Search results for: size and soil characteristic
Commenced in January 2007
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Edition: International
Paper Count: 9607

Search results for: size and soil characteristic

5797 Application of Large Eddy Simulation-Immersed Boundary Volume Penalization Method for Heat and Mass Transfer in Granular Layers

Authors: Artur Tyliszczak, Ewa Szymanek, Maciej Marek

Abstract:

Flow through granular materials is important to a vast array of industries, for instance in construction industry where granular layers are used for bulkheads and isolators, in chemical engineering and catalytic reactors where large surfaces of packed granular beds intensify chemical reactions, or in energy production systems, where granulates are promising materials for heat storage and heat transfer media. Despite the common usage of granulates and extensive research performed in this field, phenomena occurring between granular solid elements or between solids and fluid are still not fully understood. In the present work we analyze the heat exchange process between the flowing medium (gas, liquid) and solid material inside the granular layers. We consider them as a composite of isolated solid elements and inter-granular spaces in which a gas or liquid can flow. The structure of the layer is controlled by shapes of particular granular elements (e.g., spheres, cylinders, cubes, Raschig rings), its spatial distribution or effective characteristic dimension (total volume or surface area). We will analyze to what extent alteration of these parameters influences on flow characteristics (turbulent intensity, mixing efficiency, heat transfer) inside the layer and behind it. Analysis of flow inside granular layers is very complicated because the use of classical experimental techniques (LDA, PIV, fibber probes) inside the layers is practically impossible, whereas the use of probes (e.g. thermocouples, Pitot tubes) requires drilling of holes inside the solid material. Hence, measurements of the flow inside granular layers are usually performed using for instance advanced X-ray tomography. In this respect, theoretical or numerical analyses of flow inside granulates seem crucial. Application of discrete element methods in combination with the classical finite volume/finite difference approaches is problematic as a mesh generation process for complex granular material can be very arduous. A good alternative for simulation of flow in complex domains is an immersed boundary-volume penalization (IB-VP) in which the computational meshes have simple Cartesian structure and impact of solid objects on the fluid is mimicked by source terms added to the Navier-Stokes and energy equations. The present paper focuses on application of the IB-VP method combined with large eddy simulation (LES). The flow solver used in this work is a high-order code (SAILOR), which was used previously in various studies, including laminar/turbulent transition in free flows and also for flows in wavy channels, wavy pipes and over various shape obstacles. In these cases a formal order of approximation turned out to be in between 1 and 2, depending on the test case. The current research concentrates on analyses of the flows in dense granular layers with elements distributed in a deterministic regular manner and validation of the results obtained using LES-IB method and body-fitted approach. The comparisons are very promising and show very good agreement. It is found that the size, number of elements and their distribution have huge impact on the obtained results. Ordering of the granular elements (or lack of it) affects both the pressure drop and efficiency of the heat transfer as it significantly changes mixing process.

Keywords: granular layers, heat transfer, immersed boundary method, numerical simulations

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5796 Structural Equation Modeling Semiparametric Truncated Spline Using Simulation Data

Authors: Adji Achmad Rinaldo Fernandes

Abstract:

SEM analysis is a complex multivariate analysis because it involves a number of exogenous and endogenous variables that are interconnected to form a model. The measurement model is divided into two, namely, the reflective model (reflecting) and the formative model (forming). Before carrying out further tests on SEM, there are assumptions that must be met, namely the linearity assumption, to determine the form of the relationship. There are three modeling approaches to path analysis, including parametric, nonparametric and semiparametric approaches. The aim of this research is to develop semiparametric SEM and obtain the best model. The data used in the research is secondary data as the basis for the process of obtaining simulation data. Simulation data was generated with various sample sizes of 100, 300, and 500. In the semiparametric SEM analysis, the form of the relationship studied was determined, namely linear and quadratic and determined one and two knot points with various levels of error variance (EV=0.5; 1; 5). There are three levels of closeness of relationship for the analysis process in the measurement model consisting of low (0.1-0.3), medium (0.4-0.6) and high (0.7-0.9) levels of closeness. The best model lies in the form of the relationship X1Y1 linear, and. In the measurement model, a characteristic of the reflective model is obtained, namely that the higher the closeness of the relationship, the better the model obtained. The originality of this research is the development of semiparametric SEM, which has not been widely studied by researchers.

Keywords: semiparametric SEM, measurement model, structural model, reflective model, formative model

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5795 Characteristics of the Mortars Obtained by Radioactive Recycled Sand

Authors: Claudiu Mazilu, Ion Robu, Radu Deju

Abstract:

At the end of 2011 worldwide there were 124 power reactors shut down, from which: 16 fully decommissioned, 50 power reactors in a decommissioning process, 49 reactors in “safe enclosure mode”, 3 reactors “entombed”, for other 6 reactors it was not yet have specified the decommissioning strategy. The concrete radioactive waste that will be generated from dismantled structures of VVR-S nuclear research reactor from Magurele (e.g.: biological shield of the reactor core and hot cells) represents an estimated amount of about 70 tons. Until now the solid low activity radioactive waste (LLW) was pre-placed in containers and cementation with mortar made from cement and natural fine aggregates, providing a fill ratio of the container of approximately 50 vol. % for concrete. In this paper is presented an innovative technology in which radioactive concrete is crushed and the mortar made from recycled radioactive sand, cement, water and superplasticizer agent is poured in container with radioactive rubble (that is pre-placed in container) for cimentation. Is achieved a radioactive waste package in which the degree of filling of radioactive waste increases substantially. The tests were carried out on non-radioactive material because the radioactive concrete was not available in a good time. Waste concrete with maximum size of 350 mm were crushed in the first stage with a Liebhher type jaw crusher, adjusted to nominal size of 50 mm. Crushed concrete less than 50 mm was sieved in order to obtain useful sort for preplacement, 10 to 50 mm. The rest of the screening > 50 mm obtained from primary crushing of concrete was crushed in the second stage, with different working principles crushers at size < 2.5 mm, in order to produce recycled fine aggregate (sand) for the filler mortar and which fulfills the technical specifications proposed: –jaw crusher, Retsch type, model BB 100; –hammer crusher, Buffalo Shuttle model WA-12-H; presented a series of characteristics of recycled concrete aggregates by predefined class (the granulosity, the granule shape, the absorption of water, behavior to the Los Angeles test, the content of attached mortar etc.), most in comparison with characteristics of natural aggregates. Various mortar recipes were used in order to identify those that meet the proposed specification (flow-rate: 16-50s, no bleeding, min. 30N/mm2 compressive strength of the mortar after 28 days, the proportion of recycled sand used in mortar: min. 900kg/m3) and allow obtaining of the highest fill ratio for mortar. In order to optimize the mortars following compositional factors were varied: aggregate nature, water/cement (W/C) ratio, sand/cement (S/C) ratio, nature and proportion of additive. To confirm the results obtained on a small scale, it made an attempt to fill the mortar in a container that simulates the final storage drums. Was measured the mortar fill ratio (98.9%) compared with the results of laboratory tests and targets set out in the proposed specification. Although fill ratio obtained on the mock-up is lower by 0.8 vol. % compared to that obtained in the laboratory tests (99.7%), the result meets the specification criteria.

Keywords: characteristics, radioactive recycled concrete aggregate, mortars, fill ratio

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5794 Glasshouse Experiment to Improve Phytomanagement Solutions for Cu-Polluted Mine Soils

Authors: Marc Romero-Estonllo, Judith Ramos-Castro, Yaiza San Miguel, Beatriz Rodríguez-Garrido, Carmela Monterroso

Abstract:

Mining activity is among the main sources of trace and heavy metal(loid) pollution worldwide, which is a hazard to human and environmental health. That is why several projects have been emerging for the remediation of such polluted places. Phytomanagement strategies draw good performances besides big side benefits. In this work, a glasshouse assay with trace element polluted soils from an old Cu mine ore (NW of Spain) which forms part of the PhytoSUDOE network of phytomanaged contaminated field sites (PhytoSUDOE Project (SOE1/P5/E0189)) was set. The objective was to evaluate improvements induced by the following phytoremediation-related treatments. Three increasingly complex amendments alone or together with plant growth (Populus nigra L. alone and together with Tripholium repens L.) were tested. And three different rhizosphere bioinocula were applied (Plant Growth Promoting Bacteria (PGP), mycorrhiza (MYC), or mixed (PGP+MYC)). After 110 days of growth, plants were collected, biomass was weighed, and tree length was measured. Physical-chemical analyses were carried out to determine pH, effective Cation Exchange Capacity, carbon and nitrogen contents, bioavailable phosphorous (Olsen bicarbonate method), pseudo total element content (microwave acid digested fraction), EDTA extractable metals (complexed fraction), and NH4NO3 extractable metals (easily bioavailable fraction). On plant material, nitrogen content and acid digestion elements were determined. Amendment usage, plant growth, and bioinoculation were demonstrated to improve soil fertility and/or plant health within the time span of this study. Particularly, pH levels increased from 3 (highly acidic) to 5 (acidic) in the worst-case scenario, even reaching 7 (neutrality) in the best plots. Organic matter and pH increments were related to polluting metals’ bioavailability decrements. Plants grew better both with the most complex amendment and the middle one, with few differences due to bioinoculation. Using the less complex amendment (just compost) beneficial effects of bioinoculants were more observable, although plants didn’t thrive very well. On unamended soils, plants neither sprouted nor bloomed. The scheme assayed in this study is suitable for phytomanagement of these kinds of soils affected by mining activity. These findings should be tested now on a larger scale.

Keywords: aided phytoremediation, mine pollution, phytostabilization, soil pollution, trace elements

Procedia PDF Downloads 55
5793 Application of Modal Analysis for Commissioning of a Ball Screw System

Authors: T. D. Tran, H. Schlegel, R. Neugebauer

Abstract:

Ball screws are an important component in machine tools. In mechatronic systems and machine tools, a ball screw has to work usually at a high speed. Otherwise the axial compliance of the ball screw, in combination with the inertia of the slide, the motor, the coupling and the screw, will cause an oscillation resonance, which limits the systems bandwidth and consequently influences performance of the motion controller. In this paper, the modal analysis method by measuring and analysing the vibrating parameters of the ball screw system to determine the dynamic characteristic of existing structures is used. On the one hand, the results of this study were obtained by the theoretical analysis and the modal testing of a ball screw system test station with the help of an impact hammer, respectively using excitation by motor. The experimental study showed oscillating forms of the ball screw for each frequency and obtained eigenfrequencies of the ball screw system. On the other hand, in this research a simulation with the help of the numerical modal analysis in order to analyse the oscillation and to find the eigenfrequencies of the ball screw system is used. Furthermore, the model order reduction by modal reduction and also according to Guyan is carried out. On the basis of these results a secure and also rapid commissioning of the control loops with regard to operating in their optimal function is targeted.

Keywords: modal analysis, ball screw, controller system, machine tools

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5792 Analysis and Modeling of Vibratory Signals Based on LMD for Rolling Bearing Fault Diagnosis

Authors: Toufik Bensana, Slimane Mekhilef, Kamel Tadjine

Abstract:

The use of vibration analysis has been established as the most common and reliable method of analysis in the field of condition monitoring and diagnostics of rotating machinery. Rolling bearings cover a broad range of rotary machines and plays a crucial role in the modern manufacturing industry. Unfortunately, the vibration signals collected from a faulty bearing are generally non-stationary, nonlinear and with strong noise interference, so it is essential to obtain the fault features correctly. In this paper, a novel numerical analysis method based on local mean decomposition (LMD) is proposed. LMD decompose the signal into a series of product functions (PFs), each of which is the product of an envelope signal and a purely frequency modulated FM signal. The envelope of a PF is the instantaneous amplitude (IA) and the derivative of the unwrapped phase of a purely flat frequency demodulated (FM) signal is the IF. After that, the fault characteristic frequency of the roller bearing can be extracted by performing spectrum analysis to the instantaneous amplitude of PF component containing dominant fault information. the results show the effectiveness of the proposed technique in fault detection and diagnosis of rolling element bearing.

Keywords: fault diagnosis, local mean decomposition, rolling element bearing, vibration analysis

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5791 The Optimum Operating Conditions for the Synthesis of Zeolite from Waste Incineration Fly Ash by Alkali Fusion and Hydrothermal Methods

Authors: Yi-Jie Lin, Jyh-Cherng Chen

Abstract:

The fly ash of waste incineration processes is usually hazardous and the disposal or reuse of waste incineration fly ash is difficult. In this study, the waste incineration fly ash was converted to useful zeolites by the alkali fusion and hydrothermal synthesis method. The influence of different operating conditions (the ratio of Si/Al, the ratio of hydrolysis liquid to solid, and hydrothermal time) was investigated to seek the optimum operating conditions for the synthesis of zeolite from waste incineration fly ash. The results showed that concentrations of heavy metals in the leachate of Toxicity Characteristic Leaching Procedure (TCLP) were all lower than the regulatory limits except lead. The optimum operating conditions for the synthesis of zeolite from waste incineration fly ash by the alkali fusion and hydrothermal synthesis method were Si/Al=40, NaOH/ash=1.5, alkali fusion at 400 oC for 40 min, hydrolysis with Liquid to Solid ratio (L/S)= 200 at 105 oC for 24 h, and hydrothermal synthesis at 105 oC for 24 h. The specific surface area of fly ash could be significantly increased from 8.59 m2/g to 651.51 m2/g (synthesized zeolite). The influence of different operating conditions on the synthesis of zeolite from waste incineration fly ash followed the sequence of Si/Al ratio > hydrothermal time > hydrolysis L/S ratio. The synthesized zeolites can be reused as good adsorbents to control the air or wastewater pollutants. The purpose of fly ash detoxification, reduction and waste recycling/reuse is achieved successfully.

Keywords: alkali fusion, hydrothermal, fly ash, zeolite

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5790 The Impact of Gender Difference on Crop Productivity: The Case of Decha Woreda, Ethiopia

Authors: Getinet Gezahegn Gebre

Abstract:

The study examined the impact of gender differences on Crop productivity in Decha woreda of south west Kafa zone, located 140 Km from Jimma Town and 460 km south west of Addis Ababa, between Bonga town and Omo River. The specific objectives were to assess the extent to which the agricultural production system is gender oriented, to examine access and control over productive resources, and to estimate men’s and women’s productivity in agriculture. Cross-sectional data collected from a total of 140 respondents were used in this study, whereby 65 were female headed and 75 were male headed households. The data were analyzed by using Statistical Package for Social Science (SPSS). Descriptive statistics such as frequency, mean, percentage, t-test, and chi-square were used to summarize and compare the information between the two groups. Moreover, Cobb-Douglas(CD) production function was to estimate the productivity difference in agriculture between male and female headed households. Results of the study showed that male headed households (MHH) own more productive resources such as land, livestock, labor, and other agricultural inputs as compared to female headed households (FHH). Moreover, the estimate of CD production function shows that livestock, herbicide use, land size, and male labor were statistically significant for MHH, while livestock, land size, herbicides use and female labor were significant variables for FHH. The crop productivity difference between MHH and FHH was about 68.83% in the study area. However, if FHH had equal access to the inputs as MHH, the gross value of the output would be higher by 23.58% for FHH. This might suggest that FHH would be more productive than MHH if they had equal access to inputs as MHH. Based on the results obtained, the following policy implication can be drawn: accessing FHH to inputs that increase the productivity of agriculture, such as herbicides, livestock, and male labor; increasing the productivity of land; and introducing technologies that reduce the time and energy of women, especially for inset processing.

Keywords: gender difference, crop, productivity, efficiency

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5789 Landslide Susceptibility Analysis in the St. Lawrence Lowlands Using High Resolution Data and Failure Plane Analysis

Authors: Kevin Potoczny, Katsuichiro Goda

Abstract:

The St. Lawrence lowlands extend from Ottawa to Quebec City and are known for large deposits of sensitive Leda clay. Leda clay deposits are responsible for many large landslides, such as the 1993 Lemieux and 2010 St. Jude (4 fatalities) landslides. Due to the large extent and sensitivity of Leda clay, regional hazard analysis for landslides is an important tool in risk management. A 2018 regional study by Farzam et al. on the susceptibility of Leda clay slopes to landslide hazard uses 1 arc second topographical data. A qualitative method known as Hazus is used to estimate susceptibility by checking for various criteria in a location and determine a susceptibility rating on a scale of 0 (no susceptibility) to 10 (very high susceptibility). These criteria are slope angle, geological group, soil wetness, and distance from waterbodies. Given the flat nature of St. Lawrence lowlands, the current assessment fails to capture local slopes, such as the St. Jude site. Additionally, the data did not allow one to analyze failure planes accurately. This study majorly improves the analysis performed by Farzam et al. in two aspects. First, regional assessment with high resolution data allows for identification of local locations that may have been previously identified as low susceptibility. This then provides the opportunity to conduct a more refined analysis on the failure plane of the slope. Slopes derived from 1 arc second data are relatively gentle (0-10 degrees) across the region; however, the 1- and 2-meter resolution 2022 HRDEM provided by NRCAN shows that short, steep slopes are present. At a regional level, 1 arc second data can underestimate the susceptibility of short, steep slopes, which can be dangerous as Leda clay landslides behave retrogressively and travel upwards into flatter terrain. At the location of the St. Jude landslide, slope differences are significant. 1 arc second data shows a maximum slope of 12.80 degrees and a mean slope of 4.72 degrees, while the HRDEM data shows a maximum slope of 56.67 degrees and a mean slope of 10.72 degrees. This equates to a difference of three susceptibility levels when the soil is dry and one susceptibility level when wet. The use of GIS software is used to create a regional susceptibility map across the St. Lawrence lowlands at 1- and 2-meter resolutions. Failure planes are necessary to differentiate between small and large landslides, which have so far been ignored in regional analysis. Leda clay failures can only retrogress as far as their failure planes, so the regional analysis must be able to transition smoothly into a more robust local analysis. It is expected that slopes within the region, once previously assessed at low susceptibility scores, contain local areas of high susceptibility. The goal is to create opportunities for local failure plane analysis to be undertaken, which has not been possible before. Due to the low resolution of previous regional analyses, any slope near a waterbody could be considered hazardous. However, high-resolution regional analysis would allow for more precise determination of hazard sites.

Keywords: hazus, high-resolution DEM, leda clay, regional analysis, susceptibility

Procedia PDF Downloads 56
5788 Short Teaching Sessions for Emergency Front of Neck Access

Authors: S. M. C. Kelly, A. Hargreaves, S. Hargreaves

Abstract:

Introduction: The Can’t intubate, Can’t ventilate emergency scenario is one which has been shown to be managed badly in the past. Reasons identified included gaps in knowledge of the procedure and the emergency equipment used. We aimed to show an increase in confidence amongst anesthetists and operating department practitioners in the technique following a short tea trolley style teaching intervention. Methods: We carried out the teaching on a one-to-one basis. Two Anaesthetists visited each operating theatre during normal working days. One carried out the teaching session and one took over the intra‐operative care of the patient, releasing the listed anaesthetist for a short teaching session. The teaching was delivered to mixture of students and healthcare professionals, both anaesthetists and anaesthetic practitioners. The equipment includes a trolley, an airway manikin, size 10 scalpel, bougie and size 6.0 tracheal tube. The educator discussed the equipment, performed a demonstration and observed the participants performing the procedure. We asked each person to fill out a pre and post teaching questionnaire, stating their confidence with the procedure. Results: The teaching was delivered to 63 participants in total, which included 21 consultant anaesthetists, 23 trainee doctors and 19 anaesthetic practitioners. The teaching sessions lasted on average 9 minutes (range 5– 15 minutes). All participants reported an increase in confidence in both the equipment and technique in front of neck access. Anaesthetic practitioners reported the greatest increase in confidence (53%), with trainee anaesthetists reporting 27% increase and consultant anaesthetists 22%. Overall, confidence in the performance of emergency front of neck access increased by 31% after the teaching session. Discussion: Short ‘Trolley style’ teaching improves confidence in the equipment and technique used for the emergency front of neck access. This is true for students and for consultant anaesthetists. This teaching style is quick with minimal running costs and is relevant for all anesthetic departments.

Keywords: airway teaching, can't intubate can't ventilate, cricothyroidotomy, front-of-neck

Procedia PDF Downloads 133
5787 Relaxation Behavior of Biorenewable Waterborne Castor Oil-Based Polyurethane-Lignin Thin Films

Authors: Samy Madbouly

Abstract:

The relaxation behavior of biorenewable castor oil-based polyurethane-lignin thin films synthesized in homogenous waterborne dispersions was investigated as a function of concentration at different temperatures and frequencies using broadband dielectric relaxation spectroscopy (BDRS). The molecular dynamics of the glass relaxation process and the local relaxation process of the PU-LS thin films were studied over a wide range of temperatures (-70 to 30 ℃) and frequencies (5 × 10−2 to 0.5 × 107 Hz) for different lignin concentration. Four relaxation processes have been observed namely; ?-, β-, γ-relaxations and ionic conductivity for pure castor oil-based PU and castor oil-lignin-based PU thin films at different temperatures and frequencies ranges. The Vogel-Fulcher-Tammann equation was found to be well described the temperature dependence of the characteristic relaxation times of the ?-relaxation process. However, on the other hand, the molecular dynamics of both β- and γ-relaxation processes were given by the Arrhenius equation. The incorporation of lignin into the castor oil-based PU significantly increased the glass transition temperature and primitivity of the thin films. In addition, the broadness, intensity, and molecular dynamics of the only observed ?-relaxation process were found to be strongly dependent on lignin concentration.

Keywords: castor oil, lignin, polyurethane, dielectric, dispersions

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5786 Synthesis and Characterization of Graphene Composites with Application for Sustainable Energy

Authors: Daniel F. Sava, Anton Ficai, Bogdan S. Vasile, Georgeta Voicu, Ecaterina Andronescu

Abstract:

The energy crisis and environmental contamination are very serious problems, therefore searching for better and sustainable renewable energy is a must. It is predicted that the global energy demand will double until 2050. Solar water splitting and photocatalysis are considered as one of the solutions to these issues. The use of oxide semiconductors for solar water splitting and photocatalysis started in 1972 with the experiments of Fujishima and Honda on TiO2 electrodes. Since then, the evolution of nanoscience and characterization methods leads to a better control of size, shape and properties of materials. Although the past decade advancements are astonishing, for these applications the properties have to be controlled at a much finer level, allowing the control of charge-carrier lives, energy level positions, charge trapping centers, etc. Graphene has attracted a lot of attention, since its discovery in 2004, due to the excellent electrical, optical, mechanical and thermal properties that it possesses. These properties make it an ideal support for photocatalysts, thus graphene composites with oxide semiconductors are of great interest. We present in this work the synthesis and characterization of graphene-related materials and oxide semiconductors and their different composites. These materials can be used in constructing devices for different applications (batteries, water splitting devices, solar cells, etc), thus showing their application flexibility. The synthesized materials are different morphologies and sizes of TiO2, ZnO and Fe2O3 that are obtained through hydrothermal, sol-gel methods and graphene oxide which is synthesized through a modified Hummer method and reduced with different agents. Graphene oxide and the reduced form could also be used as a single material for transparent conductive films. The obtained single materials and composites were characterized through several methods: XRD, SEM, TEM, IR spectroscopy, RAMAN, XPS and BET adsorption/desorption isotherms. From the results, we see the variation of the properties with the variation of synthesis parameters, size and morphology of the particles.

Keywords: composites, graphene, hydrothermal, renewable energy

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5785 Similitude for Thermal Scale-up of a Multiphase Thermolysis Reactor in the Cu-Cl Cycle of a Hydrogen Production

Authors: Mohammed W. Abdulrahman

Abstract:

The thermochemical copper-chlorine (Cu-Cl) cycle is considered as a sustainable and efficient technology for a hydrogen production, when linked with clean-energy systems such as nuclear reactors or solar thermal plants. In the Cu-Cl cycle, water is decomposed thermally into hydrogen and oxygen through a series of intermediate reactions. This paper investigates the thermal scale up analysis of the three phase oxygen production reactor in the Cu-Cl cycle, where the reaction is endothermic and the temperature is about 530 oC. The paper focuses on examining the size and number of oxygen reactors required to provide enough heat input for different rates of hydrogen production. The type of the multiphase reactor used in this paper is the continuous stirred tank reactor (CSTR) that is heated by a half pipe jacket. The thermal resistance of each section in the jacketed reactor system is studied to examine its effect on the heat balance of the reactor. It is found that the dominant contribution to the system thermal resistance is from the reactor wall. In the analysis, the Cu-Cl cycle is assumed to be driven by a nuclear reactor where two types of nuclear reactors are examined as the heat source to the oxygen reactor. These types are the CANDU Super Critical Water Reactor (CANDU-SCWR) and High Temperature Gas Reactor (HTGR). It is concluded that a better heat transfer rate has to be provided for CANDU-SCWR by 3-4 times than HTGR. The effect of the reactor aspect ratio is also examined in this paper and is found that increasing the aspect ratio decreases the number of reactors and the rate of decrease in the number of reactors decreases by increasing the aspect ratio. Finally, a comparison between the results of heat balance and existing results of mass balance is performed and is found that the size of the oxygen reactor is dominated by the heat balance rather than the material balance.

Keywords: sustainable energy, clean energy, Cu-Cl cycle, heat transfer, hydrogen, oxygen

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5784 Electrochemical Behaviour of 2014 and 2024 Al-Cu-Mg Alloys of Various Tempers

Authors: K. S. Ghosh, Sagnik Bose, Kapil Tripati

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Potentiodynamic polarization studies carried out on AA2024 and AA2014 Al-Cu-Mg alloys of various tempers in 3.5 wt. % NaCl and in 3.5 wt. % NaCl + 1.0 % H2O2 solution characteristic E-i curves. Corrosion potential (Ecorr) value has shifted towards more negative potential with the increase of artificial aging time. The Ecorr value for the alloy tempers has also shifted anodically in presence of H2O2 in 3.5 % NaCl solution. Further, passivity phenomenon has been observed in all the alloy tempers when tested in 3.5 wt. % NaCl solution at pH 12. Stress corrosion cracking (SCC) behaviour of friction stir weld (FSW) joint of AA2014 alloy has been studied bu slow strain rate test (SSRT) in 3.5 wt. % NaCl solution. Optical micrographs of the corroded surfaces of polarised samples showed general corrosion, extensive pitting and intergranular corrosion as well. Further, potentiodynamic cyclic polarization curves displayed wide hysteresis loop indicating that the alloy tempers are susceptible to pit growth damage. Attempts have been made to explain the variation of observed electrochemical and SCC behaviour of the alloy tempers and the electrolyte conditions with the help of microstructural features.

Keywords: AA 2014 and AA 2024 Al-C-Mg alloy, artificial ageing, potentiodynamic polarization, TEM micrographs, stress corrosion cracking (SCC)

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5783 Reliability Study of Steel Headed Stud Shear Connector Exposed to Fire

Authors: Idris Haruna Muhammad, Okorie Austine Uche

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This paper presents a study on reliability of shear connector exposed to fire situation in accordance with Eurocode 4. The reliability analysis i reliability analysis is based on First Order Second Moment Integration Technique (FOSMIT) using FORM 5. Performance functions for shear connector are derived for normal and under fire condition and their implied safety levels are evaluated. Four (4) design variables which include ultimate tensile strength, diameter of the stud, temperature and span of the steel beam are treated as random variables with their statistical characteristic adopted from literature. Results show that for normal condition the β – value decrease from 7.95 to 5.43 which show it is conservative in safety level for normal condition. Under fire condition, β – value decrease from 2.88 to – 0.32 with corresponding load ratio of 0.2 to 1.2. It was also shown from sensitivity assessment, that the temperature and span of the beam decrease with increase in their β – values while ultimate tensile strength and diameter of the stud increase with increase in their β – values for a given load ratio of 0.2 to 1.2.

Keywords: Composite steel beam, Fire condition, Shear stud, Sensitivity study

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5782 A Comparative, Epidemiological Study of Acute Renal Colic Presentations to Major Academic Emergency Departments in Doha, Qatar and Melbourne, Australia

Authors: Sameer A. Pathan, Biswadev Mitra, Zain A. Bhutta, Isma Qureshi, Elle Spencer, Asmaa A. Hameed, Sana Nadeem, Ramsha Tahir, Shahzad Anjum, Peter A. Cameron

Abstract:

Background: This study aimed to compare epidemiology, clinical presentations, management and outcomes of renal colic presentations in two major academic centers and discuss potential implications of these results for the applicability of current evidence in the management of renal colic. Methods: We undertook a retrospective cohort study of patients with renal colic who presented to the Hamad General Hospital Emergency Department (HGH-ED), Qatar, and The Alfred ED, Melbourne, Australia, during a period of one year from August 1, 2012, to July 3, 2013. Cases were identified using ICD-9-CM codes, and an electronic template was used to record the data on predefined clinical variables. Results: A total of 12,223 from the HGH-ED and 384 from The Alfred ED were identified as renal colic presentations during the study period. The rate of renal colic presentations at the HGH-ED was 27.9 per 1000 ED visits compared to 6.7 per 1000 ED visits at The Alfred ED. Patients presenting to the HGH-ED were significantly younger [34.9 years (29.0- 43.4) than The Alfred ED [48 years (37-60); P < 0.001]. The median stone size was larger in the HGH-ED group [6 (4-8) mm] versus The Alfred ED group [4 (3-6) mm, P < 0.001]. The intervention rate in the stone-positive population was significantly higher in the HGH-ED group as opposed to The Alfred ED group (38.7% versus 11.9%, p<0.001). At the time of discharge, The Alfred ED group received less analgesic prescriptions (55.8% versus 83.5%, P < 0.001) and more tamsulosin prescriptions (25.3% versus 11.7%, P < 0.001). Conclusions: Renal colic presentations to the HGH-ED, Qatar, were younger, with larger stone size, compared to The Alfred ED, whereas, medical expulsion therapy use was higher at the Alfred ED. Differences in epidemiology should be considered while tailoring strategies for effective management of patients with renal colic in the given setting.

Keywords: kidney stones, urolithiasis, nephrolithiasis, renal colic, epidemiology

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5781 Ultrasound Therapy: Amplitude Modulation Technique for Tissue Ablation by Acoustic Cavitation

Authors: Fares A. Mayia, Mahmoud A. Yamany, Mushabbab A. Asiri

Abstract:

In recent years, non-invasive Focused Ultrasound (FU) has been utilized for generating bubbles (cavities) to ablate target tissue by mechanical fractionation. Intensities >10 kW/cm² are required to generate the inertial cavities. The generation, rapid growth, and collapse of these inertial cavities cause tissue fractionation and the process is called Histotripsy. The ability to fractionate tissue from outside the body has many clinical applications including the destruction of the tumor mass. The process of tissue fractionation leaves a void at the treated site, where all the affected tissue is liquefied to particles at sub-micron size. The liquefied tissue will eventually be absorbed by the body. Histotripsy is a promising non-invasive treatment modality. This paper presents a technique for generating inertial cavities at lower intensities (< 1 kW/cm²). The technique (patent pending) is based on amplitude modulation (AM), whereby a low frequency signal modulates the amplitude of a higher frequency FU wave. Cavitation threshold is lower at low frequencies; the intensity required to generate cavitation in water at 10 kHz is two orders of magnitude lower than the intensity at 1 MHz. The Amplitude Modulation technique can operate in both continuous wave (CW) and pulse wave (PW) modes, and the percentage modulation (modulation index) can be varied from 0 % (thermal effect) to 100 % (cavitation effect), thus allowing a range of ablating effects from Hyperthermia to Histotripsy. Furthermore, changing the frequency of the modulating signal allows controlling the size of the generated cavities. Results from in vitro work demonstrate the efficacy of the new technique in fractionating soft tissue and solid calcium carbonate (Chalk) material. The technique, when combined with MR or Ultrasound imaging, will present a precise treatment modality for ablating diseased tissue without affecting the surrounding healthy tissue.

Keywords: focused ultrasound therapy, histotripsy, inertial cavitation, mechanical tissue ablation

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5780 Detailed Microzonation Studies around Denizli, Turkey

Authors: A. Aydin, E. Akyol, N. Soyatik

Abstract:

This study has been presented which is a detailed work of seismic microzonation of the city center. For seismic microzonation area of 225 km2 has been selected as the study area. MASW (Multichannel analysis of surface wave) and seismic refraction methods have been used to generate one-dimensional shear wave velocity profile at 250 locations and two-dimensional profile at 60 locations. These shear wave velocities are used to estimate equivalent shear wave velocity in the study area at every 2 and 5 m intervals up to a depth of 60 m. Levels of equivalent shear wave velocity of soil are used the classified of the study area. After the results of the study, it must be considered as components of urban planning and building design of Denizli and the application and use of these results should be required and enforced by municipal authorities.

Keywords: seismic microzonation, liquefaction, land use management, seismic refraction

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5779 Thermal and Dielectric Breakdown Criterium for Low Voltage Switching Devices

Authors: Thomas Merciris, Mathieu Masquere, Yann Cressault, Pascale Petit

Abstract:

The goal of an alternative current (AC) switching device is to allow the arc (created during the opening phase of the contacts) to extinguish at the current zero. The plasma temperature rate of cooling down, the electrical characteristic of the arc (current-voltage), and the rise rate of the transient recovery voltage (TRV) are critical parameters which influence the performance of a switching device. To simulate the thermal extinction of the arc and to obtain qualitative data on the processes responsible for this phenomenon, a 1D MHD fluid model in the air was developed and coupled to an external electric circuit. After thermal extinction, the dielectric strength of the hot air (< 4kK) was then estimated by the Bolsig+ software and the critical electric fields method with the temperature obtained by the MHD simulation. The influence of copper Cu and silver Ag vapors was investigated on the thermal and dielectric part of the simulation with various current forms (100A to 1kA). Finally, those values of dielectric strength have been compared to the experimental values obtained in the case of two separating silver contacts. The preliminary results seem to indicate the dielectric strength after multiples hundreds of microseconds is the same order of magnitude as experimentally found.

Keywords: MHD simulation, dielectric recovery, Bolsig+, silver vapors, copper vapors, breakers, electric arc

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5778 Analytical Solution of Non–Autonomous Discrete Non-Linear Schrodinger Equation With Saturable Non-Linearity

Authors: Mishu Gupta, Rama Gupta

Abstract:

It has been elucidated here that non- autonomous discrete non-linear Schrödinger equation is associated with saturable non-linearity through photo-refractive media. We have investigated the localized solution of non-autonomous saturable discrete non-linear Schrödinger equations. The similarity transformation has been involved in converting non-autonomous saturable discrete non-linear Schrödinger equation to constant-coefficient saturable discrete non-linear Schrödinger equation (SDNLSE), whose exact solution is already known. By back substitution, the solution of the non-autonomous version has been obtained. We have analysed our solution for the hyperbolic and periodic form of gain/loss term, and interesting results have been obtained. The most important characteristic role is that it helps us to analyse the propagation of electromagnetic waves in glass fibres and other optical wave mediums. Also, the usage of SDNLSE has been seen in tight binding for Bose-Einstein condensates in optical mediums. Even the solutions are interrelated, and its properties are prominently used in various physical aspects like optical waveguides, Bose-Einstein (B-E) condensates in optical mediums, Non-linear optics in photonic crystals, and non-linear kerr–type non-linearity effect and photo refracting medium.

Keywords: B-E-Bose-Einstein, DNLSE-Discrete non linear schrodinger equation, NLSE-non linear schrodinger equation, SDNLSE - saturable discrete non linear Schrodinger equation

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5777 Using Deep Learning in Lyme Disease Diagnosis

Authors: Teja Koduru

Abstract:

Untreated Lyme disease can lead to neurological, cardiac, and dermatological complications. Rapid diagnosis of the erythema migrans (EM) rash, a characteristic symptom of Lyme disease is therefore crucial to early diagnosis and treatment. In this study, we aim to utilize deep learning frameworks including Tensorflow and Keras to create deep convolutional neural networks (DCNN) to detect images of acute Lyme Disease from images of erythema migrans. This study uses a custom database of erythema migrans images of varying quality to train a DCNN capable of classifying images of EM rashes vs. non-EM rashes. Images from publicly available sources were mined to create an initial database. Machine-based removal of duplicate images was then performed, followed by a thorough examination of all images by a clinician. The resulting database was combined with images of confounding rashes and regular skin, resulting in a total of 683 images. This database was then used to create a DCNN with an accuracy of 93% when classifying images of rashes as EM vs. non EM. Finally, this model was converted into a web and mobile application to allow for rapid diagnosis of EM rashes by both patients and clinicians. This tool could be used for patient prescreening prior to treatment and lead to a lower mortality rate from Lyme disease.

Keywords: Lyme, untreated Lyme, erythema migrans rash, EM rash

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5776 Investigating Sediment-Bound Chemical Transport in an Eastern Mediterranean Perennial Stream to Identify Priority Pollution Sources on a Catchment Scale

Authors: Felicia Orah Rein Moshe

Abstract:

Soil erosion has become a priority global concern, impairing water quality and degrading ecosystem services. In Mediterranean climates, following a long dry period, the onset of rain occurs when agricultural soils are often bare and most vulnerable to erosion. Early storms transport sediments and sediment-bound pollutants into streams, along with dissolved chemicals. This results in loss of valuable topsoil, water quality degradation, and potentially expensive dredged-material disposal costs. Information on the provenance of fine sediment and priority sources of adsorbed pollutants represents a critical need for developing effective control strategies aimed at source reduction. Modifying sediment traps designed for marine systems, this study tested a cost-effective method to collect suspended sediments on a catchment scale to characterize stream water quality during first-flush storm events in a flashy Eastern Mediterranean coastal perennial stream. This study investigated the Kishon Basin, deploying sediment traps in 23 locations, including 4 in the mainstream and one downstream in each of 19 tributaries, enabling the characterization of sediment as a vehicle for transporting chemicals. Further, it enabled direct comparison of sediment-bound pollutants transported during the first-flush winter storms of 2020 from each of 19 tributaries, allowing subsequent ecotoxicity ranking. Sediment samples were successfully captured in 22 locations. Pesticides, pharmaceuticals, nutrients, and metal concentrations were quantified, identifying a total of 50 pesticides, 15 pharmaceuticals, and 22 metals, with 16 pesticides and 3 pharmaceuticals found in all 23 locations, demonstrating the importance of this transport pathway. Heavy metals were detected in only one tributary, identifying an important watershed pollution source with immediate potential influence on long-term dredging costs. Simultaneous sediment sampling at first flush storms enabled clear identification of priority tributaries and their chemical contributions, advancing a new national watershed monitoring approach, facilitating strategic plan development based on source reduction, and advancing the goal of improving the farm-stream interface, conserving soil resources, and protecting water quality.

Keywords: adsorbed pollution, dredged material, heavy metals, suspended sediment, water quality monitoring

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5775 RPM-Synchronous Non-Circular Grinding: An Approach to Enhance Efficiency in Grinding of Non-Circular Workpieces

Authors: Matthias Steffan, Franz Haas

Abstract:

The production process grinding is one of the latest steps in a value-added manufacturing chain. Within this step, workpiece geometry and surface roughness are determined. Up to this process stage, considerable costs and energy have already been spent on components. According to the current state of the art, therefore, large safety reserves are calculated in order to guarantee a process capability. Especially for non-circular grinding, this fact leads to considerable losses of process efficiency. With present technology, various non-circular geometries on a workpiece must be grinded subsequently in an oscillating process where X- and Q-axis of the machine are coupled. With the approach of RPM-Synchronous Noncircular Grinding, such workpieces can be machined in an ordinary plung grinding process. Therefore, the workpieces and the grinding wheels revolutionary rate are in a fixed ratio. A non-circular grinding wheel is used to transfer its geometry onto the workpiece. The authors use a worldwide unique machine tool that was especially designed for this technology. Highest revolution rates on the workpiece spindle (up to 4500 rpm) are mandatory for the success of this grinding process. This grinding approach is performed in a two-step process. For roughing, a highly porous vitrified bonded grinding wheel with medium grain size is used. It ensures high specific material removal rates for efficiently producing the non-circular geometry on the workpiece. This process step is adapted by a force control algorithm, which uses acquired data from a three-component force sensor located in the dead centre of the tailstock. For finishing, a grinding wheel with a fine grain size is used. Roughing and finishing are performed consecutively among the same clamping of the workpiece with two locally separated grinding spindles. The approach of RPM-Synchronous Noncircular Grinding shows great efficiency enhancement in non-circular grinding. For the first time, three-dimensional non-circular shapes can be grinded that opens up various fields of application. Especially automotive industries show big interest in the emerging trend in finishing machining.

Keywords: efficiency enhancement, finishing machining, non-circular grinding, rpm-synchronous grinding

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5774 The Impact of Shifting Trading Pattern from Long-Haul to Short-Sea to the Car Carriers’ Freight Revenues

Authors: Tianyu Wang, Nikita Karandikar

Abstract:

The uncertainty around cost, safety, and feasibility of the decarbonized shipping fuels has made it increasingly complex for the shipping companies to set pricing strategies and forecast their freight revenues going forward. The increase in the green fuel surcharges will ultimately influence the automobile’s consumer prices. The auto shipping demand (ton-miles) has been gradually shifting from long-haul to short-sea trade over the past years following the relocation of the original equipment manufacturer (OEM) manufacturing to regions such as South America and Southeast Asia. The objective of this paper is twofold: 1) to investigate the car-carriers freight revenue development over the years when the trade pattern is gradually shifting towards short-sea exports 2) to empirically identify the quantitative impact of such trade pattern shifting to mainly freight rate, but also vessel size, fleet size as well as Green House Gas (GHG) emission in Roll on-Roll Off (Ro-Ro) shipping. In this paper, a model of analyzing and forecasting ton-miles and freight revenues for the trade routes of AS-NA (Asia to North America), EU-NA (Europe to North America), and SA-NA (South America to North America) is established by deploying Automatic Identification System (AIS) data and the financial results of a selected car carrier company. More specifically, Wallenius Wilhelmsen Logistics (WALWIL), the Norwegian Ro-Ro carrier listed on Oslo Stock Exchange, is selected as the case study company in this paper. AIS-based ton-mile datasets of WALWIL vessels that are sailing into North America region from three different origins (Asia, Europe, and South America), together with WALWIL’s quarterly freight revenues as reported in trade segments, will be investigated and compared for the past five years (2018-2022). Furthermore, ordinary‐least‐square (OLS) regression is utilized to construct the ton-mile demand and freight revenue forecasting. The determinants of trade pattern shifting, such as import tariffs following the China-US trade war and fuel prices following the 0.1% Emission Control Areas (ECA) zone requirement after IMO2020 will be set as key variable inputs to the machine learning model. The model will be tested on another newly listed Norwegian Car Carrier, Hoegh Autoliner, to forecast its 2022 financial results and to validate the accuracy based on its actual results. GHG emissions on the three routes will be compared and discussed based on a constant emission per mile assumption and voyage distances. Our findings will provide important insights about 1) the trade-off evaluation between revenue reduction and energy saving with the new ton-mile pattern and 2) how the trade flow shifting would influence the future need for the vessel and fleet size.

Keywords: AIS, automobile exports, maritime big data, trade flows

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5773 Lean Environmental Management Integration System (LEMIS) Framework Development

Authors: A. P. Puvanasvaran, Suresh A. L. Vasu, N. Norazlin

Abstract:

The Lean Environmental Management Integration System (LEMIS) framework development is integration between lean core element and ISO 14001. The curiosity on the relationship between continuous improvement and sustainability of lean implementation has influenced this study toward LEMIS. Characteristic of ISO 14001 standard clauses and core elements of lean principles are explored from past studies and literature reviews. Survey was carried out on ISO 14001 certified companies to examine continual improvement by implementing the ISO 14001 standard. The study found that there is a significant and positive relationship between Lean Principles: value, value stream, flow, pull and perfection with the ISO 14001 requirements. LEMIS is significant to support the continuous improvement and sustainability. The integration system can be implemented to any manufacturing company. It gives awareness on the importance on why organizations need to sustain its Environmental management system. At the meanwhile, the lean principle can be adapted in order to streamline daily activities of the company. Throughout the study, it had proven that there is no sacrifice or trade-off between lean principles with ISO 14001 requirements. The framework developed in the study can be further simplified in the future, especially the method of crossing each sub requirements of ISO 14001 standard with the core elements of Lean principles in this study.

Keywords: LEMIS, ISO 14001, integration, framework

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5772 Probabilistic Analysis of Fiber-Reinforced Infinite Slopes

Authors: Assile Abou Diab, Shadi Najjar

Abstract:

Fiber-reinforcement is an effective soil improvement technique for applications involving the prevention of shallow failures on the slope face and the repair of existing slope failures. A typical application is the stabilization of cohesionless infinite slopes. The objective of this paper is to present a probabilistic, reliability-based methodology (based on Monte Carlo simulations) for the design of a practical fiber-reinforced cohesionless infinite slope, taking into consideration the impact of various sources of uncertainty. Recommendations are made regarding the required factors of safety that need to be used to achieve a given target reliability level. These factors of safety could differ from the traditional deterministic factor of safety.

Keywords: factor of safety, fiber reinforcement, infinite slope, reliability-based design, uncertainty

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5771 Analysis of the Torque Required for Mixing LDPE with Natural Fibre and DCP

Authors: A. E. Delgado, W. Aperador

Abstract:

This study evaluated the incidence of concentrated natural fibre, as well as the effects of adding a crosslinking agent on the torque when those components are mixed with low density polyethylene (LDPE). The natural fibre has a particle size of between 0.8-1.2mm and a moisture content of 0.17%. An internal mixer was used to measure the torque required to mix the polymer with the fibre. The effect of the fibre content and crosslinking agent on the torque was also determined. A change was observed in the morphology of the mixes using SEM differential scanning microscopy.

Keywords: WPC, DCP, LDPE, natural fibre, torque

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5770 Energy Efficient Clustering with Adaptive Particle Swarm Optimization

Authors: KumarShashvat, ArshpreetKaur, RajeshKumar, Raman Chadha

Abstract:

Wireless sensor networks have principal characteristic of having restricted energy and with limitation that energy of the nodes cannot be replenished. To increase the lifetime in this scenario WSN route for data transmission is opted such that utilization of energy along the selected route is negligible. For this energy efficient network, dandy infrastructure is needed because it impinges the network lifespan. Clustering is a technique in which nodes are grouped into disjoints and non–overlapping sets. In this technique data is collected at the cluster head. In this paper, Adaptive-PSO algorithm is proposed which forms energy aware clusters by minimizing the cost of locating the cluster head. The main concern is of the suitability of the swarms by adjusting the learning parameters of PSO. Particle Swarm Optimization converges quickly at the beginning stage of the search but during the course of time, it becomes stable and may be trapped in local optima. In suggested network model swarms are given the intelligence of the spiders which makes them capable enough to avoid earlier convergence and also help them to escape from the local optima. Comparison analysis with traditional PSO shows that new algorithm considerably enhances the performance where multi-dimensional functions are taken into consideration.

Keywords: Particle Swarm Optimization, adaptive – PSO, comparison between PSO and A-PSO, energy efficient clustering

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5769 A Study on the Relationships among Teacher Empowerment, Professional Commitment and School Effectiveness

Authors: S. C. Lin, W. F. Hung, W. W. Cheng

Abstract:

Teacher empowerment was regarded as investing teachers with the right to participate in the determination of school goals and policies and to exercise professional judgment about what and how to teach. Professional commitment was considered as a person’s belief in and acceptance of the values of his or her chosen occupation or line of work, and a willingness to maintain membership in that occupation. An effective school has been defined as one in which students’ progress further than might be expected from consideration of its intake. An effective school thus adds extra value to its students' outcomes, in comparison with other schools serving similar intakes. A number of literature from various countries explored that teacher empowerment and professional commitment significantly influenced school effectiveness. However, there lacked more empirical studies to examine the relationships among them. Hence, this study was to explore the relationships among teacher empowerment, professional commitment and school effectiveness in junior high schools in Taiwan. Samples were seven hundred and five junior high school teachers selected from Taichung City, Changhua County and Nantou County. Questionnaire was applied to collect data. Data were analyzed by using descriptive statistics, t-test, one-way ANOVA, Pearson’s product-moment correlation, and multiple regression analysis. The findings of this study were as follows: First, the overall performances of teachers’ perceptions of teacher empowerment, teacher professional commitment and school effectiveness were above average. Second, the teachers’ perceptions of teacher empowerment were significant different in gender, designated duty, and school size. Third, the teachers’ perceptions of teacher professional commitment were significant different in gender, designated duty, and school size. Fourth, the teachers’ perceptions of school effectiveness were significant different in designated duty. Fifth, teacher empowerment was mid-positively correlation by teacher professional commitment. Sixth, there was mid-positively correlation between teacher empowerment and school effectiveness. Seventh, there was mid-positively correlation between teacher professional commitment and school effectiveness. Eighth, Teacher empowerment and professional commitment could significantly predict school effectiveness. Based on the findings of this study, the study proposed some suggestions for educational authorities, schools, teachers, and future studies as well.

Keywords: junior high school teacher, teacher empowerment, teacher professional commitment, school effectiveness

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5768 Exploring the 1,3-Dipolar Cycloaddition Reaction between Nitrilimine and 6-Methyl-4,5-dihydropyridazin-3(2h)-one through MEDT and Molecular Docking Analysis

Authors: Zineb Ouahdi

Abstract:

Spirocyclic compound derivatives, with their unique heterocyclic motifs, serve as a continual source of inspiration in the pursuit of developing potential therapeutic agents. These compounds are diverse in their chemical structures; some have fully saturated skeletons, while others are partially unsaturated. Nevertheless, these compounds share a characteristic feature with natural products - the presence of at least one heteroatom in one of their rings. The inclusion of a C = O dipolarophile in pyridazinones imparts an exciting aspect for 1,3-dipolar cycloaddition reactions, the focal point of our study. Our research has involved a detailed theoretical investigation of the reaction between ethyl (Z)-2-bromo-2-(2-(p-tolyl)hydrazono)acetate and 6-methyl-4,5-dihydropyridazine-3(2H)-one. This has been accomplished using the DFT/B3LYP/6-31g(d,p) method, intending to illuminate the chemical pathway of this reaction. The chemical reactivity theories we used for this purpose included FMO, TS, and local and global indices derived from conceptual DFT. The theoretical framework outlined in this study allowed us to propose a reaction mechanism for cycloaddition reactions. It also enabled the identification of the potential activities of the analyzed compounds (P1, P2, P3, P4, P5, and P6) against the major protease of the coronavirus disease (COVID-19). This was achieved using various computational tools, including AutoDock Tools, Autodock Vina, Autodock 4, and PYRX.

Keywords: MEDT, pyridazin, cycloaddition, FMO, DFT, docking

Procedia PDF Downloads 84