Search results for: voyage related operational energy Efficiency measures

Authors: Wayne DeFehr

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This study is rooted in a pedagogical approach that emphasizes student engagement as fundamental to meaningful learning in the classroom. This approach creates a paradigmatic shift, from a teaching practice that reinforces the teacher’s central authority to a practice that disperses that authority among the students in the classroom through networks that they themselves develop. The methodology of this study about creating optimal conditions for learning in the classroom includes providing a conceptual framework within which the students work, as well as providing clearly stated expectations for work standards, content quality, group methodology, and learning outcomes. These learning conditions are nurtured in a variety of ways. First, nearly every class includes a lecture from the professor with key concepts that students need in order to complete their work successfully. Secondly, students build on this scholarly material by forming their own networks, where students face each other and engage with each other in order to collaborate their way to solving a particular problem relating to the course content. Thirdly, students are given short, medium, and long-term goals. Short term goals relate to the week’s topic and involve workshopping particular issues relating to that stage of the course. The medium-term goals involve students submitting term assignments that are evaluated according to a well-defined rubric. And finally, long-term goals are achieved by creating a capstone project, which is celebrated and shared with classmates and interested friends on the final day of the course. The essential conclusions of the study are drawn from courses that focus on video game narrative. Enthusiastic student engagement is created not only with the dynamic energy and expertise of the instructor, but also with the inter-dependence of the students on each other to build knowledge, acquire skills, and achieve successful results.

Keywords: collaboration, education, learning networks, video games

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Authors: Rasha Ahmadi

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In December 2019, a coronavirus, currently identified as SARS-CoV-2, produced a series of acute atypical respiratory illnesses in Wuhan, Hubei Province, China. The sickness induced by this virus was named COVID-19. The virus is transmittable between humans and has caused pandemics worldwide. The number of death tolls continues to climb and a huge number of countries have been obliged to perform social isolation and lockdown. Lack of focused therapy continues to be a problem. Epidemiological research showed that senior patients were more susceptible to severe diseases, whereas children tend to have milder symptoms. In this study, we focus on other possible side effects of COVID-19 and more detailed treatment strategies. Using bioinformatics analysis, we first isolated the gene expression profile of patients with severe COVID-19 from the GEO database. Patients' blood samples were used in the GSE183071 dataset. We then categorized the genes with high and low expression. In the next step, we uploaded the genes separately to the Enrichr database and evaluated our data for signs and symptoms as well as related medication regimens. The results showed that 138 genes with high expression and 108 genes with low expression were observed differentially in the severe COVID-19 VS control group. Symptoms and diseases such as embolism and thrombosis of the abdominal aorta, ankylosing spondylitis, suicidal ideation or attempt, regional enteritis were observed in genes with high expression and in genes with low expression of acute and subacute forms of ischemic heart, CNS infection and poliomyelitis, synovitis and tenosynovitis. Following the detection of diseases and possible signs and symptoms, Carmustine, Bithionol, Leflunomide were evaluated more significantly for high-expression genes and Chlorambucil, Ifosfamide, Hydroxyurea, Bisphenol for low-expression genes. In general, examining the different and invisible aspects of COVID-19 and identifying possible treatments can help us significantly in the emergency and hospitalization of patients.

Keywords: phenotypes, drug regimens, gene expression profiles, bioinformatics analysis, severe COVID-19

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Authors: Anna Rinaldi, Pierfrancesco Dellino

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COVID-19 vaccine hesitancy can be observed at different rates in different countries. In June 2021, 1,068 people were surveyed in France and Italy to inquire about individual potential acceptance, focusing on time preferences in a risk-return framework: having the vaccination today, in a month, and in 3 months; perceived risks of vaccination and COVID-19; and expected benefit of the vaccine. A randomized controlled trial was conducted to understand how everyday stimuli like fact-based news about vaccines impact an audience's acceptance of vaccination. The main experiment involved two groups of participants and two different articles about vaccine-related thrombosis taken from two Italian newspapers. One article used a more abstract description and language, and the other used a more anecdotal description and concrete language; each group read only one of these articles. Two other groups were assigned categorization tasks; one was asked to complete a concrete categorization task, and the other an abstract categorization task. Individual preferences for vaccination were found to be variable and unstable over time, and individual choices of accepting, refusing, or delaying could be affected by the way news is written. In order to understand these dynamic preferences, the present work proposes a new model based on seven categories of human behaviors that were validated by a neural network. A treatment effect was observed: participants who read the articles shifted to vaccine hesitancy categories more than participants assigned to other treatments and control. Furthermore, there was a significant gender effect, showing that the type of language leading to a lower hesitancy rate for men is correlated with a higher hesitancy rate for women and vice versa. This outcome should be taken into consideration for an appropriate gender-based communication campaign aimed at achieving herd immunity. The trial was registered at ClinicalTrials.gov NCT05582564 (17/10/2022).

Keywords: vaccine hesitancy, risk elicitation, neural network, covid19

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Authors: András Fülöp, Lejla Heilmann, Zsolt Szabó, Ákos Koós

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Microbial fuel cells (MFCs) present a sustainable biotechnological solution to future energy demands. The aim of this study was to construct soil based, single cell, membrane-less MFC systems, operated without treatment to continuously power on-site monitoring and control systems during the soil bioremediation processes. Our Pseudomonas aeruginosa 541 isolate is an ideal choice for MFCs, because it is able to produce pyocyanin which behaves as electron-shuttle molecule, furthermore, it also has a significant antimicrobial effect. We tested several materials and structural configurations to obtain long term high power output. Comparing different configurations, a proton exchange membrane-less, 0.6 m long with 0.05 m diameter MFC tubes offered the best long-term performances. The long-term electricity production were tested from starch, yeast extract (YE), carboxymethyl cellulose (CMC) with humic acid (HA) as a mediator. In all cases, 3 kΩ external load have been used. The two best-operated systems were the Pseudomonas aeruginosa 541 containing MFCs with 1 % carboxymethyl cellulose and the MFCs with 1% yeast extract in the anode area and 35% hydrogel in the cathode chamber. The first had 3.3 ± 0.033 mW/m2 and the second had 4.1 ± 0.065 mW/m2 power density values. These systems have operated for 230 days without any treatment. The addition of 0.2 % HA and 1 % YE referred to the volume of the anode area resulted in 1.4 ± 0.035 mW/m2 power densities. The mixture of 1% starch with 0.2 % HA gave 1.82 ± 0.031 mW/m2. Using CMC as retard carbon source takes effect in the long-term bacterial survivor, thus enable the expression of the long term power output. The application of hydrogels in the cathode chamber significantly increased the performance of the MFC units due to their good water retention capacity.

Keywords: microbial fuel cell, bioremediation, Pseudomonas aeruginosa, biotechnological solution

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Authors: Talal Alsulaiman, Khaldoun Khashanah

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In this paper, we provided a literature survey on the artificial stock problem (ASM). The paper began by exploring the complexity of the stock market and the needs for ASM. ASM aims to investigate the link between individual behaviors (micro level) and financial market dynamics (macro level). The variety of patterns at the macro level is a function of the AFM complexity. The financial market system is a complex system where the relationship between the micro and macro level cannot be captured analytically. Computational approaches, such as simulation, are expected to comprehend this connection. Agent-based simulation is a simulation technique commonly used to build AFMs. The paper proceeds by discussing the components of the ASM. We consider the roles of behavioral finance (BF) alongside the traditionally risk-averse assumption in the construction of agent's attributes. Also, the influence of social networks in the developing of agents’ interactions is addressed. Network topologies such as a small world, distance-based, and scale-free networks may be utilized to outline economic collaborations. In addition, the primary methods for developing agents learning and adaptive abilities have been summarized. These incorporated approach such as Genetic Algorithm, Genetic Programming, Artificial neural network and Reinforcement Learning. In addition, the most common statistical properties (the stylized facts) of stock that are used for calibration and validation of ASM are discussed. Besides, we have reviewed the major related previous studies and categorize the utilized approaches as a part of these studies. Finally, research directions and potential research questions are argued. The research directions of ASM may focus on the macro level by analyzing the market dynamic or on the micro level by investigating the wealth distributions of the agents.

Keywords: artificial stock markets, market dynamics, bounded rationality, agent based simulation, learning, interaction, social networks

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Authors: Yoni Elviandri, Vivi Fitriyanti, Agung Surya Wijaya, Suryani Humayyah, Muhammad Alif Azizi

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The massive development of computing power and internet access nowadays is marked by audiovisual games and computers which are known as electronic games, one of the examples is online games. This kind of game can be found everywhere in Indonesia, both in the cities and even the villages. In the present time, online games are becoming a popular games in various layers of the community, one of them does happen to elementary school students. As the online games spread over, the traditional games gradually fade away and even thought as an old-fashioned game. Contrary, traditional games actually have the better and higher educational values such as patience, honesty, integrity and togetherness value which cannot be found in online games which are more to individualist. A brand new set of education tools is necessary to provide a convenience, safe and fun place for children to play around but still contains educational values. One interesting example goes to Cilulaba is an agricultural-based playground. It is a good place for children to play and learn as it was planned to entertain children to play around as well as introducing agriculture to them. One of the games is a 1990’s well-known traditional game which its name is Congklak. Congklak is an agricultural-based traditional game and it also introduces the home garden to the children. Some of the Cilulaba’s aims are to protect the existence of nation’s cultural inheritance through Congklak traditional game, as a tool to introduce the agriculture to the children through the methods of Congklak traditional game and giving explanation related to the advantages of a “healthy home garden” to the children. The expected output from this place is to deliver a good understanding about agriculture to the children and make them begin to love it to make an aesthetic home garden and enhance the optimalisation usage of home garden that will support the availability of various edible plants in productive and health households. The proposed method in this Student Creative Program in Society Service is Participatory Rural Appraisal (PRA) method.

Keywords: Cilubaba, Congklak, traditional game, agricultural-based playground

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Authors: Zongyao Sha

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Green vegetation plays a vital role in energy flows and matter cycles in terrestrial ecosystems, and vegetation phenology may not only be influenced by but also impose active feedback on climate changes. The phenological events of vegetation, such as the start of the season (SOS), end of the season (EOS), and length of the season (LOS), can respond to climate changes and affect gross primary productivity (GPP). Here we coupled satellite remote sensing imagery with FLUXNET observations to systematically map the shift of SOS, EOS, and LOS in global vegetated areas and explored their response to climate fluctuations and feedback on GPP during the last two decades. Results indicated that SOS advanced significantly, at an average rate of 0.19 days/year at a global scale, particularly in the northern hemisphere above the middle latitude (≥30°N) and that EOS was slightly delayed during the past two decades, resulting in prolonged LOS in 72.5% of the vegetated area. The climate factors, including seasonal temperature and precipitation, are attributed to the shifts in vegetation phenology but with a high spatial and temporal difference. The study revealed interactions between vegetation phenology and climate changes. Both temperature and precipitation affect vegetation phenology. Higher temperature as a direct consequence of global warming advanced vegetation green-up date. On the other hand, 75.9% and 20.2% of the vegetated area showed a positive correlation and significant positive correlation between annual GPP and length of vegetation growing season (LOS), likely indicating an enhancing effect on vegetation productivity and thus increased carbon uptake from the shifted vegetation phenology. Our study highlights a comprehensive view of the vegetation phenology changes of the global terrestrial ecosystems during the last two decades. The interactions between the shifted vegetation phenology and climate changes may provide useful information for better understanding the future trajectory of global climate changes. The feedback on GPP from the shifted vegetation phenology may serve as an adaptation mechanism for terrestrial ecosystems to mitigate global warming through improved carbon uptake from the atmosphere.

Keywords: vegetation phenology, growing season, NPP, correlation analysis

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Authors: C. A. Bradley, D. Patsios, D. Berridge

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This paper presents evidence to better understand the risk and protective factors related to sibling conflict and the patterns of association between sibling conflict and negative adjustment outcomes by incorporating additional familial and societal factors within statistical models of risk and adjustment. It was conducted through the secondary analysis of a large representative cross-sectional dataset of children in the UK. The original study includes proxy interviews for young children and self-report interviews for adolescents. The study applies an ecological systems framework for the analyses. Hierarchical regression models assess risk and protective factors and adjustment outcomes associated with sibling conflict. Interactions reveal differential effect between contextual risk factors and the social context of influence. The general pattern of findings suggested that, although factors affecting likelihood of experiencing sibling conflict were often determined by child age, some remained consistent across childhood. These factors were often conditional on each other, reinforcing the importance of an ecological framework. Across both age-groups, sibling conflict was associated with siblings closer in age; male sibling groups; most advantaged socio-economic group; and exposure to community violence, such as witnessing violent assault or robbery. The study develops the evidence base on the influence of ethnicity and socio-economic group on sibling conflict by exploring interactions between social context. It also identifies key new areas of influence – such as family structure, disability, and community violence in exacerbating or reducing risk of conflict. The study found negative associations between sibling conflict and young children’s mental well-being and adolescents' mental well-being and anti-social behaviour, but also more context specific associations – such as sibling conflict moderating the negative impact of adversity and high risk experiences for young children such as parental violence toward the child.

Keywords: adjustment, conflict, ecological systems, family systems, risk and protective factors, sibling

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Authors: Bing–Jing Zhao, Chang-Kui Liu, Hong Wang, Min Hu

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Electron beam rapid manufacturing (EBRM) or Selective laser melting is an additive manufacturing process that uses 3D CAD data as a digital information source and energy in the form of a high-power laser beam or electron beam to create three-dimensional metal parts by fusing fine metallic powders together.Object:The present study was conducted to evaluate the mechanical properties ,the phase transformation,the corrosivity and the biocompatibility of Ti-6Al-4V by EBRM,SLM and forging technique.Method: Ti-6Al-4V alloy standard test pieces were manufactured by EBRM, SLM and forging technique according to AMS4999,GB/T228 and ISO 10993.The mechanical properties were analyzed by universal test machine. The phase transformation was analyzed by X-ray diffraction and scanning electron microscopy. The corrosivity was analyzed by electrochemical method. The biocompatibility was analyzed by co-culturing with mesenchymal stem cell and analyzed by scanning electron microscopy (SEM) and alkaline phosphatase assay (ALP) to evaluate cell adhesion and differentiation, respectively. Results: The mechanical properties, the phase transformation, the corrosivity and the biocompatibility of Ti-6Al-4V by EBRM、SLM were similar to forging and meet the mechanical property requirements of AMS4999 standard. a­phase microstructure for the EBM production contrast to the a’­phase microstructure of the SLM product. Mesenchymal stem cell adhesion and differentiation were well. Conclusion: The property of the Ti-6Al-4V alloy manufactured by EBRM and SLM technique can meet the medical standard from this study. But some further study should be proceeded in order to applying well in clinical practice.

Keywords: 3D printing, Electron Beam Rapid Manufacturing (EBRM), Selective Laser Melting (SLM), Computer Aided Design (CAD)

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Authors: S. Redjala, N. Ait Hocine, M. Gratton, N. Poirot, R. Ferhoum, S. Azem

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Polycarbonate (PC) is a promising polymer with high transparency in the range of the visible spectrum and is used in various fields, for example medical, electronic, automotive. Its low weight, chemical inertia, high impact resistance and relatively low cost are of major importance. In recent decades, some materials such as metals and ceramics have been replaced by polymers because of their superior advantages. However, some characteristics of the polymers are highly modified under the effect of ultraviolet (UV) radiation and temperature. The changes induced in the material by such aging depend on the exposure time, the wavelength of the UV radiation and the temperature level. The UV energy is sufficient to break the chemical bonds leading to a cleavage of the molecular chains. This causes changes in the mechanical, thermal, optical and morphological properties of the material. The present work is focused on the study of the effects of aging under ultraviolet (UV) radiation and under different temperature values on the physical-chemical and mechanical properties of a PC. Thus, various investigations, such as FTIR and XRD analyses, SEM and optical microscopy observations, micro-hardness measurements and monotonic and cyclic tensile tests, were carried out on the PC in the initial state and after aging. Results have shown the impact of aging on the properties of the PC studied. In fact, the MEB highlighted changes in the superficial morphology of the material by the presence of cracks and material de-bonding in the form of debris. The FTIR spectra reveal an attenuation of the peaks like the hydroxyl (OH) groups located at 3520 cm-1. The XRD lines shift towards a larger angle, reaching a maximum of 3°. In addition, Vickers micro-hardness measurements show that aging affects the surface and the core of the material, which results in different mechanical behaviours under monotonic and cyclic tensile tests. This study pointed out effects of aging on the macroscopic properties of the PC studied, in relationship with its microstructural changes.

Keywords: mechanical properties, physical-chemical properties, polycarbonate, UV aging, temperature aging

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Authors: Zhijie Li, Wenhui Peng, Zelong Yuan, Jianchun Wang

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Turbulence is a complex phenomenon that plays a crucial role in various fields, such as engineering, atmospheric science, and fluid dynamics. Predicting and understanding its behavior over long time scales have been challenging tasks. Traditional methods, such as large-eddy simulation (LES), have provided valuable insights but are computationally expensive. In the past few years, machine learning methods have experienced rapid development, leading to significant improvements in computational speed. However, ensuring stable and accurate long-term predictions remains a challenging task for these methods. In this study, we introduce the implicit U-net enhanced Fourier neural operator (IU-FNO) as a solution for stable and efficient long-term predictions of the nonlinear dynamics in three-dimensional (3D) turbulence. The IU-FNO model combines implicit re-current Fourier layers to deepen the network and incorporates the U-Net architecture to accurately capture small-scale flow structures. We evaluate the performance of the IU-FNO model through extensive large-eddy simulations of three types of 3D turbulence: forced homogeneous isotropic turbulence (HIT), temporally evolving turbulent mixing layer, and decaying homogeneous isotropic turbulence. The results demonstrate that the IU-FNO model outperforms other FNO-based models, including vanilla FNO, implicit FNO (IFNO), and U-net enhanced FNO (U-FNO), as well as the dynamic Smagorinsky model (DSM), in predicting various turbulence statistics. Specifically, the IU-FNO model exhibits improved accuracy in predicting the velocity spectrum, probability density functions (PDFs) of vorticity and velocity increments, and instantaneous spatial structures of the flow field. Furthermore, the IU-FNO model addresses the stability issues encountered in long-term predictions, which were limitations of previous FNO models. In addition to its superior performance, the IU-FNO model offers faster computational speed compared to traditional large-eddy simulations using the DSM model. It also demonstrates generalization capabilities to higher Taylor-Reynolds numbers and unseen flow regimes, such as decaying turbulence. Overall, the IU-FNO model presents a promising approach for long-term dynamics prediction in 3D turbulence, providing improved accuracy, stability, and computational efficiency compared to existing methods.

Keywords: data-driven, Fourier neural operator, large eddy simulation, fluid dynamics

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Authors: Sandra Baez, Mariana Pino, Mildred Berrio, Hernando Santamaria-Garcia, Lucas Sedeno, Adolfo Garcia, Sol Fittipaldi, Agustin Ibanez

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Schadenfreude refers to the perceiver’s experience of pleasure at another’s misfortune. This is a multidetermined emotion which can be evoked by hostile feelings and envy. The experience of Schadenfreude engages mechanisms implicated in diverse social cognitive processes. For instance, Schadenfreude involves heightened reward processing, accompanied by increased striatal engagement and it interacts with mentalizing and perspective-taking abilities. Patients with Huntington's disease (HD) exhibit reductions of Schadenfreude experience, suggesting a role of striatal degeneration in such an impairment. However, no study has directly assessed the relationship between regional brain atrophy in HD and reduced Schadenfreude. This study investigated whether gray matter (GM) atrophy in HD patients correlates with ratings of Schadenfreude. First, we compared the performance of 20 HD patients and 23 controls on an experimental task designed to trigger Schadenfreude and envy (another social emotion acting as a control condition). Second, we compared GM volume between groups. Third, we examined brain regions where atrophy might be associated with specific impairments in the patients. Results showed that while both groups showed similar ratings of envy, HD patients reported lower Schadenfreude. The latter pattern was related to atrophy in regions of the reward system (ventral striatum) and the mentalizing network (precuneus and superior parietal lobule). Our results shed light on the intertwining of reward and socioemotional processes in Schadenfreude, while offering novel evidence about their neural correlates. In addition, our results open the door to future studies investigating social emotion processing in other clinical populations characterized by striatal or mentalizing network impairments (e.g., Parkinson’s disease, schizophrenia, autism spectrum disorders).

Keywords: envy, Gray matter atrophy, Huntigton's disease, Schadenfreude, social emotions

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Authors: Guoyu Wang, Meilian Zhang, Chunhui LI, Bing Ren

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In recent decades, a variety of floating structures have played a crucial role in ocean and marine engineering, such as ships, offshore platforms, floating breakwaters, fish farms, floating airports, etc. It is common for floating structures to suffer from loadings under waves, and the responses of the structures mounted in marine environments have a significant relation to the wave impacts. The interaction between surface waves and floating structures is one of the important issues in ship or marine structure design to increase performance and efficiency. With the progress of computational fluid dynamics, a number of numerical models based on the NS equations in the time domain have been developed to explore the above problem, such as the finite difference method or the finite volume method. Those traditional numerical simulation techniques for moving bodies are grid-based, which may encounter some difficulties when treating a large free surface deformation and a moving boundary. In these models, the moving structures in a Lagrangian formulation need to be appropriately described in grids, and the special treatment of the moving boundary is inevitable. Nevertheless, in the mesh-based models, the movement of the grid near the structure or the communication between the moving Lagrangian structure and Eulerian meshes will increase the algorithm complexity. Fortunately, these challenges can be avoided by the meshless particle methods. In the present study, a moving particle semi-implicit model is explored for the numerical simulation of fluid–structure interaction with surface flows, especially for coupling of fluid and moving rigid body. The equivalent momentum transfer method is proposed and derived for the coupling of fluid and rigid moving body. The structure is discretized into a group of solid particles, which are assumed as fluid particles involved in solving the NS equation altogether with the surrounding fluid particles. The momentum conservation is ensured by the transfer from those fluid particles to the corresponding solid particles. Then, the position of the solid particles is updated to keep the initial shape of the structure. Using the proposed method, the motions of a free-floating body in regular waves are numerically studied. The wave surface evaluation and the dynamic response of the floating body are presented. There is good agreement when the numerical results, such as the sway, heave, and roll of the floating body, are compared with the experimental and other numerical data. It is demonstrated that the presented MPS model is effective for the numerical simulation of fluid-structure interaction.

Keywords: floating body, fluid structure interaction, MPS, particle method, waves

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Authors: Geraldine Landon, Enora Clero, Jean-Rene Jourdain

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In 2005, the Institut de Radioprotection et de Sûreté Nucléaire (IRSN, France) launched a research program named EPICE (acronym for 'Evaluation of Pathologies potentially Induced by CaEsium') to collect scientific information on non-cancer effects possibly induced by chronic exposures to low doses of ionizing radiation with the view of addressing a question raised by several French NGOs related to health consequences of the Chernobyl nuclear accident in children. The implementation of the program was preceded by a pilot phase to ensure that the project would be feasible and determine the conditions for implementing an epidemiological study on a population of several thousand children. The EPICE program focused on childhood cardiac arrhythmias started in May 2009 for 4 years, in partnership with the Russian Bryansk Diagnostic Center. The purpose of this cross-sectional study was to determine the prevalence of cardiac arrhythmias in the Bryansk oblast (depending on the contamination of the territory and the caesium-137 whole-body burden) and to assess whether caesium-137 was or not a factor associated with the onset of cardiac arrhythmias. To address these questions, a study bringing together 18 152 children aged 2 to 18 years was initiated; each child received three medical examinations (ECG, echocardiography, and caesium-137 whole-body activity measurement) and some of them were given with a 24-hour Holter monitoring and blood tests. The findings of the study, currently submitted to an international journal justifying that no results can be given at this step, allow us to answer clearly to the issue of radiation-induced childhood arrhythmia, a subject that has been debated for many years. Our results will be certainly helpful for health professionals responsible for the monitoring of population exposed to the releases from the Fukushima Dai-ichi nuclear power plant and also useful for future comparative study in children exposed to ionizing radiation in other contexts, such as cancer radiation therapies.

Keywords: Caesium-137, cardiac arrhythmia, Chernobyl, children

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Authors: H. Shokouhmand, M. Tajerian

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A numerical investigation of laminar forced convection flows through a square cross section micro heat pipe by applying electrohydrodynamic (EHD) field has been studied. In the present study, pentane is selected as working fluid. Temperature and velocity profiles and heat transfer enhancement in the micro heat pipe by using EHD field at the two-dimensional and single phase fluid flow in steady state regime have been numerically calculated. At this model, only Coulomb force is considered. The study has been carried out for the Reynolds number 10 to 100 and EHD force field up to 8 KV. Coupled, non-linear equations governed on the model (continuity, momentum, and energy equations) have been solved simultaneously by CFD numerical methods. Steady state behavior of affecting parameters, e.g. friction factor, average temperature, Nusselt number and heat transfer enhancement criteria, have been evaluated. It has been observed that by increasing Reynolds number, the effect of EHD force became more significant and for smaller Reynolds numbers the rate of heat transfer enhancement criteria is increased. By obtaining and plotting the mentioned parameters, it has been shown that the EHD field enhances the heat transfer process. The numerical results show that by increasing EHD force field the absolute value of Nusselt number and friction factor increases and average temperature of fluid flow decreases. But the increasing rate of Nusselt number is greater than increasing value of friction factor, which makes applying EHD force field for heat transfer enhancement in micro heat pipes acceptable and applicable. The numerical results of model are in good agreement with the experimental results available in the literature.

Keywords: micro heat pipe, electrohydrodynamic force, Nusselt number, average temperature, friction factor

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Authors: Mohammad Arif, Soumen Chatterjee, Krishnendu Gupta

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The peri-urban interface is an area of transition where the urban and rural areas meet and interact. So the peri-urban areas, which is characterized by strong urban influence, easy access to markets, services and other inputs, are ready supplies of labour but distant from the land paucity and pollution related to urban growth. Hence, the present study is primarily aimed at quantifying the spatio-temporal pattern of land use/land cover change during the last three decades (i.e., 1987 to 2016) in the peri-urban area of Burdwan city. In the recent past, the morphology of the study region has rapid change due to high growth of population and establishment of industries. The change has predominantly taken place along the State and National Highway 2 (NH-2) and around the Burdwan Municipality for meeting both residential and commercial purposes. To ascertain the degree of change in land use and land cover, over the specified time, satellite imageries and topographical sheets are employed. The data is processed through appropriate software packages to arrive at a deduction that most of the land use changes have occurred by obliterating agricultural land & water bodies and substituting them by built area and industrial spaces. Geospatial analysis of study area showed that this area has experienced a steep increase (30%) of built-up areas and excessive decrease (15%) in croplands between 1987 and 2016. Increase in built-up areas is attributed to the increase of out-migration during this period from the core city. This study also examined social, economic and institutional factors that lead to this rapid land use change in peri-urban areas of the Burdwan city by carrying out a field survey of 250 households in peri-urban areas. The research concludes with an urgency for regulating land subdivisions in peri-urban areas to prevent haphazard land use development. It is expected that the findings of the study would go a long way in facilitating better policy making.

Keywords: growth, land use land cover, morphology, peri-urban, policy making

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Authors: M. D. Antoine

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Despite the widespread use of complementary and alternative medicine (CAM) for autistic children, little is known about the communication flow between the different parties involved in autism care (e.g., parents/caregivers, conventional providers, alternative practitioners). This study aimed to describe how communication occurs through the first year following an autism spectrum disorder (ASD) diagnosis to identify challenges and potential barriers to communication within the healthcare system in Ottawa, Canada. From an ecological perspective, we collected qualitative data through 12 semi-structured interviews with six parents/caregivers, three conventional providers (e.g., family doctor, neurodevelopmental pediatrician, psychologist), and three alternative practitioners (e.g., naturopath, occupational therapist, speech and language pathologist) operating in Ottawa. We interpreted the data using thematic analysis. Findings revealed communication challenges between the parents/caregivers and conventional providers while they experience better communication flow with fewer challenges in alternative care settings. However, parents/caregivers are the only links between the health professionals of both streams. From the five contexts examined: organizational, interpersonal, media, cultural, and political-legal, we found four themes (provider knowledge, care integration, flexible care, and time constraints) underlining specific barriers to communication flow between the parties involved in the care of autistic children. The increasing interest in alternative medicine is forcing changes in the healthcare system. Communications occur outside the norms making openings for better communication and information-sharing increasingly essential. Within the identified themes in the current study, the necessity for better communication between all parties involved in the care of autistic children is evident. More ASD and CAM-related training for providers would support effective parent/caregiver-provider communication. The findings of the current study contribute to a better understanding of the role of communication in the care management of autism, which has implications for effective autism care.

Keywords: alternative medicine, autism care management, autism spectrum disorder, conventional medicine, parent-provider communication

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Authors: Firdous Nizar, Carmela Cucuzzella

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This paper explores how the integrated design process (IDP) was adopted for an architectural project. The IDP is a relatively new approach to collaborative design in architectural design projects in Canada. It has gained much traction recently as the closest possible approach to the successful management of low energy building projects and has been advocated as a productive method for multi-disciplinary collaboration within complex projects. This study is based on the premise that there are explicit and implicit dimensions of power within the integrated design process (IDP) in the green building industry that may or may not lead to irreconcilable differences in a process that demands consensus. To gain insight on the potential gap between the theoretical promises and practical realities of the IDP, a review of existing IDP literature is compared with a case study analysis of a competition-based architectural project in Canada, a first to incorporate the IDP in its overall design format. This paper aims to address the undertheorized power relations of the IDP in a real project. It presents a critical assessment through the lens of the combined theories of deliberative democracy by Jürgen Habermas, with that of agonistic pluralism by political theorist Chantal Mouffe. These two theories are intended to more appropriately embrace the conflictual situations in collaborative environments, and shed light on the relationships of power, between engineers, city officials, architects, and designers in this conventional consensus-based model. In addition, propositions for a shift in approach that embraces conflictual differences among its participants are put forth based on concepts of critical spatial practice by Markus Meissen. As IDP is a relatively new design process, it requires much deliberation on its structure from the theoretical framework built in this paper in order to unlock its true potential.

Keywords: agonistic pluralism, critical spatial practice, deliberative democracy, integrated design process

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Authors: Tafadzwa Makonese, Harold Annegarn, Patricia Forbes

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Residential coal combustion is one of the largest sources of carbonaceous aerosols in the Highveld region of South Africa, significantly affecting the local and regional climate. In this study, we investigated single coal burning particles emitted when using different fire-ignition techniques (top-lit up-draft vs bottom-lit up-draft) and air ventilation rates (defined by the number of air holes above and below the fire grate) in selected informal braziers. Aerosol samples were collected on nucleopore filters at the SeTAR Centre Laboratory, University of Johannesburg. Individual particles (~700) were investigated using a scanning electron microscope equipped with an energy-dispersive X-ray spectroscopy (EDS). Two distinct forms of spherical organic particles (SOPs) were identified, one less oxidized than the other. The particles were further classified into "electronically" dark and bright, according to China et al. [2014]. EDS analysis showed that 70% of the dark spherical organic particles balls had higher (~60%) relative oxygen content than in the bright SOPs. We quantify the morphology of spherical organic particles and classify them into four categories: ~50% are bare single particles; ~35% particles are aggregated and form diffusion accretion chains; 10% have inclusions; and 5% are deformed due to impaction on filter material during sampling. We conclude that there are two distinct kinds of coal burning spherical organic particles and that dark SOPs are less volatile than bright SOPs. We also show that these spherical organic particles are similar in nature and characteristics to tar balls observed in biomass combustion, and that they have the potential to absorb sunlight thereby affecting the earth’s radiative budget and climate. This study provides insights on the mixing states, morphology, and possible formation mechanisms of these organic particles from residential coal combustion in informal stoves.

Keywords: spherical organic particles, residential coal combustion, fixed-bed, aerosols, morphology, stoves

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Authors: Yebeen Ji, Jimin Yun, Kwonhoo Kim

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Magnesium alloys were limited for industrial applications due to having a limited slip system and high plastic anisotropy. It has been known that specific textures were formed during processing (rolling, etc.), and These textures cause poor formability. To solve these problems, many researchers have studied controlling texture by adding rare-earth elements. However, the high cost limits their use; therefore, alternatives are needed to replace them. Although Pb addition doesn’t directly improve magnesium properties, it has been known to suppress the diffusion of other alloying elements and reduce grain boundary energy. These characteristics are similar to the additions of rare-earth elements, and a similar texture behavior is expected as well. However, there is insufficient research on this. Therefore, this study investigates the behavior of texture and microstructure development after adding Pb to magnesium. This study compared and analyzed AZ61 alloy and Mg-15wt%Pb alloy to determine the effect of adding solute elements. The alloy was hot rolled and annealed to form a single phase and initial texture. Afterward, the specimen was set to contraction and elongate parallel to the rolling surface and the rolling direction and then subjected to high-temperature plane strain compression under the conditions of 723K and 0.05/s. Microstructural analysis and texture measurements were performed by SEM-EBSD. The peak stress in the true strain-stress curve after compression was higher in AZ61, but the shape of the flow curve was similar for both alloys. For both alloys, continuous dynamic recrystallization was confirmed to occur during the compression process. The basal texture developed parallel to the compressed surface, and the pole density was lower in the Mg-15wt%Pb alloy. It is confirmed that this change in behavior is because the orientation distribution of recrystallized grains has a more random orientation compared to the parent grains when Pb is added.

Keywords: Mg, texture, Pb, DRX

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Authors: Bianca W. O. Silva, Adriana C. M. Andrade, Gustavo C. M. Lucena, Virna M. S. Lima

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Introduction: Basic life support (BLS) involves the immediate recognition of cardiopulmonary arrest. Each year, 359.400 and 275.000 individuals with cardiac arrest are attended in emergency departments in USA and Europe. Brazilian data shows that 200.000 cardiac arrests occur every year, and half of them out of the hospital. Medical schools around the world teach BLS in the first years of the course, but studies show that there is a decline of the knowledge as the years go by, affecting the chain of survival. The objective was to analyze the knowledge of medical students about BLS and the retention of this learning throughout the course. Methods: This study included 150 students who were at the second and third year of a medical school in Salvador, Bahia, Brazil. The instrument of data collection was a structured questionnaire composed of 20 questions based on the 2015 American Heart Association guideline. The Pearson Chi-square test was used in order to study the association between previous training, sex and semester with the degree of knowledge of the students. The Kruskal-Wallis test was used to evaluate the different yields obtained between the various semesters. The number of correct answers was described by average and quartiles. Results: Regarding the degree of knowledge, 19.6% of the female students reached the optimal classification, a better outcome than the achieved by the male participants. Of those with previous training, 33.33% were classified as good and optimal, none of the students reached the optimal classification and only 2.2% of them were classified as bad (those who did not have 52.6% of correct answers). The analysis of the degree of knowledge related to each semester revealed that the 5th semester had the highest outcome: 30.5%. However, the acquaintance presented by the semesters was generally unsatisfactory, since 50% of the students, or more, demonstrated knowledge levels classified as bad or regular. When confronting the different semesters and the achieved scores, the value of p was 0.831. Conclusion: It is important to focus on the training of medical professionals that are capable of facing emergency situations, improving the systematization of care, and thereby increasing the victims' possibility of survival.

Keywords: basic life support, cardiopulmonary ressucitacion, education, medical students

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Authors: Madelaine F. Gatchalian, Mary Jane D. Tepora

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This study was designed to determine the relationship between learning environment and motivation of CNHS, SY 2012-2013. There were 376 respondents taken randomly. Frequency distribution, percentage, mean, standard deviation, Mann Whitney Test, Kruskall Wallis One-way ANOVA and Spearman Rank Correlational Coefficient were used in analyzing the data. As to age, most of the respondents were 13 years old while female students outnumbered the male students. Majority of parents’ educational attainment of CNHS students were high school/vocational graduates. Most fathers worked in the private sector, while majority of the mothers were unemployed whose family income range from Php 5,000.00 to Php 14,999.00. Most of the respondents were first child composed of five family members. Findings showed no significant differences in perceived learning environment when respondents were grouped in terms of age, sex, parents’ educational attainment, parents’ occupation, sibling order and number of family members. Only monthly family income showed significant differences in perceived learning environment. There are no significant differences in perceived learning motivation when respondents were grouped in terms of age, sex, parents’ educational attainment (father), parents’ occupation (father), sibling order, and number of family members. Parents’ educational attainment (mother), parents’ occupation (mother) and monthly family income showed significant differences in perceived learning motivation. There is significant relationship between the six subscales of perceived learning environment, namely: student cohesiveness, teacher support, involvement, task orientation, cooperation and equity and perceived learning motivation of CNHS students, SY, 2012-2013. The results of this study indicated that learning environment including student cohesiveness, teachers support, involvement, task orientation, cooperation and equity is significantly related to students’ learning motivation.

Keywords: learning environment, motivation, demographic profile, secondary students

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Authors: Emily Schuler, Cristina M. S. B. Dias

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The increase of human aging is a phenomenon observed in world scale and allows the experience of several roles within the family. Nowadays grandparents can see their grandchildren growing up and having children, becoming great-grandparents, and thus adding another generation in the network of relationships. Consequently, more and more multigenerational families are emerging, formed by four or even five generations, and therefore more vertically. Thus, the objective of this research was to understand the role of great-grandparents, as well as the intergenerational repercussions of this role in their lives and that of their relatives. More specifically it was intended: to analyze the meaning of being great-grandparents in the family, from the perspective of each generation; identify the activities performed by their great-grandparents; identify the legacy that the great-grandparents wish to convey; characterize the needs and feelings experienced by the great-grandparents and their families; understand intergenerational relations permeated by the presence of great-grandparents among family members. It is a multiple case study with four families consisting of four generations and a family with five generations, thus totaling twenty-two participants; three great-grandmothers, two great-grandfathers, and one great-great-grandmother. As for the other generations, five children, grandchildren, great-grandchildren, and a great-great-grandchild were interviewed. As a research instrument, a semi-directed interview was used, with a specific script for each generation, as well as a questionnaire with the sociodemographic data of the participants. The data were analyzed through thematic content analysis. The main results pointed out the following: 1) As for the feelings experienced when becoming great-grandparents, they reported joy, satisfaction, and gratitude; 2) The support provided by them, most of the time, is of the emotional type; 3) The family relationship appeared quite significant, being characterized especially in the form of visits; 4) Conflicts exist, but seem to be circumvented with wisdom and much respect; 5) The legacies transmitted by them are related to faith, solidarity, education, and order; 6) The meaning of being great-grandmother is intimately linked to the feeling of transcendence, the sense of having fulfilled the purpose of life and also its continuity in grandchildren and great-grandchildren. In other generations, the appreciation of the great-grandparents, perceived as wise people, has been observed and can contribute as teachers to the new generations. It is hoped to give visibility to this generation still little studied in our country.

Keywords: great-grandparents, intergenerational relation, multigenerational families, transgenerational legacies

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Authors: Abrha Ybeyn Gebremedhn, Yitea Seneshaw Getahun, Alebachew Shumye Moges, Fikrey Tesfay

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Rainfed agriculture in Ethiopia has failed to produce enough food, to achieve the increasing demand for food. Pinpointing the appropriate site for rainwater harvesting (RWH) have a substantial contribution to increasing the available water and enhancing agricultural productivity. The current study related to the identification of the potential RWH sites was conducted at the Chacha watershed central highlands of Ethiopia which is endowed with rugged topography. The Geographic Information System with Analytical Hierarchy Process was used to generate the different maps for identifying appropriate sites for RWH. In this study, 11 factors that determine the RWH locations including slope, soil texture, runoff depth, land cover type, annual average rainfall, drainage density, lineament intensity, hydrologic soil group, antecedent moisture content, and distance to the roads were considered. The overall analyzed result shows that 10.50%, 71.10%, 17.90%, and 0.50% of the areas were found under highly, moderately, marginally suitable, and unsuitable areas for RWH, respectively. The RWH site selection was found highly dependent on a slope, soil texture, and runoff depth; moderately dependent on drainage density, annual average rainfall, and land use land cover; but less dependent on the other factors. The highly suitable areas for rainwater harvesting expansion are lands having a flat topography with a soil textural class of high-water holding capacity that can produce high runoff depth. The application of this study could be a baseline for planners and decision-makers and support any strategy adoption for appropriate RWH site selection.

Keywords: runoff depth, antecedent moisture condition, AHP, weighted overlay, water resource

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Authors: W. Thongwat, B. Terakulsatit

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The study area is Kham Sakaesaeng District in Nakhon Ratchasima Province, the south section of Northeastern Thailand, located in the Lower Khorat-Ubol Basin. This region is the one of saline soil area, located in a dry plateau and regularly experience standing with periods of floods and alternating with periods of drought. Especially, the drought in the summer season causes the major saline soil and saline water problems of this region. The general cause of dry land salting resulted from salting on irrigated land, and an excess of water leading to the rising water table in the aquifer. The purpose of this study is to determine the relationship of physical and chemical properties between the soil and groundwater. The soil and groundwater samples were collected in both rainy and summer seasons. The content of pH, electrical conductivity (EC), total dissolved solids (TDS), chloride and salinity were investigated. The experimental result of soil and groundwater samples show the slightly pH less than 7, EC (186 to 8,156 us/cm and 960 to 10,712 us/cm), TDS (93 to 3,940 ppm and 480 to 5,356 ppm), chloride content (45.58 to 4,177,015 mg/l and 227.90 to 9,216,736 mg/l), and salinity (0.07 to 4.82 ppt and 0.24 to 14.46 ppt) in the rainy and summer seasons, respectively. The distribution of chloride content and salinity content were interpolated and displayed as a map by using ArcMap 10.3 program, according to the season. The result of saline soil and brined groundwater in the study area were related to the low-lying topography, drought area, and salt-source exposure. Especially, the Rock Salt Member of Maha Sarakham Formation was exposed or lies near the ground surface in this study area. During the rainy season, salt was eroded or weathered from the salt-source rock formation and transported by surface flow or leached into the groundwater. In the dry season, the ground surface is dry enough resulting salt precipitates from the brined surface water or rises from the brined groundwater influencing the increasing content of chloride and salinity in the ground surface and groundwater.

Keywords: environmental geology, soil salinity, geochemistry, groundwater hydrology

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Authors: Filip Ščerba, Veronika Pochylá

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Performing of the acts within criminal proceedings usually takes too long and thus this phenomenon can be regarded as one of the most burning problems which have plagued the criminal justice not only in the Czech Republic but at least all over Europe for the last few decades. This problem obviously has to be dealt with and thus the need to tackle this issue has resulted in the trend which is sometimes called Criminal Justice Rationalization, i.e. introducing and enforcing methods supporting the increase in efficiency of the criminal justice in order to make the criminal proceedings shorter and administrative procedure easier. This resulted in the introduction of institutes such as e.g. diversions in criminal proceedings or other forms of shortened pre-trial proceedings, which may be used primarily for dealing with less serious crimes. But also the institute, which was originally mentioned in connection with the system of criminal law in the countries belonging to the Anglo-Saxon legal order where it is frequently called of plea bargaining, has been introduced into the criminal law of many European countries, and it may be applied also in cases of serious crimes. All these special and shortened forms of criminal proceedings are connected with limited extent of process of evidence; in fact, some of these specific forms of criminal proceedings are designed for the purpose to simplify the process of evidence. That is also the reason, why some of these procedures are conditioned with the defendant’s confession. Main hypothesis: Limited process of evidence represents also a potential conflict with certain fundamental principles upon which the criminal proceeding in the Continental legal system is based. (A conflict with principle of material truth may be considered as the most important problem. This principle states that the bodies in criminal proceedings must clarify the facts of the case beyond reasonable doubt to such extent that a decision can be made; the defendant’s confession does not mean that these bodies are freed from the duty to review all the circumstances and facts of the case. Such principle is typical for criminal law in Central European region.) Basic methodologies: The paper is going to analyze such a problem of weakening of the principle of material truth in modern criminal law. Such analysis will be provided primarily on the base of the Czech criminal law, but also other legal regulations will be taken into consideration, and its result may have some relevance for all legal regulations belonging to the Continental legal system, so the paper offers also a comparison with legal systems of other Central European countries.

Keywords: burden of proof, central European countries, criminal justice rationalization, criminal proceeding, Czech legislation, Czech republic, defendant, diversions, evidence, fundamental principles, plea bargaining, pre-trial proceedings, principle of material truth, process of evidence, process of evidence

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Authors: Zahid Ullah, Atlas Khan

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The rapid advancements in data collection, storage, and processing capabilities have led to an explosion of data in various domains. In this era of big data, mathematical sciences play a crucial role in uncovering valuable insights and driving informed decision-making through data analytics. The purpose of this abstract is to present the latest advances in mathematical sciences and their application in harnessing the power of data analytics. This abstract highlights the interdisciplinary nature of data analytics, showcasing how mathematics intersects with statistics, computer science, and other related fields to develop cutting-edge methodologies. It explores key mathematical techniques such as optimization, mathematical modeling, network analysis, and computational algorithms that underpin effective data analysis and interpretation. The abstract emphasizes the role of mathematical sciences in addressing real-world challenges across different sectors, including finance, healthcare, engineering, social sciences, and beyond. It showcases how mathematical models and statistical methods extract meaningful insights from complex datasets, facilitating evidence-based decision-making and driving innovation. Furthermore, the abstract emphasizes the importance of collaboration and knowledge exchange among researchers, practitioners, and industry professionals. It recognizes the value of interdisciplinary collaborations and the need to bridge the gap between academia and industry to ensure the practical application of mathematical advancements in data analytics. The abstract highlights the significance of ongoing research in mathematical sciences and its impact on data analytics. It emphasizes the need for continued exploration and innovation in mathematical methodologies to tackle emerging challenges in the era of big data and digital transformation. In summary, this abstract sheds light on the advances in mathematical sciences and their pivotal role in unveiling the power of data analytics. It calls for interdisciplinary collaboration, knowledge exchange, and ongoing research to further unlock the potential of mathematical methodologies in addressing complex problems and driving data-driven decision-making in various domains.

Keywords: mathematical sciences, data analytics, advances, unveiling

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Authors: Yan Ding, Fei Yan, Ji Liang, Hong Jiang, Xiaoguang Yang, Xu Qian

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The health status of GonjiKolela District, Amhara Region, Ethiopia is below its national average, and a sub-project of China UK Global Health Support Programme (GHSP) is expected to increase the uptake of a suite of reproductive, maternal, newborn and child health (RMNCH) interventions there. To explore what is on the ground and what could be helpful for the uptake of RMNCH services in GonjiKolela, a qualitative study was performed as part of the baseline assessment before the implementation of the project. Nine key informants from GonjiKolela were interviewed with self-designed interview guides and they were from the district Health Office, health centers, health posts, women health development army (community volunteer groups), mothers of newborns, and also a gynecologist from the maternal and child health center which is the referral center for pregnant women for this project. The interview were transcribed into words and sorted with qualitative analysis software MAXqda. Content analysis was mainly used to analyze the data. The district health office, the health centers and the health posts all had focal persons taking care of the management and provision of RMNCH services, and RMNCH related indicators were recorded and reported at each level routinely. In addition, district government and administration at community/administrative village level kept a close eye on the reduction of maternal, neonatal and child mortality. Women Health Development Amy at household level supported health workers at community/administrative village level (called health extension workers) in tracing, recording and reporting pregnant women, newborn and under-five children,organizing events for health education, demonstrating and leading health promotion activities, and stimulating the utilization of RMNCH.

Keywords: Reproductive Maternal Newborn and Child Health, Health Care Utilization, Qualitative Study, Ethiopia

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Authors: Anees Tahir

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Margin financing plays a significant role in Pakistan's stock market (PSX), offering investors the opportunity to maximize profits by borrowing funds from financiers to purchase marginable stocks. However, this financial practice raises several Shariah-related concerns. The study follows legal doctrinal research methodology. It explains and analyzes the law of margin financing prevailing in PSX and compares it with the principles of Shariah. It also examines and investigates the practices of margin financing from the perspective of Shariah. As part of the study, the researcher has conducted structured interviews with the Shariah advisors of the finance industry, academicians, market practitioners, and regulators. Thus, the study analyzes the findings of interviews. This article explores the legal framework and practice of margin financing in Pakistan from a Shariah perspective. The article investigates various issues relating to margin financing, including the fundamental concern of interest-based lending, which contravenes Islamic principles. It also highlights the problematic subject matter of margin financing, often involving non-Shariah compliant securities. Additionally, the article addresses the restriction on proprietary rights and the problematic element of speculation associated with margin financing. To provide a Shariah-compliant alternative, the Securities and Exchange Commission of Pakistan (SECP) introduced Murabahah Shares Financing (MSF) in 2019. However, the focus of the market is still on conventional margin financing. In the opinion of the researcher, the effective implementation of MSF is imperative because in the absence of such an alternative, the faith sensitive investor will remain deprived of a level playing field, and he is unable to get required financing opportunities through a halal and Shariah-compliant manner. This article argues that margin financing in its current form is incompatible with Shariah principles and should be discontinued. It is recommended that the SECP should gradually phase out the use of margin financing and increase reliance on MSF to provide faith-sensitive and committed investors with Shariah-compliant financing options.

Keywords: margin financing, marginable stocks, faith sensitive investor, Murabahah shares financing

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Authors: Rasha Al-Saedi, Anthony Meijer

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The progress of new porous materials has increased rapidly over the past decade for use in applications such as catalysis, gas storage and removal of environmentally unfriendly species due to their high surface area and high thermal stability. In this work, a theoretical study of the zirconium-based metal organic framework (MOFs) were examined in order to determine their potential for gas adsorption of various guest molecules: CO2, N2, CH4 and H2. The zirconium cluster consists of an inner Zr6O4(OH)4 core in which the triangular faces of the Zr6- octahedron are alternatively capped by O and OH groups which bound to nine formate groups and three benzoate groups linkers. General formula is [Zr(μ-O)4(μ-OH)4(HCOO)9((phyO2C)3X))] where X= CH2OH, CH2NH2, CH2CONH2, n(NH2); (n = 1-3). Three types of adsorption sites on the Zr metal center have been studied, named according to capped chemical groups as the ‘−O site’; the H of (μ-OH) site removed and added to (μ-O) site, ‘–OH site’; (μ-OH) site removed, the ‘void site’ where H2O molecule removed; (μ-OH) from one site and H from other (μ-OH) site, in addition to no defect versions. A series of investigations have been performed aiming to address this important issue. First, density functional theory DFT-B3LYP method with 6-311G(d,p) basis set was employed using Gaussian 09 package in order to evaluate the gas adsorption performance of missing-linker defects in zirconium cluster. Next, study the gas adsorption behaviour on different functionalised zirconium clusters. Those functional groups as mentioned above include: amines, alcohol, amide, in comparison with non-substitution clusters. Then, dispersion-corrected density functional theory (DFT-D) calculations were performed to further understand the enhanced gas binding on zirconium clusters. Finally, study the water effect on CO2 and N2 adsorption. The small functionalized Zr clusters were found to result in good CO2 adsorption over N2, CH4, and H2 due to the quadrupole moment of CO2 while N2, CH4 and H2 weakly polar or non-polar. The adsorption efficiency was determined using the dispersion method where the adsorption binding improved as most of the interactions, for example, van der Waals interactions are missing with the conventional DFT method. The calculated gas binding strengths on the no defect site are higher than those on the −O site, −OH site and the void site, this difference is especially notable for CO2. It has been stated that the enhanced affinity of CO2 of no defect versions is most likely due to the electrostatic interactions between the negatively charged O of CO2 and the positively charged H of (μ-OH) metal site. The uptake of the gas molecule does not enhance in presence of water as the latter binds to Zr clusters more strongly than gas species which attributed to the competition on adsorption sites.

Keywords: density functional theory, gas adsorption, metal- organic frameworks, molecular simulation, porous materials, theoretical chemistry

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