Search results for: fundamental frequencies

Authors: Malak M. Shatnawi

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Infrastructure is the fundamental facility that plays an important part in socio-economic development for modern societies, if such sector is well planned, managed by decision makers in a way that is compatible with the population growth, safety, and national security needs; it will enrich progress, prosperity, awareness, social and economic welfare for any country. Infrastructure is the most important aspect of life because it can provide materials, products, and services that will improve and facilitate living conditions and maintain sustainability at the same time, and in order to study critical infrastructure, in general, we must think sustainability. Otherwise there will be a significant gap. The planning processes for sustainability include urban infrastructure and public transportation are considered the most important sectors for economic development for both developed and developing countries as they are linked to the civilizational and urban development, meanwhile, choosing the appropriate transportation mode that will provide a good level of service, and increase the satisfaction of the potential users is a difficult task. This research paper tries to assess where is Jordan located vs. each transportation sustainability dimensions in aspects related to social, economic and environmental dimensions based on (Zietsman et al. 2006) adopted model for sustainability transportation infrastructure. Measures of performance indicators for each dimensional goal were traced and supported with needed data, figures and statistical findings. The study uses analytical, descriptive style and methodology based on different references and previous studies from secondary data sources to support the case. Recommendations for enhancing sustainability were concluded, and future reform directions were proposed which can be applied to Jordan and generalized for other developing countries with similar circumstances.

Keywords: infrastructure transportation sustainability, economic, social, environmental

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Authors: Olalekan Adekola, Margaret Gatonye, Paul Orina

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The growing demand for farmed fish by underdeveloped and developing countries as a means of contributing positively towards eradication of hunger, food insecurity, and malnutrition for their fast growing populations has implications to the environment. Likewise, climate change poses both an immediate and future threat to local fish production with capture fisheries already experiencing a global decline. This not only raises fundamental questions concerning how aquaculture practices affect the environment, but also how ready are aquaculture farmers to adapt to climate related hazards. This paper assesses existing aquaculture practices and approaches to adapting to climate hazards in Kenya, where aquaculture has grown rapidly since the year 2009. The growth has seen rise in aquaculture set ups mainly along rivers and streams, importation of seed and feed and intensification with possible environmental implications. The aquaculture value chain in the context of climate change and their implication for practice is further investigated, and the strategies necessary for an improved implementation of resilient aquaculture system in Kenya is examined. Data for the study are collected from interviews, questionnaires, two workshops and document analysis. Despite acclaimed nutritional benefit of fish consumption in Kenya, poor management of effluents enriched with nitrogen, phosphorus, organic matter, and suspended solids has implications not just on the ecosystem, goods, and services, but is also potential source of resource-use conflicts especially in downstream communities and operators in the livestock, horticulture, and industrial sectors. The study concluded that aquaculture focuses on future orientation, climate resilient infrastructure, appropriate site selection and invest on biosafety as the key sustainable strategies against climate hazards.

Keywords: aquaculture, resilience, environment, strategies, Kenya

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Authors: Beatriz Muñiz Cano, J. Ripoll Sau, D. Pacile, P. M. Sheverdyaeva, P. Moras, J. Camarero, R. Miranda, M. Garnica, M. A. Valbuena

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Graphene, in its pristine state, is a semiconductor with a zero band gap and massless Dirac fermions carriers, which conducts electrons like a metal. Nevertheless, the absence of a bandgap makes it impossible to control the material’s electrons, something that is essential to perform on-off switching operations in transistors. Therefore, it is necessary to generate a finite gap in the energy dispersion at the Dirac point. Intense research has been developed to engineer band gaps while preserving the exceptional properties of graphene, and different strategies have been proposed, among them, quantum confinement of 1D nanoribbons or the introduction of super periodic potential in graphene. Besides, in the context of developing new 2D materials and Van der Waals heterostructures, with new exciting emerging properties, as 2D transition metal chalcogenides monolayers, it is fundamental to know any possible interaction between chalcogenide atoms and graphene-supporting substrates. In this work, we report on a combined Scanning Tunneling Microscopy (STM), Low Energy Electron Diffraction (LEED), and Angle-Resolved Photoemission Spectroscopy (ARPES) study on a new superstructure when Te is evaporated (and intercalated) onto graphene over Ir(111). This new superstructure leads to the electronic doping of the Dirac cone while the linear dispersion of massless Dirac fermions is preserved. Very interestingly, our ARPES measurements evidence a large band gap (~400 meV) at the Dirac point of graphene Dirac cones below but close to the Fermi level. We have also observed signatures of the Dirac point binding energy being tuned (upwards or downwards) as a function of Te coverage.

Keywords: angle resolved photoemission spectroscopy, ARPES, graphene, spintronics, spin-orbitronics, 2D materials, transition metal dichalcogenides, TMDCs, TMDs, LEED, STM, quantum materials

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Authors: Marouen Dghim, Mohsen Ferchichi

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The effect of synthetic jet actuation on the roll-up and the development of a wing tip vortex downstream a square-tipped rectangular wing was investigated experimentally using hotwire anemometry. The wing is equipped with a hallow cavity designed to generate a high aspect ratio synthetic jets blowing at an angles with respect to the spanwise direction. The structure of the wing tip vortex under the effect of fluidic actuation was examined at a chord Reynolds number Re_c=8×10^4. An extensive qualitative study on the effect of actuation on the spanwise pressure distribution at c⁄4 was achieved using pressure scanner measurements in order to determine the optimal actuation parameters namely, the blowing momentum coefficient, Cμ, and the non-dimensionalized actuation frequency, F^+. A qualitative study on the effect of actuation parameters on the spanwise pressure distribution showed that optimal actuation frequencies of the synthetic jet were found within the range amplified by both long and short wave instabilities where spanwise pressure coefficients exhibited a considerable decrease by up to 60%. The vortex appeared larger and more diffuse than that of the natural vortex case. Operating the synthetic jet seemed to introduce unsteadiness and turbulence into the vortex core. Based on the ‘a priori’ optimal selected parameters, results of the hotwire wake survey indicated that the actuation achieved a reduction and broadening of the axial velocity deficit. A decrease in the peak tangential velocity associated with an increase in the vortex core radius was reported as a result of the accelerated radial transport of angular momentum. Peak vorticity level near the core was also found to be largely diffused as a direct result of the increased turbulent mixing within the vortex. The wing tip vortex a exhibited a reduced strength and a diffused core as a direct result of increased turbulent mixing due to the presence of turbulent small scale vortices within its core. It is believed that the increased turbulence within the vortex due to the synthetic jet control was the main mechanism associated with the decreased strength and increased size of the wing tip vortex as it evolves downstream. A comparison with a ‘non-optimal’ case was included to demonstrate the effectiveness of selecting the appropriate control parameters. The Synthetic Jet will be operated at various actuation configurations and an extensive parametric study is projected to determine the optimal actuation parameters.

Keywords: flow control, hotwire anemometry, synthetic jet, wing tip vortex

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Authors: Roya Bakhtiar, Alireza Abdolmohammadi, Hadi Hajarian, Zahra Nikousefat, Davood, Kalantar-Neyestanaki

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The objective of the present study was to determine the polymorphism in the leptin (332G>A) and its association with biometric traits in Sanjabi sheep. For this purpose, blood samples from 96 rams were taken, and tail length, width tail, circumference tail, body length, body width, and height were simultaneously recorded. PCR was performed using specific primer to amplify 463 bp fragment including exon 3 of leptin gene, and PCR products were digested by Cail restriction enzymes. The 332G>A (at 332th nucleotide of exon 3 leptin gene) that caused an amino acid change from Arg to Gln was detected by Cail (CAGNNNCTG) endonuclease, as the endonuclease cannot cut this region if G nucleotide is located in this position. Three genotypes including GG (463), GA (463, 360and 103 bp) and GG (360 bp and 103 bp) were identified after digestion by enzyme. The estimated frequencies of three genotypes including GG, GA, and AA for 332G>A locus were 0.68, 0.29 and 0.03 and those were 0.18 and 0.82 for A and G alleles, respectively. In the current study, chi-square test indicated that 332G>A positions did not deviate from the Hardy–Weinberg (HW) equilibrium. The most important reason to show HW equation was that samples used in this study belong to three large local herds with a traditional breeding system having random mating and without selection. Shannon index amount was calculated which represent an average genetic variation in Sanjabi rams. Also, heterozygosity estimated by Nei index indicated that genetic diversity of mutation in the leptin gene is moderate. Leptin gene polymorphism in the 332G>A had significant effect on body length (P<0.05) trait, and individuals with GA genotype had significantly the higher body length compared to other individuals. Although animals with GA genotype had higher body width, this difference was not statistically significant (P>0.05). This non-synonymous SNP resulted in different amino acid changes at codon positions111(R/Q). As leptin activity is localized, at least in part, in domains between amino acid residues 106-1406, it is speculated that the detected SNP at position 332 may affect the activity of leptin and may lead to different biological functions. Based to our results, due to significant effect of leptin gene polymorphism on body size traits, this gene may be used a candidate gene for improving these traits.

Keywords: body size, Leptin gene, PCR-RFLP, Sanjabi sheep

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Authors: Daniel S. Gamba, Marc Sánchez, Javier Pérez, Juan J. Castillo, Juan A. Cabrera

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The conventional hydraulic braking system operates through the activation of a master cylinder and solenoid valves that distribute and regulate brake fluid flow, adjusting the pressure at each wheel to prevent locking during sudden braking. However, in recent years, there has been a significant increase in the integration of electronic units into various vehicle control systems. In this context, one of the technologies most recently researched is the Brake-by-wire system, which combines electronic, hydraulic, and mechanical technologies to manage braking. This proposal introduces the design and control of a Brake-by-wire system, which will be part of a fully electric and teleoperated vehicle. This vehicle will have independent four-wheel drive, braking, and steering systems. The vehicle will be operated by embedded controllers programmed into a Speedgoat test system, which allows programming through Simulink and real-time capabilities. The braking system comprises all mechanical and electrical components, a vehicle control unit (VCU), and an electronic control unit (ECU). The mechanical and electrical components include a permanent magnet synchronous motor from Odrive and its inverter, the mechanical transmission system responsible for converting torque into pressure, and the hydraulic system that transmits this pressure to the brake caliper. The VCU is responsible for controlling the pressure and communicates with the other components through the CAN protocol, minimizing response times. The ECU, in turn, transmits the information obtained by a sensor installed in the caliper to the central computer, enabling the control loop to continuously regulate pressure by controlling the motor's speed and current. To achieve this, tree controllers are used, operating in a nested configuration for effective control. Since the computer allows programming in Simulink, a digital model of the braking system has been developed in Simscape, which makes it possible to reproduce different operating conditions, faithfully simulate the performance of alternative brake control systems, and compare the results with data obtained in various real tests. These tests involve evaluating the system's response to sinusoidal and square wave inputs at different frequencies, with the results compared to those obtained from conventional braking systems.

Keywords: braking, CAN protocol, permanent magnet motor, pressure control

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Authors: Ernest Nweke

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This paper examines the changing trend in ownership of Mongolian companies and how this trend has influenced corporate governance mechanisms in Mongolian companies. A study of this magnitude is essential as it x-rays the systematic transformation of Mongolia’s corporate world from the public to private ownership and the tremendous impact it has had on firm governance mechanisms. Owing to Mongolia’s Soviet past, much of the companies in Mongolia were state-owned, state-directed and state-controlled resulting in serious inefficiencies in these companies. This scenario is antithetical to the economic growth and development of any nation as it is grossly at variance with the fundamental principles of good corporate governance that drive prosperity. Consequently, the Mongolian government has in the past decades fine-tuned government policy to prioritize private ownership, establishing various frameworks that will strengthen corporate governance structures in Mongolia. These efforts have paid off and gone a long way in changing the trend in the ownership of companies in Mongolia reversing the old order. The expectation locally and internationally is that companies in post-socialist Mongolia will be more closely aligned to generally accepted corporate governance mechanisms, generally improving company performance and ultimately returns to shareholders. To achieve the research objectives, the survey research method was employed utilizing a sample of seventy randomly selected listed companies representing 22% of Mongolian Stock Exchange listings. Research hypotheses formulated to guide the conduct of the study were tested using Chi-Square analysis, and results show that ownership trend has drastically changed in the post-socialist Mongolia leading to better corporate governance practices in Mongolian companies. This result has important policy implications.

Keywords: corporate disclosure, free market, private ownership, Mongolia

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Authors: Folorunsho J. O., Umar M. A.

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Access to potable water supply in both the rural and urban regions of the world has been neglected, and this has severely affected man and the aesthetics of the natural environment of man. This has further worsened the issue of diseases prevalence. This study considered the effects of inadequate domestic water supply on human health in selected neighbourhoods of Lokoja. The study used descriptive statistics such as relative frequencies, percentages and inferential statistics to analyse the data obtained through the use of structured questionnaire. The results revealed that the females and male constituted 56% and 44% of the respondents respectively; 62% of the respondents married and 32% are unmarried; respondents between ages 31 and 40 years constitute majority of the study population, while respondents with tertiary education constituted 35%, and those with secondary education were 32% of the total respondents. Furthermore, civil servants constituted 40% and unemployed 16% of the total respondents. In terms of monthly income, 40% of the respondents was found to earn between ₦31,000 - 40,000 monthly. On the perception of households on the availability and adequacy of domestic water supply, the study revealed that 64.7% of the respondents have pipe-borne water as their main source of water supply, with only 28.5% out of the 64.7% have pipe-borne water supply daily. On the relationship between water supply characteristics and health status among households, the result shows that 76% of the respondents perceived a strong relationship between water supply and health status. Cumulatively, 67% of the respondents confirm that both the quality and quantity of water supplied play a critical role in determining health status of residents of the study area. The respondents also reported skin diseases (96%), diarrhoea (96%), malaria (91%), cholera (67%), dysentery (67%), and respiratory diseases (67%) as the most perceived and experienced in the area, the disease rate in the prevalence order of malaria (81%), diarrhoea (61%), skin diseases (58%), cholera (34%), dysentery (31%) and respiratory disease (14%) respectively. Finally, the results further showed how households cope with inadequate water supply with 52% of the respondents confirm that they regularly treat their water before it was deployed for domestic uses, while 35%, 26%, 25%, 10% and 4% of the 52% respectively, adopted boiling, addition of alums, filtering with fabrics, chlorination and bleaching as the preferred treatment methods. The study thus recommended policy options that will aggressively launch adequate potable water supply infrastructure in the study area.Keywords: Potable Water, Supply, Human Health, Perception, Chlorination

Keywords: potable water, human health, perception, chlorination

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Authors: Florent Cerdan, Anne-Gaëlle Denay, Annette Roy, Jean-Claude Grandidier, Éric Laine

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The insulation of MarkIII membrane of the Liquid Natural Gas Carriers (LNGC) consists of a load- bearing system made of panels in reinforced polyurethane foam (R-PUF). During the shipping, the cargo containment shall be potentially subject to risk events which can be water leakage through the wall ballast tank. The aim of these present works is to further develop understanding of water transfer mechanisms and water effect on properties of R-PUF. This multi-scale approach contributes to improve the durability. Macroscale / Mesoscale Firstly, the use of the gravimetric technique has allowed to define, at room temperature, the water transfer mechanisms and kinetic diffusion, in the R-PUF. The solubility follows a first kinetic fast growing connected to the water absorption by the micro-porosity, and then evolves linearly slowly, this second stage is connected to molecular diffusion and dissolution of water in the dense membranes polyurethane. Secondly, in the purpose of improving the understanding of the transfer mechanism, the study of the evolution of the buoyant force has been established. It allowed to identify the effect of the balance of total and partial pressure of mixture gas contained in pores surface. Mesoscale / Microscale The differential scanning calorimetry (DSC) and Dynamical Mechanical Analysis (DMA), have been used to investigate the hydration of the hard and soft segments of the polyurethane matrix. The purpose was to identify the sensitivity of these two phases. It been shown that the glass transition temperatures shifts towards the low temperatures when the solubility of the water increases. These observations permit to conclude to a plasticization of the polymer matrix. Microscale The Fourier Transform Infrared (FTIR) study has been used to investigate the characterization of functional groups on the edge, the center and mid-way of the sample according the duration of submersion. More water there is in the material, more the water fix themselves on the urethanes groups and more specifically on amide groups. The pic of C=O urethane shifts at lower frequencies quickly before 24 hours of submersion then grows slowly. The intensity of the pic decreases more flatly after that.

Keywords: porous materials, water sorption, glass transition temperature, DSC, DMA, FTIR, transfer mechanisms

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Authors: Lixin Zhao, Genmao Zhou

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Traditional acid in-situ leaching (ISL) is not suitable for the sandstone uranium deposit with low permeability and high content of carbonate minerals, because of the blocking of calcium sulfate precipitates. Another factor influences the uranium acid in-situ leaching is that the pyrite in ore rocks will react with oxidation reagent and produce lots of sulfate ions which may speed up the precipitation process of calcium sulphate and consume lots of oxidation reagent. Due to the advantages such as less chemical reagent consumption and groundwater pollution, CO₂+O₂ in-situ leaching method has become one of the important research areas in uranium mining. China is the second country where CO₂+O₂ ISL has been adopted in industrial uranium production of the world. It is shown that the CO₂+O₂ ISL in China has been successfully developed. The reaction principle, technical process, well field design and drilling engineering, uranium-bearing solution processing, etc. have been fully studied. At current stage, several uranium mines use CO₂+O₂ ISL method to extract uranium from the ore-bearing aquifers. The industrial application and development potential of CO₂+O₂ ISL method in China are summarized. By using CO₂+O₂ neutral leaching technology, the problem of calcium carbonate and calcium sulfate precipitation have been solved during uranium mining. By reasonably regulating the amount of CO₂ and O₂, related ions and hydro-chemical conditions can be controlled within the limited extent for avoiding the occurrence of calcium sulfate and calcium carbonate precipitation. Based on this premise, the demand of CO₂+O₂ uranium leaching has been met to the maximum extent, which not only realizes the effective leaching of uranium, but also avoids the occurrence and precipitation of calcium carbonate and calcium sulfate, realizing the industrial development of the sandstone type uranium deposit.

Keywords: CO₂+O₂ ISL, industrial production, well field layout, uranium processing

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Authors: Jon Gunnar Bernburg

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The present study addresses a topic that is fundamental to social movement theory, namely, the contingent link between movement support and movement participation. Usually, only a small fraction of those who agree with the cause of a social movement is mobilized into participating in it (a pattern sometimes referred to as 'the collective action problem'). However, historical moments sometimes emerge when many supporters become mobilized to participate in the movement, greatly enhancing the chance of movement success. By studying a case in point, this paper addresses the limited work on how support and participation are related at such critical moments. Specifically, the paper examines the association between supporting and participating in a huge 'pro-democracy' protest in Iceland in April 2016, in the wake of the global Panama Papers scandal. Organized via social media by only a handful of activists, but supported by a majority of Icelanders, the protest attracted about a fourth of the urban population, leading to a snap election and government change. Surveying Iceland’s urban population, this paper tests hypotheses about the processes mobilizing supporters to participate in the protest. The findings reveal how variables derived from the theories of biographical availability (males vs. females, working class vs. professionals), critical mass (expectations, prior protest success), and social embeddedness (close ties with protesters) moderate the association between protest support and participation. The study helps to account for one of the largest protests in Iceland’s history while contributing to the theory about how historical contexts shape the behavior of movement supporters.

Keywords: Iceland, crisis, protest support vs. participation, theories of mass mobilization

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Authors: John E. Muñoz, Jose F. Lopez, David S. Lopez

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Attention Deficit Hyperactivity Disorder (ADHD) is a disorder that affects 1 out of 5 Colombian children, converting into a real public health problem in the country. Conventional treatments such as medication and neuropsychological therapy have been proved to be insufficient in order to decrease high incidence levels of ADHD in the principal Colombian cities. This work demonstrates a design and development of a videogame that uses a brain computer interface not only to serve as an input device but also as a tool to monitor neurophysiologic signal. The video game named “The Harvest Challenge” puts a cultural scene of a Colombian coffee grower in its context, where a player can use his/her avatar in three mini games created in order to reinforce four fundamental aspects: i) waiting ability, ii) planning ability, iii) ability to follow instructions and iv) ability to achieve objectives. The details of this collaborative designing process of the multimedia tool according to the exact clinic necessities and the description of interaction proposals are presented through the mental stages of attention and relaxation. The final videogame is presented as a tool for sustained attention training in children with ADHD using as an action mechanism the neuromodulation of Beta and Theta waves through an electrode located in the central part of the front lobe of the brain. The processing of an electroencephalographic signal is produced automatically inside the videogame allowing to generate a report of the theta/beta ratio evolution - a biological marker, which has been demonstrated to be a sufficient measure to discriminate of children with deficit and without.

Keywords: BCI, neuromodulation, ADHD, videogame, neurofeedback, theta/beta ratio

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Authors: Kristof Lukas Heidemann

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In times of democratic backsliding in Western nations restoring public trust in the electoral process ranks among the most urgent tasks on the public agenda. Addressing the role of money in politics is one major part of this effort, however, such an endeavor might affect the constitutional freedom of expression. Attempts to regulate political spending in the U.S. have in recent decades increasingly been overruled by the U.S. Supreme through an expansion of the protective umbrella of the First Amendment over campaign contributions by private organizations, especially in the decisions Buckley v. Valeo and Citizens United v. FEC. In Germany on the other hand this line of argumentation has so far not been submitted to the national Supreme Court. Given that voices calling for stricter and more transparent political financing laws in Germany are growing, it seems only a matter of time until the issue will have to be addressed by the country’s judiciary as well. Therefore, this paper conducts a comparative analysis of the constitutional right to free expression in these two leading democracies in to assess whether the problem of a lack of regulatory options to achieve stricter campaign spending laws due to constitutional restrictions will also arise in Germany. In order to present a comprehensive picture of the subject, the analysis does not only touch upon doctrinal aspects of both systems but also scrutinizes the practical implications from a socio-legal perspective. Although the list of forms of expression in the wording of Art. 5 of the German constitution is generally considered to be non-exhaustive, the investigation concludes that the subsumption of election campaign donations under it is not justifiable using recognized methods of interpretation, in particular concerning a systematic interpretation in light of the principle of equality in Art. 3 of the German constitution.

Keywords: comparative constitutional law, constitutional justice, constitutional law, election law, freedom of speech, fundamental rights, law reform

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Authors: E. Karimi-Sibaki, A. Kharicha, M. Wu, A. Ludwig

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The standard electroslag remelting (ESR) process can ideally control the solidification of an ingot and produce homogeneous structure with minimum defects. However, the melt rate of electrode is rather low that makes the whole process uneconomical especially to produce small ingot sizes. In contrast, continuous casting is an economical process to produce small ingots such as billets at high casting speed. Unfortunately, deep liquid melt pool forms in the billet ingot of continuous casting that leads to center porosity and segregation. As such, continuous casting is not suitable to produce segregation prone alloys like tool steel or several super alloys. On the other hand, the electro slag rapid remelting (ESRR) process has advantages of both traditional ESR and continuous casting processes to produce billets. In the ESRR process, a T-shaped mold is used including a graphite ring that takes major amount of current through the mold. There are only a few reports available in the literature discussing about this topic. The research on the ESRR process is currently ongoing aiming to improve the design of the T-shaped mold, to decrease overall heat loss in the process, and to obtain a higher temperature at metal meniscus. In the present study, a 3D model is proposed to investigate the electromagnetic, thermal, and flow fields in the whole process as well as solidification of the billet ingot. We performed a fully coupled numerical simulation to explore the influence of the electromagnetically driven flow (MHD) on the thermal field in the slag and ingot. The main goal is to obtain some fundamental understanding of the formation of melt pool of the solidifying billet ingot in the ESRR process.

Keywords: billet ingot, magnetohydrodynamics (mhd), numerical simulation, remelting, solidification, t-shaped mold.

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Authors: Jayathilake Wijethunga B. G. Mudiyanselage, Jeewantha Ranawaka, Nirosha Lansakara

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Introduction: Women imprisonment is rising in the world. Imprisoned women have more psychological problems and more adverse childhood experiences than the general population. Female prisoners who had psychological problems had more adverse childhood experiences than the prisoners who did not have psychological problems. Most of the imprisoned women are mothers. Mothers are the principal carer for the children. The psychological status of imprisoned female is worth seeking along with its associates since this is a group of women who need others assistance to make their life adjusted. Any intervention that could uplift their psychological wellbeing would make their life better if they are to be released out of the prison. Since there are no studies done in Sri Lanka to study the imprisoned women psychological wellbeing and their childhood experiences, it is important to study on this to find the magnitude of the problem in Sri Lanka. Methodology: A descriptive cross-sectional study was done at the Welikada Prison, Colombo, among the imprisoned women. 273 imprisoned women were selected using simple random sampling technique. Using interviewer administered questionnaire 270 women were interviewed. Three women did not consent for the study. Frequencies of the selected socio demographic characteristics and selected childhood experiences calculated. GHQ 30 questionnaire was used to assess the psychological distress. Odds ratio was used to calculate the associations between the psychological distress and the selected socio demographic characteristics, selected childhood experiences. Results: Response rate was 98.9%. Mean age of the imprisoned women were 41.28years (SD ±11.86yrs) and Most of women were within the age group of 35-49 years (38.1%). Of them 68.5% were currently married and majority had at least one child. (86.3%). House hold member’s smoking (58.5%) and alcohol (40.4%) use was the commonest adverse childhood experience experienced by the imprisoned women. Nearly one fourth (22.6%) of the imprisoned women had attempted suicide during their life and more than half (55.7%) of them had attempted before the age of 18 years. Similarly of the 258 women who had been sexually active during their life, half (50.0%) of the women had exposed to sexual activities during first eighteen years of life and mean age at first sexual exposure was 19.2 (SD±4.86) years. Nearly three forth (73.7%) of imprisoned women were psychologically distressed in the study sample. Being a women of aged less than 25 years((OR=4.51, 95% CI=1.035-19.64)),previous history of suicidal attempts(OR=2.10,95%CI =1.00-4.41), not having enough foods to eat( OR=2.97, 1.009-8.75) and absence of someone to tell worries (OR=0.355, 95% CI =0.113-0.945) during childhood were significantly associate with psychological distress. Conclusion: Nearly three forth of the imprisoned women were psychologically distressed and younger age, history of suicidal attempts, the absence of someone to tell their worries and not having enough food to eat during childhood were risk factors for psychological distress. Recommendation: Need to strengthen the rehabilitation and mental health services to the imprisoned women.

Keywords: adverse childhood experiences, imprisoned women, psychological distress, prisoners

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Authors: Marilei Amadeu Sabino

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Idiomatic expressions are linguistic phraseologisms present in natural languages. Known to be metaphorical linguistic combinations, a good majority of them provide elements that reveal important cultural aspects of their linguistic community through their metaphors. With the advent of Cognitive Linguistics (more specifically of Cognitive Semantics), the metaphor ceased to be related to poetic language and rhetorical embellishment and came to be seen as part of simple everyday language, reflecting the way human beings think, act and conceive reality, i. e., a fundamental mechanism of human conceptualizations of the world. In this sense, it came to be conceived as an inevitable mechanism for representing the nature of thought and language. The speakers, in conceptualizing reality, often use metaphorically parts of the body in expressions known as somatic. Several conceptual metaphors appear to be potentially universal or near-universal, because people across the world share certain bodily experiences. In these terms, many linguistic metaphors may be identical or very similar in several languages. These similarities, according to the Theory of Conceptual Metaphor, derive from universal aspects of the human body. Thus, this research aims to investigate the nature of some metaphors underlying somatic idiomatic expressions of Portuguese, Italian and English languages, establishing a pattern of similarities and differences among them from a trilingual perspective. The analysis shows that much of the studied expressions are really structurally, semantically and metaphorically identical or similar in the three languages. These findings incite relevant discussions concerning mother and foreign language learning and aim to contribute to the teaching of phraseological Lexicon as well as to materials development in mono and multilingual perspectives.

Keywords: idiomatic expressions, materials development, metaphors, phraseological lexicon, teaching and learning

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Authors: Werner Grommes

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Intelligent wearables (illuminated vests or hand and foot-bands, smart watches with a laser diode, Bluetooth smart glasses) overflow the market today. They are integrated with complex electronics and are worn very close to the body. Optical measurements and limitation of the maximum light density are needed. Smart watches are equipped with a laser diode or control different body currents. Special glasses generate readable text information that is received via radio transmission. Small high-performance batteries (lithium-ion/polymer) supply the electronics. All these products have been tested and evaluated for risk. These products must, for example, meet the requirements for electromagnetic compatibility as well as the requirements for electromagnetic fields affecting humans or implant wearers. Extensive analyses and measurements were carried out for this purpose. Many users are not aware of these risks. The result of this study should serve as a suggestion to do it better in the future or simply to point out these risks. Commercial LED warning vests, LED hand and foot-bands, illuminated surfaces with inverter (high voltage), flashlights, smart watches, and Bluetooth smart glasses were checked for risks. The luminance, the electromagnetic emissions in the low-frequency as well as in the high-frequency range, audible noises, and nervous flashing frequencies were checked by measurements and analyzed. Rechargeable lithium-ion or lithium-polymer batteries can burn or explode under special conditions like overheating, overcharging, deep discharge or using out of the temperature specification. Some risk analysis becomes necessary. The result of this study is that many smart wearables are worn very close to the body, and an extensive risk analysis becomes necessary. Wearers of active implants like a pacemaker or implantable cardiac defibrillator must be considered. If the wearable electronics include switching regulators or inverter circuits, active medical implants in the near field can be disturbed. A risk analysis is necessary.

Keywords: safety and hazards, electrical safety, EMC, EMF, active medical implants, optical radiation, illuminated warning vest, electric luminescent, hand and head lamps, LED, e-light, safety batteries, light density, optical glare effects

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Authors: Md Rabiul Islam, Ben Wadham

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This paper describes how indigenous students face challenges with various school activities due to inadequate equity and diversity principles in mainstream primary schools in Bangladesh. This study focuses on indigenous students’ interactions with mainstream class teachers and students through teaching-learning activities at public primary schools. Ethnographic research methods guided data collection under a case study methodology in Chittagong Hill Tracts (CHTs) region where maximum indigenous peoples’ inhabitants. The participants (class teachers) shared information through in-depth interviews about their experiences in the four selecting schools. The authors also observed the effects of school activities by use of equity and diversity lens for indigenous students’ situations in those schools. The authors argue that the socio-economic situations of indigenous families are not supportive of the educational development of their children. Similarly, the Bangladesh government does not have enough initiative programs based on equity and diversity principles for fundamental education of indigenous children at rural schools level. Besides this, the conventional teaching system cannot improve the diversification among the students in classrooms. The principles of equity and diversity are not well embedded in professional development of teachers, and using teaching materials in classrooms. The findings suggest that implementing equitable education; there are needed to arrange teachers’ education with equitable knowledge and introducing diversified teaching materials, and implementing teaching through students centered activities that promote the diversification among the multicultural students.

Keywords: case study research, chittagong hill tracts, equity and diversity, Indigenous children

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Authors: Sahar Maleki, Reza Shahbazi, Nayere Sadat Bayat Ghiasi

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Applied geomorphological maps are crucial tools in engineering, particularly for the placement of structures. These maps provide precise information about the terrain, including landforms, soil types, and geological features, which are essential for making informed decisions about construction sites. The importance of these maps is evident in risk assessment, as they help identify potential hazards such as landslides, erosion, and flooding, enabling better risk management. Additionally, these maps assist in selecting the most suitable locations for engineering projects. Cost efficiency is another significant benefit, as proper site selection and risk assessment can lead to substantial cost savings by avoiding unsuitable areas and minimizing the need for extensive ground modifications. Ensuring the maps are accurate and up-to-date is crucial for reliable decision-making. Detailed information about various geomorphological features is necessary to provide a comprehensive overview. Integrating geomorphological data with other environmental and engineering data to create a holistic view of the site is one of the most fundamental steps in engineering. In summary, the preparation of applied geomorphological maps is a vital step in the planning and execution of engineering projects, ensuring safety, efficiency, and sustainability. In the Geological Survey of Iran, the preparation of these applied maps has enabled the identification and recognition of areas prone to geological hazards such as landslides, subsidence, earthquakes, and more. Additionally, areas with problematic soils, potential groundwater zones, and safe construction sites are identified and made available to the public.

Keywords: geomorphological maps, geohazards, risk assessment, decision-making

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Authors: Elisa Negretto

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Improvisation is a fundamental form of musical practice and an increasing amount of literature shows a particular interest on the consequences it might have in different kinds of social contexts. A relevant aspect of the musical experience is the ability to create expectations, which reflects a basic strategy of the human mind, an intentional movement toward the future which is based on previous experiences. Musical Expectation – an unconscious tendency to project forward in time, to predict future sound events and the ongoing of a musical experience – can be regarded as a process that strongly influences the listeners’ emotional and affective response to music, as well as their social and aesthetic experience. While improvising, composers, interpreters and listeners generate and exchange expectations, thus creating a dynamic dialogue and meaningful relationships. The aim of this paper is to investigate how expectation contributes to the creation of such a dialogue during the unfolding of the musical experience and to what extent it influences the meaning music acquires during the performance. The difference between the ability to create expectations and the anticipation of the future ongoing of music will be questioned. Does it influence in different ways the meaning of music and the kind of dialogical relationship established between musicians and between performers and audience? Such questions will be investigated with reference to recent research in music cognition and the analysis of a particular case: a free jazz performance during which musicians improvise and/or change the location of the sound source. The present paper is an attempt to provide new insights for investigating and understanding the cognitive mechanisms underlying improvisation as a musical and social practice. They contribute to the creation of a model that we can find in many others social practices in which people have to build meaningful relationships and responses to environmental stimuli.

Keywords: anticipation, expectation, improvisation, meaning, musical dialogue

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Authors: Yuanchao Sang, Zhihao Gong, Longsheng Chen, Long Chen

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Clothing fashion represents a human’s aesthetic appreciation towards everyday outfits and appetite for fashion, and it reflects the development of status in society, humanity, and economics. However, modelling fashion by machine is extremely challenging because fashion is too abstract to be efficiently described by machines. Even human beings can hardly reach a consensus about fashion. In this paper, we are dedicated to answering a fundamental fashion-related problem: what image feature best describes clothing fashion? To address this issue, we have designed and evaluated various image features, ranging from traditional low-level hand-crafted features to mid-level style awareness features to various current popular deep neural network-based features, which have shown state-of-the-art performance in various vision tasks. In summary, we tested the following 9 feature representations: color, texture, shape, style, convolutional neural networks (CNNs), CNNs with distance metric learning (CNNs&DML), AutoEncoder, CNNs with multiple layer combination (CNNs&MLC) and CNNs with dynamic feature clustering (CNNs&DFC). Finally, we validated the performance of these features on two publicly available datasets. Quantitative and qualitative experimental results on both intra-domain and inter-domain fashion clothing image retrieval showed that deep learning based feature representations far outweigh traditional hand-crafted feature representation. Additionally, among all deep learning based methods, CNNs with explicit feature clustering performs best, which shows feature clustering is essential for discriminative fashion feature representation.

Keywords: convolutional neural network, feature representation, image processing, machine modelling

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Authors: B. S. Chaudhary

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The severity and frequencies of different disasters on the globe is increasing in recent years. India is also facing the disasters in the form of drought, cyclone, earthquake, landslides, and floods. One of the major causes of disasters in northern India is flood. There are great losses and extensive damage to the agricultural crops, property, human, and animal life. This is causing environmental imbalances at places. The annual global figures for losses due to floods run into over 2 billion dollar. India is a vast country with wide variations in climate and topography. Due to widespread and heavy rainfall during the monsoon months, floods of varying magnitude occur all over the country during June to September. The magnitude depends upon the intensity of rainfall, its duration and also the ground conditions at the time of rainfall. Haryana, one of the agriculturally dominated northern states is also suffering from a number of disasters such as floods, desertification, soil erosion, land degradation etc. Earthquakes are also frequently occurring but of small magnitude so are not causing much concern and damage. Most of the damage in Haryana is due to floods. Floods in Haryana have occurred in 1978, 1988, 1993, 1995, 1998, and 2010 to mention a few. The present paper deals with the Remote Sensing and GIS applications in preparing flood risk maps in parts of Haryana State India. The satellite data of various years have been used for mapping of flood affected areas. The Flooded areas have been interpreted both visually and digitally and two classes-flooded and receded water/ wet areas have been identified for each year. These have been analyzed in GIS environment to prepare the risk maps. This shows the areas of high, moderate and low risk depending on the frequency of flood witness. The floods leave a trail of suffering in the form of unhygienic conditions due to improper sanitation, water logging, filth littered in the area, degradation of materials and unsafe drinking water making the people prone to many type diseases in short and long run. Attempts have also been made to enumerate the causes of floods. The suggestions are given for mitigating the fury of floods and proper management issues related to evacuation and safe places nearby.

Keywords: flood mapping, GIS, Haryana, India, remote sensing, space technology

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Authors: Suraj Sam Issaka, Anita Asamoah, Abass Gibrilla, Joseph Richmond Fianko

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Polycyclic aromatic hydrocarbons (PAHs) are a group of organic compounds that can form in edible oils during repeated frying and accumulate in fried foods. This study assesses the chances of health risks (carcinogenic and non-carcinogenic) due to PAHs levels in popular finger foods (bean cakes, plantain chips, doughnuts) fried in edible oils (mixed vegetable, sunflower, soybean) from the Ghanaian market. Employing probabilistic health risk assessment that considers variability and uncertainty in exposure and risk estimates provides a more realistic representation of potential health risks. Monte Carlo simulations with 10,000 iterations were used to estimate carcinogenic, mutagenic, and non-carcinogenic risks for different age groups (A: 6-10 years, B: 11-20 years, C: 20-70 years), food types (bean cake, plantain chips, doughnut), oil types (soybean, mixed vegetable, sunflower), and re-usage frying oil frequencies (once, twice, thrice). Our results suggest that, for age Group A, doughnuts posed the highest probability of carcinogenic risk (91.55%) exceeding the acceptable threshold, followed by bean cakes (43.87%) and plantain chips (7.72%), as well as the highest probability of unacceptable mutagenic risk (89.2%), followed by bean cakes (40.32%). Among age Group B, doughnuts again had the highest probability of exceeding carcinogenic risk limits (51.16%) and mutagenic risk limits (44.27%). At the same time, plantain chips exhibited the highest maximum carcinogenic risk. For adults age Group C, bean cakes had the highest probability of unacceptable carcinogenic (50.88%) and mutagenic risks (46.44%), though plantain chips showed the highest maximum values for both carcinogenic and mutagenic risks in this age group. Also, on non-carcinogenic risks across different age groups, it was found that age Group A) who consumed doughnuts had a 68.16% probability of a hazard quotient (HQ) greater than 1, suggesting potential cognitive impairment and lower IQ scores due to early PAH exposure. This group also faced risks from consuming plantain chips and bean cake. For age Group B, the consumption of plantain chips was associated with a 36.98% probability of HQ greater than 1, indicating a potential risk of reduced lung function. In age Group C, the consumption of plantain chips was linked to a 35.70% probability of HQ greater than 1, suggesting a potential risk of cardiovascular diseases.

Keywords: PAHs, fried foods, carcinogenic risk, non-carcinogenic risk, Monte Carlo simulations

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Authors: Noor Ismael, Somaya Malkawi, Sherin Al Awady, Taleb Ismael

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Background/Significance: Cancer is a serious health condition that affects individuals’ quality of life during and after the course of this condition. Children who have survived cancer and their caregivers may deal with residual physical, cognitive or social disabilities. There is little research on caregivers’ health and wellbeing after cancer. To the authors’ best knowledge; there is no specific research about how caregivers cope with everyday stressors after cancer. Therefore, this study aimed to explore the coping strategies that caregivers of children who have survived cancer utilize to overcome everyday stressors. Methods: This study utilized a descriptive survey design. The sample consisted of 103 caregivers, who visited the health and wellness clinic at a national cancer center (additional demographics are presented in the results). The sample included caregivers of children who were off cancer treatments for at least two years from the beginning of data collection. The institution’s internal review board approved this study. Caregivers who agreed to participate completed the survey. The survey collected caregiver reported demographic information and the Brief COPE which measures caregivers' frequency of engaging in certain coping strategies. The Brief COPE consisted of 14 coping sub-scales, which are self-distraction, active coping, denial, substance use, use of emotional support, use of instrumental support, behavioral disengagement, venting, positive reframing, planning, humor, acceptance, religion, and self-blame. Data analyses included calculating sub-scales’ scores for the fourteen coping strategies and analysis of frequencies of demographics and coping strategies. Results: The 103 caregivers who participated in this study were 62% mothers, 80% married, 45% finished high school, 50% do not work outside the house, and 60% have low family income. Result showed that religious coping (66%) and acceptance (60%) were the most utilized coping strategies, followed by positive reframing (45%), active coping (44%) and planning (43%). The least utilized coping strategies in our sample were humor (5%), behavioral disengagement (8%), and substance-use (10%). Conclusions: Caregivers of children who have survived cancer mostly utilize religious coping and acceptance in dealing with everyday stressors. Because these coping strategies do not directly solve stressors like active coping and planning coping strategies, it is important to support caregivers in choosing and implementing effective coping strategies. Knowing from our results that some caregivers may utilize substance use as a coping strategy, which has negative health effects on caregivers and their children, there must be direct interventions that target these caregivers and their families.

Keywords: caregivers, cancer, stress, coping

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Authors: M. Mamor

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GaN-based compounds have attracted much interest in the fabrication of high-power, high speed and high-frequency electronic devices. Other examples of GaN-based applications are blue and ultraviolet (UV) light-emitting diodes (LEDs). All these devices require high-quality ohmic and Schottky contacts. Gaining an understanding of the electrical characteristics of metal/GaN contacts is of fundamental and technological importance for developing GaN-based devices. In this work, the barrier characteristics of Pt and Pd Schottky contacts on n-type GaN were studied using temperature-dependent forward current-voltage (I-V) measurements over a wide temperature range 80–400 K. Our results show that the barrier height and ideality factor, extracted from the forward I-V characteristics based on thermionic emission (TE) model, exhibit an abnormal dependence with temperature; i.e., by increasing temperature, the barrier height increases whereas the ideality factor decreases. This abnormal behavior has been explained based on the TE model by considering the presence of double Gaussian distribution (GD) of nonhomogeneous barrier height at the metal/GaN interface. However, in the high-temperature range (160-400 K), the extracted value for the effective Richardson constant A* based on the barrier inhomogeneity (BHi) model is found in fair agreement with the theoretically predicted value of about 26.9 A.cm-2 K-2 for n-type GaN. This result indicates that in this temperature range, the conduction current transport is dominated by the thermionic emission mode. On the other hand, in the lower temperature range (80-160 K), the corresponding effective Richardson constant value according to the BHi model is lower than the theoretical value, suggesting the presence of other current transport, such as tunneling-assisted mode at lower temperatures.

Keywords: Schottky diodes, inhomogeneous barrier height, GaN semiconductors, Schottky barrier heights

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Authors: Jefferson Camacho Mejia, Jenny Paola Forero Pachon, Luis Carlos Gomez Florez

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The innumerable possibilities offered by the use of Information Technology (IT) in the development of different socio-economic activities has made a change in the social paradigm and the emergence of the so-called information and knowledge society. The Colombian government, aware of this reality, has been promoting the use of IT as part of the E-government strategy adopted in the country. However, it is well known that the use of IT implies the existence of certain threats that put the security of information in the digital environment at risk. One of the priorities of the Colombian government is to improve access to alternative justice through IT, in particular, access to Alternative Dispute Resolution (ADR): conciliation, arbitration and friendly composition; by means of which it is sought that the citizens directly resolve their differences. To this end, a trend has been identified in the use of Online Dispute Resolution (ODR) systems, which extend the benefits of ADR to the digital environment through the use of IT. This article presents a process for the analysis of information security risks associated with the incorporation of ODR systems in the context of conciliation in Colombia, based on four fundamental stages identified in the literature: (I) Identification of assets, (II) Identification of threats and vulnerabilities (III) Estimation of the impact and 4) Estimation of risk levels. The methodological design adopted for this research was the grounded theory, since it involves interactions that are applied to a specific context and from the perspective of diverse participants. As a result of this investigation, the activities to be followed are defined to carry out an analysis of information security risks, in the context of the conciliation in Colombia supported by ODR systems, thus contributing to the estimation of the risks to make possible its subsequent treatment.

Keywords: alternative dispute resolution, conciliation, information security, online dispute resolution systems, process, risk analysis

Procedia PDF Downloads 239

Authors: Fouzia Ajmal

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Global Citizenship Education (GCED) could prove to be the best solution to prevent violent extremism as it will sustain a respect for all and build up a feeling of having a place with humankind. To meet the target 4.7 of sustainable development goals, it is important to focus on global citizenship education at all levels of education in general and in pre-service teacher education in particular so that the message and practices reach the young masses. The pre-service education is imperative to develop knowledge, skills and disposition of prospective teachers. The current study was conducted to investigate the integration of GCED in pre-service teacher education curriculum of Pakistan. The study was delimited to B.Ed (hons) Elementary Education programme. The curriculum of B.Ed Elementary developed by Higher Education Commission was analyzed through Curriculum Alignment Matrix. 31 course outlines were analyzed, and percentage was used to analyze the level of integration of GCED in courses. The analyses depicted that the concepts of civic sense, tolerance, duties and rights of citizens and fundamental rights of humans are partially aligned in a few of the courses. The tolerance, active citizenship, and respect for cultural diversity and religious harmony are evident in Pakistan Studies and teaching of social studies courses. The relevant books are also mentioned as resources in these courses. The intercultural understanding is not very evident while globalization is mentioned in a few courses. It is recommended that a deliberate effort may be made to integrate concepts of Global Citizenship Education so as to enable the prospective teachers in developing necessary skills to play their active role in promoting peace and building resilience to extremism in elementary school students.

Keywords: curriculum analysis, global citizenship education, preservice teacher education, resilience building

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Authors: Muhammad Noor Hossain

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The biography of the father of the nation is the path of national life. It is natural that the ideals of the father will be reflected in his nation. In the interest of themselves, it is necessary to keep the father of the nation above controversy as well as necessary to research various aspects of his life. In that light, various aspects of Sheikh Mujibur Rahman's (1920-1975 AD) life are being researched at home and abroad. He is the father of Bengali nation, the architect of Bangladesh's independence, the best Bengali of a thousand years, and a beacon of thought and consciousness of the nation. It is unfortunate but true that there are still doubts among the nation about his religious thought. There are many political and historical reasons behind this. Many consider him to be anti-Islamic. Before independence of Bangladesh, Pakistanis called him Islamophobic, accused India's broker and hero of partitioning Islamic Republic of Pakistan. He was also accused of secularism as the post-independence constitution of Bangladesh adopted secularism as one of its fundamental principles. Many called him a communist due to the inclusion of socialism in the constitution. On the other hand, some intellectuals did not hesitate to call him sectarian after seeing his devotion to religion. As the architect of freedom and the father of the nation, his religious thought should be clear. In the interest of national unity and solidarity, it is necessary to verify the truth of the charges against him and come to a decision. The article was written with the aim of clarifying his religious thought and removing doubts about them. This is an endeavor to review the charges of communalism, secularism, and socialism practiced by him. It is written in the historical and analytical method. The major findings are that he is not communist in the meaning of atheist, nor communalist in the meaning of fundamentalist. He is not socialist or secularist in the meaning of anti-religion. He is a moderate Muslim and devoted to righteousness.

Keywords: Sheikh Mujubur Rahman, religious thought, secularism, socialism, communalism, Constitution of Bangladesh of 1972

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Authors: David Cobham

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In higher education, a great degree of importance is placed on the internationalization of the student experience. This is seen as a valuable contributor to elements such as building confidence, broadening knowledge, creating networks and connections, and enhancing employability for current students who will become the next generation of managers in technology and business. The COVID-19 pandemic has affected all areas of people’s lives. The limitations of travel coupled with the fears and concerns generated by the health risks have dramatically reduced the opportunity for students to engage with this agenda. Institutions of higher education have been required to rethink fundamental aspects of their business model from recruitment and enrolment through learning approaches, assessment methods, and the pathway to employment. This paper presents a case study which focuses on student mobility and how the physical experience of being in another country, either to study, to work, to volunteer or to gain cultural and social enhancement, has of necessity been replaced by alternative approaches. It considers trans-national education as an alternative to physical study overseas, virtual mobility and internships as an alternative to international work experience, and adopting collaborative online projects as an alternative to in-person encounters. The paper concludes that although these elements have been adopted to address the current situation, the lessons learned and the feedback gained suggests that they have contributed successfully in new and sometimes unexpected ways and that they will persist beyond the present to become part of the 'new normal' for the future. That being the case, senior leaders of institutions of higher education will be required to revisit their international plans and to rewrite their international strategies to take account of and build upon these changes.

Keywords: higher education management, internationalization, transnational education, virtual mobility

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Authors: Agnieszka Krzemińska, Katarzyna Świderek, Vicente Molinier, Piotr Paneth

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In order to understand in details the interactions between ligands and the enzyme isotope effects were studied between clinically used drugs that bind in the active site of Human Immunodeficiency Virus Reverse Transcriptase, HIV-1 RT, as well as triazole-based inhibitor that binds in the allosteric pocket of this enzyme. The magnitudes and origins of the resulting binding isotope effects were analyzed. Subsequently, binding isotope effect of the same triazole-based inhibitor bound in the active site were analyzed and compared. Together, these results show differences in binding origins in two sites of the enzyme and allow to analyze binding mode and place of newly synthesized inhibitors. Typical protocol is described below on the example of triazole ligand in the allosteric pocket. Triazole was docked into allosteric cavity of HIV-1 RT with Glide using extra-precision mode as implemented in Schroedinger software. The structure of HIV-1 RT was obtained from Protein Data Bank as structure of PDB ID 2RKI. The pKa for titratable amino acids was calculated using PROPKA software, and in order to neutralize the system 15 Cl- were added using tLEaP package implemented in AMBERTools ver.1.5. Also N-terminals and C-terminals were build using tLEaP. The system was placed in 144x160x144Å3 orthorhombic box of water molecules using NAMD program. Missing parameters for triazole were obtained at the AM1 level using Antechamber software implemented in AMBERTools. The energy minimizations were carried out by means of a conjugate gradient algorithm using NAMD. Then system was heated from 0 to 300 K with temperature increment 0.001 K. Subsequently 2 ns Langevin−Verlet (NVT) MM MD simulation with AMBER force field implemented in NAMD was carried out. Periodic Boundary Conditions and cut-offs for the nonbonding interactions, range radius from 14.5 to 16 Å, are used. After 2 ns relaxation 200 ps of QM/MM MD at 300 K were simulated. The triazole was treated quantum mechanically at the AM1 level, protein was described using AMBER and water molecules were described using TIP3P, as implemented in fDynamo library. Molecules 20 Å apart from the triazole were kept frozen, with cut-offs established on range radius from 14.5 to 16 Å. In order to describe interactions between triazole and RT free energy of binding using Free Energy Perturbation method was done. The change in frequencies from ligand in solution to ligand bounded in enzyme was used to calculate binding isotope effects.

Keywords: binding isotope effects, molecular dynamics, HIV, reverse transcriptase

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