are drawn about how the behavior of molecules changes when they form polaritons. These results show how the intrinsic properties of molecules, such as the excitonic lifetime, affect the rate at which the polaritonic states relax. While it is true that the lifetime of the photon mediates the rate of relaxation in a cavity, the results from this study provide evidence that the lifetime of the molecular exciton also limits the rate of polariton relaxation.

Keywords: flourescece, molecules in cavityies, optical cavity, photoluminescence excitation, spectroscopy, strong coupling

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Authors: Erifyli Tsagkari, Stephanie Connelly, Zhaowei Liu, Andrew McBride, William Sloan

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Biofilms play an essential role in treating water in biofiltration systems. The biofilm morphology and function are inextricably linked to the hydrodynamics of flow through a filter, and yet engineers rarely explicitly engineer this interaction. We develop a system that links computer simulation and 3-D printing to optimize and rapidly prototype filter media to optimize biofilm function with the hypothesis that biofilm function is intimately linked to the flow passing through the filter. A computational model that numerically solves the incompressible time-dependent Navier Stokes equations coupled to a model for biofilm growth and function is developed. The model is imbedded in an optimization algorithm that allows the model domain to adapt until criteria on biofilm functioning are met. This is applied to optimize the shape of filter media in a simple flow channel to promote biofilm formation. The computer code links directly to a 3-D printer, and this allows us to prototype the design rapidly. Its validity is tested in flow visualization experiments and by microscopy. As proof of concept, the code was constrained to explore a small range of potential filter media, where the medium acts as an obstacle in the flow that sheds a von Karman vortex street that was found to enhance the deposition of bacteria on surfaces downstream. The flow visualization and microscopy in the 3-D printed realization of the flow channel validated the predictions of the model and hence its potential as a design tool. Overall, it is shown that the combination of our computational model and the 3-D printing can be effectively used as a design tool to prototype filter media to optimize biofilm formation.

Keywords: biofilm, biofilter, computational model, von karman vortices, 3-D printing.

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Authors: B. Nabil, O. Zahir, R. Abdelaziz

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We present the results of electrical characterizations current-voltage and capacity-voltage implementation of a method of making a Schottky diode on bulk gallium nitride doped n. We made temporary Schottky contact of Mercury (Hg) and an ohmic contact of silver (Ag), the electrical characterizations current-voltage (I-V) and capacitance-voltage (C-V) allows us to determine the difference parameters of our structure (Hg /n-GaN) as the barrier height (ΦB), the ideality factor (n), the series resistor (Rs), the voltage distribution (Vd), the doping of the substrate (Nd) and density of interface states (Nss).

Keywords: Bulk Gallium nitride, electrical characterization, Schottky diode, series resistance, substrate doping

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Authors: M. Ertas, A. C. Onel, G. Ekinci, B. Toydemir, S. Durdu, M. Usta, L. Colakerol Arslan

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To develop AZ91D magnesium alloys with improved properties, we have applied TiN and VN/TiN multilayer coatings using DC magnetron sputter technique. Coating structure, surface morphology, chemical bonding and corrosion resistance of coatings were analyzed by x-ray diffraction (XRD), scanning electron microscope (SEM), x-ray photoelectron spectroscopy (XPS), and tafel extrapolation method, respectively. XPS analysis reveal that VN overlayer reacts with oxygen at the VN/TiN interface and forms more stable TiN layer. Morphological investigations and the corrosion results show that VN/TiN multilayer thin film coatings are quite effective to optimize the corrosion resistance of Mg alloys.

Keywords: AZ91D Mg alloys, high corrosion resistance, transition metal nitride coatings, magnetron sputter

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Authors: Mauro Iannazzone, Carmine D'Agostino

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Off-shore wind turbines are currently considered as a reliable source of renewable energy Worldwide and especially in the UK. Most of the operational off-shore wind turbines located in shallow waters (i.e. < 30 m) are supported on monopiles. Monopiles are open-ended steel tubes with diameter ranging between 4 to 6 m. It is expected that future off-shore wind farms will be located in water depths as high as 70 m. Therefore, alternative foundation arrangements are needed. Foundations for off-shore structures normally consist of open-ended piles driven into the soil by means of impact hammers. During pile installation, the soil inside the pile may be mobilized by the increasing shear strength such as to prevent more soil from entering the pile. This phenomenon is known as soil plugging, and represents an important issue as it may change significantly the driving resistance of open-ended piles. In fact, if the plugging formation is unexpected, the installation may require more powerful and more expensive hammers. Engineers need to estimate whether the driven pile will be installed in a plugged or unplugged mode. As a consequence, a prediction of the degree of soil plugging is required in order to correctly predict the drivability of the pile. This work presents a brief review of the state-of-the-art of pile driving and approaches used to predict formation of soil plugs. In addition, a novel analytical approach is proposed, which is based on the vertical equilibrium of a plugged pile. Differently from previous studies, this research takes into account the enhancement of the stress within the soil plug. Finally, the work presents and discusses a series of experimental tests, which are carried out on small-scale models piles to validate the analytical solution.

Keywords: off-shore wind turbines, pile installation, soil plugging, wind energy

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Authors: Bertilia L. Bartley, Ledjane S. Barreto

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As a preliminary investigation on the control of microcracking in composite cement pastes, this study explores and compares the compatibility of Tetraethyl Orthosilicate (TEOS), Ethylene Glycol (EG) and Silicone Resin (SIL) in cement pastes cured at high temperature. Pastes were prepared by incorporating ordinary Portland cement (OPC) into an additive solution, using a solution/cement ratio of 0.45. Specimens were molded for 24h at 21 ± 2°C, then cured in deionized water for another 24h at 74 ± 1°C. TEOS and EG influence on fresh paste properties were similar to the reference OPC paste yet disintegration was observed in EG and SIL specimens after the first 12h of curing. X-Ray Diffraction analysis (XRD) coupled with thermogravimetric analysis (TGA/DTG) verified that SIL addition impedes portlandite formation significantly. Backscatter Scanning Electron Microscopy (SEM) techniques were therefore performed on selected areas of each sample to investigate the morphology of the hydration products detected. Various morphologies of portlandite crystals were observed in pastes with EG and TEOS addition, as well as dense morphologies of calcium silicate hydrate (C-S-H) gel and fibers, and ettringite needles. However, the formation of portlandite aggregate and clusters of C-S-H was highly favored by TEOS addition. Furthermore, the microstructural details of composite pastes were clearly visible at low magnifications i.e. 500x, as compared to the OPC paste. The results demonstrate accelerated hydration within composite pastes, a uniform distribution of hydration products, as well as an adhesive interaction with the products and polymer additive. Overall, TEOS demonstrated the most favorable influence, which indicates the potential of TEOS as a compatible polymer additive within the cement system at high temperature.

Keywords: accelerated curing, cement/polymer composite, hydration, microstructural properties, morphology, portlandite, scanning electron microscopy (sem)

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Authors: M. Fatmi, T. Chihi, M. A. Ghebouli, B. Ghebouli

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This work presents the experimental results of the differential scanning calorimetry (DSC), hardness measurements (Hv) and XRD analysis, for order to investigate the kinetics of precipitation phenomena in Al-7%wt. Mg alloy. In the XRD and DSC curves indicates the formation of the intermediate precipitation of β-(Al3Mg2) phase respectively. The activation energies associated with the processes have been determined according to the three models proposed by Kissinger, Ozawa, and Boswell. Consequently, the nucleation mechanism of the precipitates can be explained. These phases are confirmed by XRD analysis.

Keywords: discontinuous precipitation, hardening, Al–Mg alloys, mechanical and mechatronics engineering

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Authors: Eun-Taek Sin, Hyun-Ju Jang, Chang Geun Song, Yong-Sik Han

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Due to the climate change, the coastal urban area repeatedly suffers from the loss of property and life by flooding. There are three main causes of inland submergence. First, when heavy rain with high intensity occurs, the water quantity in inland cannot be drained into rivers by increase in impervious surface of the land development and defect of the pump, storm sewer. Second, river inundation occurs then water surface level surpasses the top of levee. Finally, Coastal inundation occurs due to rising sea water. However, previous studies ignored the complex mechanism of flooding, and showed discrepancy and inadequacy due to linear summation of each analysis result. In this study, inland flooding and river inundation were analyzed together by HDM-2D model. Petrov-Galerkin stabilizing method and flux-blocking algorithm were applied to simulate the inland flooding. In addition, sink/source terms with exponentially growth rate attribute were added to the shallow water equations to include the inland flooding analysis module. The applications of developed model gave satisfactory results, and provided accurate prediction in comprehensive flooding analysis. The applications of developed model gave satisfactory results, and provided accurate prediction in comprehensive flooding analysis. To consider the coastal surge, another module was developed by adding seawater to the existing Inland Flooding-River Inundation binding module for comprehensive flooding analysis. Based on the combined modules, the Coastal Inundation – Inland & River Flow Interface was simulated by inputting the flow rate and depth data in artificial flume. Accordingly, it was able to analyze the flood patterns of coastal cities over time. This study is expected to help identify the complex causes of flooding in coastal areas where complex flooding occurs, and assist in analyzing damage to coastal cities. Acknowledgements—This research was supported by a grant ‘Development of the Evaluation Technology for Complex Causes of Inundation Vulnerability and the Response Plans in Coastal Urban Areas for Adaptation to Climate Change’ [MPSS-NH-2015-77] from the Natural Hazard Mitigation Research Group, Ministry of Public Safety and Security of Korea.

Keywords: flooding analysis, river inundation, inland flooding, 2D hydrodynamic model

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Authors: Kaushal Kishore, Vaibhav Jain, Hrishikesh Jugade, Saurabh Hadas, Manashi Adhikary, Goutam Mukhopadhyay, Sandip Bhattacharyya

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Rotary air compressors in air conditioners are used to suck excessive volume of air from the atmosphere in a small space to provide drive to the components attached to them. Hydraulic test is one of the most important methods to decide the suitability of these components for usage. In the present application, projection welding is used to join the hot rolled steel sheets after forming for manufacturing of air compressors. These sheets belong to two different high strength low alloy (HSLA) steel grades. It was observed that one batch of compressors made of a particular grade was cracking from the weld, whereas those made of another grade were passing the hydraulic tests. Cracking was repeatedly observed from the weld location. A detailed comparative study of the compressors which failed and successfully passed pressure tests has been presented. Location of crack initiation was identified to be the interface of fusion zone/heat affected zone. Shear dimples were observed on the fracture surface confirming the ductile mode of failure. Hardness profile across the weld revealed a sharp rise in hardness in the fusion zone. This was attributed to the presence of untempered martensitic lath in the fusion zone. A sharp metallurgical notch existed at the heat affected zone/fusion zone interface due to transition in microstructure from acicular ferrite and bainite in HAZ to untempered martensite in the fusion zone. In contrast, welds which did not fail during the pressure tests showed a smooth hardness profile with no abnormal rise in hardness in the fusion zone. The bainitic microstructure was observed in the fusion zone of successful welds. This difference in microstructural constituents in the fusion zone was attributed to the presence of a small amount of boron (0.002 wt. %) in the sheets which were cracking. Trace amount of boron is known to substantially increase the hardenability of HSLA steel, and cooling rate during resolidification in the fusion zone is sufficient to form martensite. Post-weld heat treatment was recommended to transform untempered martensite to tempered martensite with lower hardness.

Keywords: compressor, cracking, martensite, weld, boron, hardenability, high strength low alloy steel

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Authors: Wafeek Mohamed Ibrahim Mohamed

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In the era of globalization and openness informational. Anyone who thinks about innovation in the earth population in Islam in our contemporary reality, he will find that it is not destined to its civilized extension to last. The purpose of the research is a trial to reach a realistic vision for creative, innovative and intellectual thought for the earth population in Islam as an instrument to Confrontation and observe the changes that have affected in the architecture of the land during different eras. Through knowing the controls of the ruling legitimacy(that served as definitions and laws which formulate its features) and using customs, traditions, and conventions as a telescope for the earth population in Islam, It explained the impact of them on features of creative formation for the architecture of the land in our contemporary reality. The study shows a modern vision to identify innovation in the earth population in Islam. As well as reformulating its mental image and monitoring its changes in Islamic heritage cities. This will be done through a two main branches: firstly, set forth a theory represented in studying creative concepts which formulate the population of the earth in Islam. Such as initiative and responsibility for reviving the dead land, the lane [alley] as formation unit and social solidarity,… Etc.. The second branch is preparing a practical, critical vision for innovative conceptual thought for the architecture of the land of Islam, through studying the development of a traditional Islamic city., The conceptual thought of making the birth festival ["Al-Refaee"] and its emulation for governing roles in the traditional city building. The research concludes The necessity of forming the suggested a creative vision for identifying how to re-form the conceptual for our contemporary population of the earth. It poses an important question which is how to return to creativity in the architecture of the land of Islam in our built environments.

Keywords: innovation and creation, architecture, the land in Islam, criticism of design

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Authors: Thierry Pauporté

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Wide bandgap n-type oxide layers (TiO2, SnO2, ZnO etc.) play key roles in perovskite solar cells. They act as electron transport layers, and they permit the charge separation. They are also the substrate for the preparation of perovskite in the direct architecture. Therefore, they have a strong influence on the perovskite loading, its crystallinity and they can induce a degradation phenomenon upon annealing. The interface between the oxide and the perovskite is important, and the quality of this heterointerface must be optimized to limit the recombination of charges phenomena and performance losses. One can also play on the oxide and use two oxide contact layers for improving the device stability and durability. These aspects will be developed and illustrated on the basis of recent results obtained at Chimie-ParisTech.

Keywords: oxide, hybrid perovskite, solar cells, impedance

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Authors: K. M. Pratap Shankar, Dattatreya Rao, Sai Prasad

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Background: Skin diseases are among the most common health problems worldwide and are associated with a considerable burden. Eczema is such a skin ailment which cause psychological, social and financial burden on the patient and their families. Management of eczema with antibiotics, antihistamines, steroids etc., are available but even after their use relapses, recurrences and other complications are very common. Aim: The aim of this study was to assess the efficacy of leech application in the management of vicarcikā (Eczema) with Histopathological study. Methods: For the present study 10 patients having the classical symptoms of Vicarcikā, were randomly selected as per the inclusion and exclusion criteria from O.P.D. & I.P.D. sections of Śalya department, S.V. Āyurvedic Hospital, Tirupati. Minimum 4 sittings of Leech application was carried out with seven days interval. Total duration of treatment was 6 weeks. Biopsy samples were collected from the lesion site before and after treatment. Histopathological examination was done by the pathologist. Results: In eczema (dermatitis) the leech application therapy gives excellent response by reducing the inflammatory component, hyperkeratosis, spongiosis, irregular acanthosis and by evoking a granulation tissue response in the dermis and in most of the cases with complete recovery from the lesion. Most of the cases in the study were chronic dermatitis and sebhoric keratosis, almost all local/focal pigmented lesions is totally relieved by leech therapy especially in cases of sebhoric keratosis. Conclusion: In the present study it was found that, leech application evokes significant changes at histological level specifically in reduction of inflammatory component, hyperkeratosis, spongiosis and irregular acanthosis. It was also found that there was a considerable formation of granulation tissue, which helps in formation of healthy new tissues.

Keywords: acanthosis, eczema, hyperkeratosis, leech application, spongiosis

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Authors: Nigar Kantarci Carsibasi

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Coarse-grained elastic network models, namely Gaussian network model (GNM) and Anisotropic network model (ANM), are utilized in order to investigate the fluctuation dynamics of Murine Double Minute 2 (MDM2), which is the native inhibitor of p53. Conformational dynamics of MDM2 are elucidated in unbound, p53 bound, and non-peptide small molecule inhibitor bound forms. With this, it is aimed to gain insights about the alterations brought to global dynamics of MDM2 by native peptide inhibitor p53, and two small molecule inhibitors (HDM201 and NVP-CGM097) that are undergoing clinical stages in cancer studies. MDM2 undergoes significant conformational changes upon inhibitor binding, carrying pieces of evidence of induced-fit mechanism. Small molecule inhibitors examined in this work exhibit similar fluctuation dynamics and characteristic mode shapes with p53 when complexed with MDM2, which would shed light on the design of novel small molecule inhibitors for cancer therapy. The results showed that residues Phe 19, Trp 23, Leu 26 reside in the minima of slowest modes of p53, pointing to the accepted three-finger binding model. Pro 27 displays the most significant hinge present in p53 and comes out to be another functionally important residue. Three distinct regions are identified in MDM2, for which significant conformational changes are observed upon binding. Regions I (residues 50-77) and III (residues 90-105) correspond to the binding interface of MDM2, including (α2, L2, and α4), which are stabilized during complex formation. Region II (residues 77-90) exhibits a large amplitude motion, being highly flexible, both in the absence and presence of p53 or other inhibitors. MDM2 exhibits a scattered profile in the fastest modes of motion, while binding of p53 and inhibitors puts restraints on MDM2 domains, clearly distinguishing the kinetically hot regions. Mode shape analysis revealed that the α4 domain controls the size of the cleft by keeping the cleft narrow in unbound MDM2; and open in the bound states for proper penetration and binding of p53 and inhibitors, which points to the induced-fit mechanism of p53 binding. P53 interacts with α2 and α4 in a synchronized manner. Collective modes are shifted upon inhibitor binding, i.e., second mode characteristic motion in MDM2-p53 complex is observed in the first mode of apo MDM2; however, apo and bound MDM2 exhibits similar features in the softest modes pointing to pre-existing modes facilitating the ligand binding. Although much higher amplitude motions are attained in the presence of non-peptide small molecule inhibitor molecules as compared to p53, they demonstrate close similarity. Hence, NVP-CGM097 and HDM201 succeed in mimicking the p53 behavior well. Elucidating how drug candidates alter the MDM2 global and conformational dynamics would shed light on the rational design of novel anticancer drugs.

Keywords: cancer, drug design, elastic network model, MDM2

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Authors: Umme Hani, H. G. Shivakumar, M. D. Younus Pasha

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The purpose of this work was to design and optimize a novel vaginal drug delivery system for more effective treatment against vaginal candidiasis. To achieve a better therapeutic efficacy and patient compliance in the treatment for vaginal candidiasis, herbal antifungal agent Curcumin which is 2.5 fold more potent than fluconazole at inhibiting the adhesion of candida albicans has been formulated in a bio-adhesive vaginal film. Curcumin was formulated in bio-adhesive film formulations that could be retained in the vagina for prolonged intervals. The polymeric films were prepared by solvent evaporation and optimized for various physicodynamic and aesthetic properties. Curcumin HPβCD (Hydroxypropyl β Cyclodextrin) was first developed to increase the solubility of curcumin. The formation of the Curcumin HPβCD complex was characterized by scanning electron microscopy (SEM), differential scanning calorimetry (DSC), and FT-IR and evaluated for its solubility. Curcumin HPβCD complex was formulated in a bio-adhesive film using hydroxypropyl methyl cellulose (HPMC) and Carbopol 934P and characterized. DSC and FT-IR data of Curcumin HPβCD indicate there was complex formation between the drug and HPβCD. The little moisture content (8.02±0.34% w/w) was present in the film, which helps them to remain stable and kept them from being completely dry and brittle. The mechanical properties, tensile strength, and percentage elongation at break reveal that the formulations were found to be soft and tough. The films showed good peelability, relatively good swelling index, and moderate tensile strength and retained vaginal mucosa up to 8 h. The developed Curcumin vaginal film could be a promising safe herbal medication and can ensure longer residence at the vagina and provide an efficient therapy for vaginal candidiasis.

Keywords: curcumin, curcumin-HPβCD complex, bio-adhesive vaginal film, vaginal candidiasis, 23 factorial design

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Authors: Kuheli Chakrabarty, Animesh Ghosh, Atanu Roy, Gourab Kanti Das

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Aldol reaction is an important class of carbon-carbon bond forming reactions. One of the popular ways to impose asymmetry in aldol reaction is the introduction of chiral auxiliary that binds the approaching reactants and create dissymmetry in the reaction environment, which finally evolves to enantiomeric excess in the aldol products. The last decade witnesses the usage of natural amino acids as chiral auxiliary to control the stereoselectivity in various carbon-carbon bond forming processes. In this context, L-proline was found to be an effective organocatalyst in asymmetric aldol additions. In last few decades the use of water as solvent or co-solvent in asymmetric organocatalytic reaction is increased sharply. Simple amino acids like L-proline does not catalyze asymmetric aldol reaction in aqueous medium not only that, In organic solvent medium high catalytic loading (~30 mol%) is required to achieve moderate to high asymmetric induction. In this context, huge efforts have been made to modify L-proline and 4-hydroxy-L-proline to prepare organocatalyst for aqueous medium asymmetric aldol reaction. Here, we report the result of our DFT calculations on asymmetric aldol reaction of benzaldehyde, p-NO2 benzaldehyde and t-butyraldehyde with a number of ketones using L-proline hydrazide as organocatalyst in wet solvent free condition. Gaussian 09 program package and Gauss View program were used for the present work. Geometry optimizations were performed using B3LYP hybrid functional and 6-31G(d,p) basis set. Transition structures were confirmed by hessian calculation and IRC calculation. As the reactions were carried out in solvent free condition, No solvent effect were studied theoretically. Present study has revealed for the first time, the direct involvement of two water molecules in the aldol transition structures. In the TS, the enamine and the aldehyde is connected through hydrogen bonding by the assistance of two intervening water molecules forming a supramolecular network. Formation of this type of supramolecular assembly is possible due to the presence of protonated -NH2 group in the L-proline hydrazide moiety, which is responsible for the favorable entropy contribution to the aldol reaction. It is also revealed from the present study that, water assisted TS is energetically more favorable than the TS without involving any water molecule. It can be concluded from this study that, insertion of polar group capable of hydrogen bond formation in the L-proline skeleton can lead to a favorable aldol reaction with significantly high enantiomeric excess in wet solvent free condition by reducing the activation barrier of this reaction.

Keywords: aldol reaction, DFT, organocatalysis, transition structure

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Authors: Sheetal R. Jadhwani, Daisy Sang, Chang-Shyh Peng

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Web applications are an integral part of modem life. They are mostly based upon the HyperText Markup Language (HTML). While HTML meets the basic needs, there are some shortcomings. For example, applications can cease to work once user goes offline, real-time updates may be lagging, and user interface can freeze on computationally intensive tasks. The latest language specification HTML5 attempts to rectify the situation with new tools and protocols. This paper studies the new Web Storage, Geolocation, Web Worker, Canvas, and Web Socket APIs, and presents applications to test their features and efficiencies.

Keywords: HTML5, web worker, canvas, web socket

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Authors: Shih-Huang Pan, Tsuyoshi Miyazaki, Minoru Otani, Santhanamoorthi Nachimuthu, Jyh-Chiang Jiang

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Ammonia (NH₃) is crucial in renewable energy and agriculture, yet its traditional production via the Haber-Bosch process faces challenges due to the inherent inertness of nitrogen (N₂) and the need for high temperatures and pressures. The electrocatalytic nitrogen reduction (ENRR) presents a more sustainable option, functioning at ambient conditions. However, its advancement is limited by selectivity and efficiency challenges due to the competing hydrogen evolution reaction (HER). The critical roles of protonation of N-species and HER highlight the necessity of selecting optimal catalysts and solvents to enhance ENRR performance. Notably, transition metal oxides, with their adjustable electronic states and excellent chemical and thermal stability, have shown promising ENRR characteristics. In this study, we use density functional theory (DFT) methods to investigate the ENRR mechanisms on IrO₂ (110), a material known for its tunable electronic properties and exceptional chemical and thermal stability. Employing the constant electrode potential (CEP) model, where the electrode - electrolyte interface is treated as a polarizable continuum with implicit solvation, and adjusting electron counts to equalize work functions in the grand canonical ensemble, we further incorporate the advanced 3D Reference Interaction Site Model (3D-RISM) to accurately determine the ENRR limiting potential across various solvents and pH conditions. Our findings reveal that the limiting potential for ENRR on IrO₂ (110) is significantly more favorable than for HER, highlighting the efficiency of the IrO₂ catalyst for converting N₂ to NH₃. This is supported by the optimal *NH₃ desorption energy on IrO₂, which enhances the overall reaction efficiency. Microkinetic simulations further predict a promising NH₃ production rate, even at the solution's boiling point¸ reinforcing the catalytic viability of IrO₂ (110). This comprehensive approach provides an atomic-level understanding of the electrode-electrolyte interface in ENRR, demonstrating the practical application of IrO₂ in electrochemical catalysis. The findings provide a foundation for developing more efficient and selective catalytic strategies, potentially revolutionizing industrial NH₃ production.

Keywords: density functional theory, electrocatalyst, nitrogen reduction reaction, electrochemistry

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Authors: Wen Luo, Phil J. Vardon, Anne-Catherine Dieudonne

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One key process that partly controls the success of geothermal projects is fluid reinjection, which benefits in dealing with waste water, maintaining reservoir pressure, and supplying heat-exchange media, etc. Thus, sustaining the injectivity is of great importance for the efficiency and sustainability of geothermal production. However, the injectivity is sensitive to the reinjection process. Field experiences have illustrated that the injectivity can be damaged or improved. In this paper, the focus is on how the injectivity is improved. Since the injection pressure is far below the formation fracture pressure, hydraulic fracturing cannot be the mechanism contributing to the increase in injectivity. Instead, thermal stimulation has been identified as the main contributor to improving the injectivity. For low-enthalpy geothermal reservoirs, which are not fracture-controlled, thermal fracturing, instead of thermal shearing, is expected to be the mechanism for increasing injectivity. In this paper, field data from the sedimentary low-enthalpy geothermal reservoirs in the Netherlands were analysed to show the occurrence of thermal fracturing due to the cooling shock during reinjection. Injection data were collected and compared to show the effects of the thermal fractures on injectivity. Then, a thermo-hydro-mechanical (THM) model for the near field formation was developed and solved by finite element method to simulate the observed thermal fractures. It was then compared with the HM model, decomposed from the THM model, to illustrate the thermal effects on thermal fracturing. Finally, the effects of operational parameters, i.e. injection temperature and pressure, on the changes in injectivity were studied on the basis of the THM model. The field data analysis and simulation results illustrate that the thermal fracturing occurred during reinjection and contributed to the increase in injectivity. The injection temperature was identified as a key parameter that contributes to thermal fracturing.

Keywords: injectivity, reinjection, thermal fracturing, thermo-hydro-mechanical model

Procedia PDF Downloads 217

Authors: Margarita S. Tikhonova, Alireza Baniasad, Anton G. Kalmykov, Georgy A. Kalmykov, Ralf Littke

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There is a high complexity in the pore structure of organic-rich rocks caused by the combination of inter-particle porosity from inorganic mineral matter and ultrafine intra-particle porosity from both organic matter and clay minerals. Fluids are retained in that pore space, but there are major uncertainties in how and where the fluids are stored and to what extent they are accessible or trapped in 'closed' pores. A large degree of tortuosity may lead to fractionation of organic matter so that the lighter and flexible compounds would diffuse to the reservoir whereas more complicated compounds may be locked in place. Additionally, parts of hydrocarbons could be bound to solid organic matter –kerogen– and mineral matrix during expulsion and migration. Larger compounds can occupy thin channels so that clogging or oil and gas entrapment will occur. Sequential extraction of applying different solvents is a powerful tool to provide more information about the characteristics of trapped organic matter distribution. The Upper Jurassic – Lower Cretaceous Bazhenov shale is one of the most petroliferous source rock extended in West Siberia, Russia. Concerning the variable mineral composition, pore space distribution and thermal maturation, there are high uncertainties in distribution and composition of organic matter in this formation. In order to address this issue geological and geochemical properties of 30 samples including mineral composition (XRD and XRF), structure and texture (thin-section microscopy), organic matter contents, type and thermal maturity (Rock-Eval) as well as molecular composition (GC-FID and GC-MS) of different extracted materials during sequential extraction were considered. Sequential extraction was performed by a Soxhlet apparatus using different solvents, i.e., n-hexane, chloroform and ethanol-benzene (1:1 v:v) first on core plugs and later on pulverized materials. The results indicate that the studied samples are mainly composed of type II kerogen with TOC contents varied from 5 to 25%. The thermal maturity ranged from immature to late oil window. Whereas clay contents decreased with increasing maturity, the amount of silica increased in the studied samples. According to molecular geochemistry, stored hydrocarbons in open and closed pore space reveal different geochemical fingerprints. The results improve our understanding of hydrocarbon expulsion and migration in the organic-rich Bazhenov shale and therefore better estimation of hydrocarbon potential for this formation.

Keywords: Bazhenov formation, bitumen, molecular geochemistry, sequential extraction

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Authors: S. Boukais, A. Nekmouche, N. Khelil, A. Kezmane

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The first intent of this study is to develop a finite element model that can predict correctly the behavior of the reinforced concrete column. Second aim is to use the finite element model to investigate and evaluate the effect of the strengthening method by jacketing of the reinforced concrete column, by considering different interface contact between the old and the new concrete. Four models were evaluated, one by considering perfect contact, the other three models by using friction coefficient of 0.1, 0.3 and 0.5. The simulation was carried out by using Abaqus software. The obtained results show that the jacketing reinforcement led to significant increase of the global performance of the behavior of the simulated reinforced concrete column.

Keywords: strengthening, jacketing, rienforced concrete column, Abaqus, simulation

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Authors: M. M. S. Prahastomi, M. Muhajir Saputra, Axel Derian

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Lapindo mud (LUSI ) phenomenon which occurred in Sidoarjo 2006 is a national scale of the geological phenomenon. This mudflow forms a mud volcano that spreads by time is in the need of serious treatment. Some further research has been conducted either by the application method of geodesy, geophysics, and subsurface geology, but still remains a mystery to this phenomenon. Sidoarjo Physiographic regions are included in the Kendeng zone flanked by Rembang zones in northern and Solo zones in southern. In this region revealed Kabuh formation, Jombang formation, and alluvium. In general, in the northern part of the area is composed of sedimentary rocks Sidoarjo klastika, epiklastic, pyroclastics, and older alluvium of the Early Pleistocene to Resen. The study was conducted with the literature study of the stratigraphy and regional geology as well as secondary data from observations coupled gravity method (Anomaly Bouger). The aim of the study is to reveal the subsurface geology structure pattern and the changes in mass flow. Gravity anomaly data were obtained from the calculation of the value of gravity and altitude, then processed into gravity anomaly contours which reflect changes in density of each group observed gravity. The gravity data could indicate a bottom surface which deformation occur the stronger or more intense to the south. Deformation in the form of gravity impairment was associated with a decrease in future density which is indicated by the presence of gas, water and gas bursts. Sectional analysis of changes in the measured value of gravity at different times indicates a change in the value of gravity caused by the presence of subsurface subsidence. While the gravity anomaly section describes the fault zone causes the zone to be unstable.

Keywords: mud volcano, Lumpur Sidoarjo, Bouger anomaly, Indonesia

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Authors: Aouina Nabila Yasmina, Zine El Abidine Chaoui

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Recently, understanding the interactions of electrons with the DNA molecule and its components has attracted considerable interest because DNA is the main site damaged by ionizing radiation. The interactions of radiation with DNA induce a variety of molecular damage such as single-strand breaks, double-strand breaks, basic damage, cross-links between proteins and DNA, and others, or the formation of free radicals, which, by chemical reactions with DNA, can also lead to breakage of the strand. One factor that can contribute significantly to these processes is the effect of water hydration on the formation and reaction of radiation induced by these radicals in and / or around DNA. B-DNA requires about 30% by weight of water to maintain its native conformation in the crystalline state. The transformation depends on various factors such as sequence, ion composition, concentration and water activity. Partial dehydration converts it to DNA-A. The present study shows the results of theoretical calculations for positrons and electrons elastic scattering with DNA medium and water over a broad energy range from 10 eV to 100 keV. Indeed, electron elastic cross sections and elastic mean free paths are calculated using a corrected form of the independent atom method, taking into account the geometry of the biomolecule (SCAR macro). Moreover, the elastic scattering of electrons and positrons by atoms of the biomolecule was evaluated by means of relativistic (Dirac) partial wave analysis. Our calculated results are compared with theoretical data available in the literature in the absence of experimental data, in particular for positron. As a central result, our electron elastic cross sections are in good agreement with existing theoretical data in the range of 10 eV to 1 keV.

Keywords: elastic cross scrion, elastic mean free path, scar macro method, electron collision

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Authors: W. Baumgartner, M. Welti, N. Hild, S. C. Hess, W. J. Stark, G. Meier Bürgisser, P. Giovanoli, J. Buschmann

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Perfusion bioreactors are used to solve problems in tissue engineering in terms of sufficient nutrient and oxygen supply. Such problems especially occur in critical size grafts because vascularization is often too slow after implantation ending up in necrotic cores. Biominerizable and biocompatible nanocomposite materials are attractive and suitable scaffold materials for bone tissue engineering because they offer mineral components in organic carriers – mimicking natural bone tissue. In addition, human adipose derived stem cells (ASCs) can potentially be used to increase bone healing as they are capable of differentiating towards osteoblasts or endothelial cells among others. In the present study, electrospun nanocomposite disks of poly-lactic-co-glycolic acid and amorphous calcium phosphate nanoparticles (PLGA/a-CaP) were seeded with human ASCs and eight disks were stacked in a bioreactor running with normal culture medium (no differentiation supplements). Under continuous perfusion and uniaxial cyclic compression, load-displacement curves as a function of time were assessed. Stiffness and energy dissipation were recorded. Moreover, stem cell densities in the layers of the piled scaffold were determined as well as their morphologies and differentiation status (endothelial cell differentiation, chondrogenesis and osteogenesis). While the stiffness of the cell free constructs increased over time caused by the transformation of the a-CaP nanoparticles into flake-like apatite, ASC-seeded constructs showed a constant stiffness. Stem cell density gradients were histologically determined with a linear increase in the flow direction from the bottom to the top of the 3.5 mm high pile (r2 > 0.95). Cell morphology was influenced by the flow rate, with stem cells getting more roundish at higher flow rates. Less than 1 % osteogenesis was found upon osteopontin immunostaining at the end of the experiment (9 days), while no endothelial cell differentiation and no chondrogenesis was triggered under these conditions. All ASCs had mainly remained in their original pluripotent status within this time frame. In summary, we have fabricated a critical size bone graft based on a biominerizable bone-biomimetic nanocomposite with preserved stiffness when seeded with human ASCs. The special feature of this bone graft was that ASC densities inside the piled construct varied with a linear gradient, which is a good starting point for tissue engineering interfaces such as bone-cartilage where the bone tissue is cell rich while the cartilage exhibits low cell densities. As such, this tissue-engineered graft may act as a bone-cartilage interface after the corresponding differentiation of the ASCs.

Keywords: bioreactor, bone, cartilage, nanocomposite, stem cell gradient

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Authors: Mandeep Kaur, Jitendra K. Bera

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The search for atom-economical and green synthetic methods for the synthesis of functionalized molecules has attracted much attention. Metal ligand cooperation (MLC) plays a pivotal role in organometallic catalysis to activate C−H, H−H, O−H, N−H and B−H bonds through reversible bond breaking and bond making process. Towards this goal, a bifunctional N─heterocyclic carbene (NHC) based pyridyl-functionalized amide ligand precursor, and corresponding dearomatized iridium complex was synthesized. The NMR and UV/Vis acid titration study have been done to prove the proton response nature of the iridium complex. Further, the dearomatized iridium complex explored as a catalyst on the platform of MLC via dearomatzation/aromatization mode of action towards atom economical α and β─alkylation of ketones and secondary alcohols by using primary alcohols through hydrogen borrowing methodology. The key features of the catalysis are high turnover frequency (TOF) values, low catalyst loading, low base loading and no waste product. The greener syntheses of quinoline, lactone derivatives and selective alkylation of drug molecules like pregnenolone and testosterone were also achieved successfully. Another structurally similar iridium complex was also synthesized with modified ligand precursor where a pendant amide unit was absent. The inactivity of this analogue iridium complex towards catalysis authenticated the participation of proton responsive imido sidearm of the ligand to accelerate the catalytic reaction. The mechanistic investigation through control experiments, NMR and deuterated labeling study, authenticate the borrowing hydrogen strategy.

Keywords: C-C bond formation, hydrogen borrowing, metal ligand cooperation (MLC), n-heterocyclic carbene

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Authors: Chun-Wei Huang, Jyh-Cherng Gu, Ming-Ta Yang

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Non-synchronous breakage or line failure in power systems with light or no loads can lead to core saturation in transformers or potential transformers. This can cause component and capacitance matching resulting in the formation of resonant circuits, which trigger ferroresonance. This study employed a wavelet transform for the detection of ferroresonance. Simulation results demonstrate the efficacy of the proposed method.

Keywords: ferroresonance, wavelet transform, intelligent electronic device, transformer

Procedia PDF Downloads 496