Search results for: special steel moment frame

Authors: Riofrio Jonathan, Fernandez Guillermo

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Renewable energy represented around 80% of the energy matrix for power generation in Ecuador during 2020, so the deployment of current public policies is focused on taking advantage of the high presence of renewable sources to carry out several electrification projects. These projects are part of the portfolio sent to the United Nations Framework on Climate Change (UNFCCC) as a commitment to reduce greenhouse gas emissions (GHG) in the established national determined contribution (NDC). In this sense, the Ecuadorian Organic Energy Efficiency Law (LOEE) published in 2019 promotes E-mobility as one of the main milestones. In fact, it states that the new vehicles for urban and interurban usage must be E-buses since 2025. As a result, and for a successful implementation of this technological change in a national context, it is important to deploy land surveys focused on technical and geographical areas to keep the quality of services in both the electricity and transport sectors. Therefore, this research presents a technological and energy comparison between a conventional diesel bus and its equivalent E-bus. Both vehicles fulfill all the technical requirements to ride in the study-case city, which is Ambato in the province of Tungurahua-Ecuador. In addition, the analysis includes the development of a model for the energy estimation of both technologies that are especially applied in a highland city such as Ambato. The altimetry of the most important bus routes in the city varies from 2557 to 3200 m.a.s.l., respectively, for the lowest and highest points. These operation conditions provide a grade of novelty to this paper. Complementary, the technical specifications of diesel buses are defined following the common features of buses registered in Ambato. On the other hand, the specifications for E-buses come from the most common units introduced in Latin America because there is not enough evidence in similar cities at the moment. The achieved results will be good input data for decision-makers since electric demand forecast, energy savings, costs, and greenhouse gases emissions are computed. Indeed, GHG is important because it allows reporting the transparency framework that it is part of the Paris Agreement. Finally, the presented results correspond to stage I of the called project “Analysis and Prospective of Electromobility in Ecuador and Energy Mix towards 2030” supported by Deutsche Gesellschaft für Internationale Zusammenarbeit (GIZ).

Keywords: high altitude cities, energy planning, NDC, e-buses, e-mobility

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Authors: Özgür Öztürk, Cumhur Sipahi, Hande Yeşil

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Implant retained restorations commonly consist of a metal-framework veneered with ceramic or composite facings. The increasing and expanding use of indirect resin composites in dentistry is a result of innovations in materials and processing techniques. Of special interest to the implant restorative field is the possibility that composites present significantly lower peak vertical and transverse forces transmitted at the peri-implant level compared to metal-ceramic supra structures in implant-supported restorations. A 43-year-old male patient referred to the department of prosthodontics for an implant retained fixed prosthesis. The clinical and radiographic examination of the patient demonstrated the presence of an implant in the right mandibular first molar tooth region. A considerable amount of marginal bone loss around the implant was detected in radiographic examinations combined with a remarkable peri-implant soft tissue deficiency. To minimize the chewing loads transmitted to the implant-bone interface it was decided to fabricate an indirect composite resin veneered single metal crown over a screw-retained abutment. At the end of the treatment, the functional and aesthetic deficiencies were fully compensated. After a 6 months clinical and radiographic follow-up period the not any additional pathologic invasion was detected in the implant-bone interface and implant retained restoration did not reveal any vehement complication.

Keywords: dental implant, fixed partial dentures, indirect composite resin, peri-implant defects

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Authors: Jyoti Srivastava, Sandhya S. Kaushik, Mallika Tewari, Hari S. Shukla

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Little information is available about the development of psychological well being over time among women who have been undergoing treatment for breast cancer. The aim of this study was to identify the trajectories of depression anxiety and stress among women with early-stage breast cancer. Of the 48 Indian women with newly diagnosed early-stage breast cancer recruited from surgical oncology unit, 39 completed an interview and were assessed for depression anxiety and stress (Depression Anxiety Stress Scale-DASS 21) before their first course of chemotherapy (baseline) and follow up interviews at 3, 6 and 9 months thereafter. Growth mixture modeling was used to identify distinct trajectories of Depression Anxiety and Stress symptoms. Logistic Regression analysis was used to evaluate the characteristics of women in distinct groups. Most women showed mild to moderate level of depression and anxiety (68%) while normal to mild level of stress (71%). But one in 11 women was chronically anxious (9%) and depressed (9%). Young age, having a partner, shorter education and receiving chemotherapy but not radiotherapy might characterize women whose psychological symptoms remain strong nine months after diagnosis. By looking beyond the mean, it was found that several socio-demographic and treatment factors characterized the women whose depression, anxiety and stress level remained severe even nine months after diagnosis. The results suggest that support provided to cancer patients should have a special focus on a relatively small group of patient most in need.

Keywords: psychological well being, growth mixture modeling, logistic regression analysis, socio-demographic factors

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Authors: Harikrishna Yadav Nanganuru, Narasimhulu Korrapati

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The demand for the lead (Pb) in the battery industry has been growing for last twenty years. On an average about 2.35 million tons of lead is used in the battery industry. According to the survey of supply and demand battery industry is using 75% of lead produced every year. Due to the increase in battery scrap, secondary lead production has been increasing in this decade. Europe and USA together account for 75% of the world’s secondary lead production. The effluent from used battery scrap consists of high concentrations of lead. Unauthorized disposal of spent batteries, which contain intolerable concentration of lead, into landfills or municipal water canals causes release of Pb into the environment. Lead is one of the toxic heavy metals that have large damaging effects on the human health. Due to its persistence and toxicity, the presence of Pb in drinking water is considered as a special concern. Accumulation of Pb in the human body for long period of time can result in the malfunctioning of some organs. Many technologies have been developed for the removal of lead using microorganisms. In this paper, effluent was taken from the spent battery scrap and was characterized by inductively coupled plasma atomic emission spectrometer. Microorganisms play an important role in removal of lead from the contaminated sites. So, the bacteria were isolated from the effluent. Optimum conditions for the microbial growth and applied for the lead removal. These bacterial cells were immobilized and used for the removal of Pb from the known concentration of metal solution. Scanning electron microscopic (SEM) studies were shown that the Pb was efficiently adsorbed by the immobilized bacteria. From the results of Atomic Absorption Spectroscopy (AAS), 83.40 percentage of Pb was removed in a batch culture.

Keywords: adsorption, effluent, immobilization, lead (Pb)

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Authors: Ma Yuzhe, Burra Venkata Durga Kumar

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The computer is a great invention. As people use computers more and more frequently, the demand for PCs is growing, and the performance of computer hardware is also rising to face more complex processing and operation. However, the operating system, which provides the soul for computers, has stopped developing at a stage. In the face of the high price of UNIX (Uniplexed Information and Computering System), batch after batch of personal computer owners can only give up. Disk Operating System is too simple and difficult to bring innovation into play, which is not a good choice. And MacOS is a special operating system for Apple computers, and it can not be widely used on personal computers. In this environment, Linux, based on the UNIX system, was born. Linux combines the advantages of the operating system and is composed of many microkernels, which is relatively powerful in the core architecture. Linux system supports all Internet protocols, so it has very good network functions. Linux supports multiple users. Each user has no influence on their own files. Linux can also multitask and run different programs independently at the same time. Linux is a completely open source operating system. Users can obtain and modify the source code for free. Because of these advantages of Linux, it has also attracted a large number of users and programmers. The Linux system is also constantly upgraded and improved. It has also issued many different versions, which are suitable for community use and commercial use. Linux system has good security because it relies on a file partition system. However, due to the constant updating of vulnerabilities and hazards, the using security of the operating system also needs to be paid more attention to. This article will focus on the analysis and discussion of Linux security issues.

Keywords: Linux, operating system, system management, security

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Authors: Saji Varghese

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Naturally dried and fallen coconut leaves and found in abundance in India and other coconut growing regions of the world. These fallen coconut leaves are usually burnt by farmers in landfills and open kitchens, leading to CO2 and particulate emissions. The innovation of biodegradable drinking straws from naturally dried and fallen coconut leaves by this researcher and his team has opened up opportunities to create value out of this agri-waste leading to i. prevention of burning of these discarded leaves ii. income generating opportunities to women in rural areas of coconut growing regions iii. an alternative to single use plastic straws. The team has developed five special purpose machines, which are deployed in the three villages on a pilot basis where 36 women are employed. The women are trained in the use of these machines, and the straws which are in good demand are sold globally. The present paper analyses the prospective impact of this innovation on the incomes of women working at the straw production centres and the consequent impact on their standards of living, The paper also analyses the impact of this innovation in the reduction of CO2 and particulate emissions and makes a case for support from Govt and Non Govt organizations in coconut growing regions to set up straw production centres to boost rural circular economy and to reduce carbon footprint and eliminate plastic pollution

Keywords: drinking straws, coconut leaves, circular economy, sustainability

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Authors: Marilia Correa Parecis De Oliveira

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This research looks at the novel Miguel e os demônios (2009), by the contemporary Brazilian author Lourenço Mutarelli. In it, the presence of film language resources is remarkable, creating thus a kind of scripted writing. We intend to analyze the presence of film language in work under study, in which there is a mixture of the characteristics of the novel and screenplay genres, trying to explore which aesthetic and meaning effects of the ownership of a visual language for the creation of a literary text create in the novel. The objective of this research is to identify and analyze the formal and thematic aspects that characterize the hybridity of literature and film in the novel by Lourenço Mutarelli. The method employed comprises reading and production cataloging of theoretical and critical texts, literary and film theory, historical review about the author, and also the realization of an analytical and interpretative reading of novel. In Miguel e os demônios there is a range of formal and thematic elements of popular narrative genres such as the detective story and action film, with a predominance of verb forms in the present and NPs - features that tend to make present the narrated scenes, as in the cinema. The novel, in this sense, is located in an intermediate position between the literary text and the pre-film text, as though filled with proper elements of the language of film, you can not fit it categorically in the genre script, since it does not reduce the script because aspires to be read as a novel. Therefore, the difficulty of fitting the work in a single gender also refused to be extra-textual factors - such as your publication as novel - but, rather, by the binary classifications serve solely to imprison the work on a label, which impoverish not only reading the text, as also the possibility of recognizing literature as a constant dialogue space and interaction with other media. We can say, therefore, that frame the work Miguel e os demônios in one of the two genres (novel or screenplay) proves not enough, since the text is revealed a hybrid narrative, consisting in a kind of scripted writing. In this sense, it is like a text that is born in a society saturated by audiovisual in their daily lives in order to be consumed by readers who, in ascending scale, exchange books by visual narratives. However, the novel uses film's resources without giving up its constitution as literature; on the contrary, it enriches the visual and linguistically, dialoguing with the complex contemporary horizon marked by the cultural industry.

Keywords: Brazilian literature, cinema, Lourenço Mutarelli, screenplay

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Authors: Henrique Rangel, Alexandre Fadel, Igor De Lazari, Bianca Neri, Carlos Bolonha

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This paper promotes a comparative analysis of American and Brazilian models of federalism assuming their levels of political centralization as main criterion. The central problem faced herein is the Brazilian approach of Unitarian regime. Although the hegemony of federative form after 1989, Brazil had a historical frame of political centralization that remains under the 1988 constitutional regime. Meanwhile, United States framed a federalism in which States absorb significant authorities. The hypothesis holds that the amount of alternative criteria of federalization – which can generate political centralization –, and the way they are upheld on judicial review, are crucial to understand the levels of political centralization achieved in each model. To test this hypothesis, the research is conducted by a methodology temporally delimited to 1994-2014 period. Three paradigmatic precedents of U.S. Supreme Court were selected: United States vs. Morrison (2000), on gender-motivated violence, Gonzales vs. Raich (2005), on medical use of marijuana, and United States vs. Lopez (1995), on firearm possession on scholar zones. These most relevant cases over federalism in the recent activity of Supreme Court indicates a determinant parameter of deliberation: the commerce clause. After observe the criterion used to permit or prohibit the political centralization in America, the Brazilian normative context is presented. In this sense, it is possible to identify the eventual legal treatment these controversies could receive in this Country. The decision-making reveals some deliberative parameters, which characterizes each federative model. At the end of research, the precedents of Rehnquist Court promote a broad revival of federalism debate, establishing the commerce clause as a secure criterion to uphold or not the necessity of centralization – even with decisions considered conservative. Otherwise, the Brazilian federalism solves them controversies upon in a formalist fashion, within numerous and comprehensive – sometimes casuistic too – normative devices, oriented to make an intense centralization. The aim of this work is indicate how jurisdictional federalism found in United States can preserve a consistent model with States robustly autonomous, while Brazil gives preference to normative mechanisms designed to starts from centralization.

Keywords: constitutional design, federalism, U.S. Supreme Court, legislative authority

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Authors: Gerald H. Artisen, Miah Joy O Awing, Elydia O. Ayat, Rachel L. Ayangwa, Zeah D. Baggas, Aspen S. Baguiyac, Delight D. Baguiyac, Kristine G. Bakidan, Nemesis B. Bakidan, Ketly B. Balanggao, Rhea G. Bala-Is, Hope Lulet A. Lomioan

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The study investigated the prevalence and risk factors associated with postpartum depression among mothers in the Pasil, Kalinga, contributing to a better understanding of the mental health challenges faced by this specific population. This research utilized a cross-sectional descriptive study to assess postpartum depression prevalence and identify contributing factors in Pasil, utilizing a quantitative approach and collecting data on sociodemographic characteristics, obstetric data, and the Edinburgh Postnatal Depression Scale. The study concluded that probable depression can be seen among mothers in the Pasil, which resulted in a risk of suicidality with a percentage of 40.08. Additionally, most of the respondents are aged 28–32, married, have a college degree, are unemployed, have a monthly income of 1,000–5,000, are female, have hypertension, gave birth naturally, have two children, have a planned pregnancy, and are currently breastfeeding. Lastly, the study found that mothers in Pasil who have unplanned pregnancies under obstetric factors are at high risk of developing postpartum depression, with a p-value below the 0.05 level. The study recommends barangay health professionals develop initiatives to inform aspiring mothers about postpartum depression (PPD) and resources to help them adjust to motherhood. It also recommends frequent check-ins with new mothers to identify special healthcare needs. Programs should be independently funded by LGUs, and support from family and relatives is recommended to prevent PPD.

Keywords: maternal health, postpartum depression, mothers, Pasil

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Authors: J. Thiele

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Teachers working at vocational Colleges are often confronted with the problem, that many students graduated from different schools and therefore each had a different education. Especially in mathematics many students lack fundamentals or had different priorities at their previous schools. Furthermore, these vocational Colleges have to provide Graduations for many different working-fields, with different core themes. The Colleges are interested in measuring the different Education levels of their students and providing assistance for those who need to catch up. The Project mathe-meistern was initiated to remedy this problem at vocational Colleges. For this purpose, online-tests were developed. The aim of these tests is to evaluate basic mathematical abilities of the students. The tests are online Multiple-Choice-Tests with a total of 65 Items. They are accessed online with a unique Transaction-Number (TAN) for each participant. The content is divided in several Categories (Arithmetic, Algebra, Fractions, Geometry, etc.). After each test, the student gets a personalized summary depicting their strengths and weaknesses in mathematical Basics. Teachers can visit a special website to examine the results of their classes or single students. In total 5830 students did participate so far. For standardization and optimization purposes the tests are being evaluated, using the classic and probabilistic Test-Theory regarding Objectivity, Reliability and Validity, annually since 2015. This Paper is about the Optimization process considering the Rasch-scaling and Standardization of the tests. Additionally, current results using standardized tests will be discussed. To achieve this Competence levels and Types of errors of students attending vocational Colleges in Nordrheinwestfalen, Germany, were determined, using descriptive Data and Distractorevaluations.

Keywords: diagnostical tests in mathematics, distractor devaluation, test-optimization, test-theory

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Authors: Itay Harlap

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Over the past decade, LGBT figures have become increasingly visible on Israeli television in its various channels and genres. In recent years, however, the representation of gays on Israeli television has undergone an interesting shift, whereby many television texts feature gay people as fathers. These texts, mostly news items and documentaries, usually present gay parenthood as a positive phenomenon. The question in paper is whether LGBT parenting (in reality and as representation) fated to be part of the homonormativity that characterizes the LGBT community in Israel, or can it be an alternative to the hegemonic discourse? This paper embraces a dialectical position and explores the tension between mainstream and radical, or homonormativity and queer politics in the specific Israeli Jewish context through a textual and discursive reading of a selection of television programs that revolve principally around gay parenting in Israel. The first part of this lecture addresses the cultural and social context that generated these representations, dealing with three key Israeli areas: The fertility cult, the evolution of the LGBT community, and the evolution of local television. The second part offers a queer reading of these ‘positive’ representations (mainly in special reports on the news and programs labeled as ‘documentaries’ by broadcasters) and highlight the possible price of the ‘bear hug’ given by Israeli media to gay parents. The last part focuses on a single case study, the TV serial drama Ima Veabaz, and suggests that this drama exposes the performative aspect of parenting and the connection between ethnicity and fertility, and offers an alternative to normative displays of gay parenting.

Keywords: fatherhood, heteronormativity, Israel, queer theory, television

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Authors: Frikha Rim, Abdelmoula Bouayed Nouha, Rebai Tarek

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Pregnancy is a hypercoagulable state which causing a defective maternal haemostatic response and leading to thrombosis of the uteroplacental vasculature, that might cause pregnancy complications as recurrent pregnancy loss (RPL). Since heritable Thrombophilic defects are associated with increased thrombosis, their prevalence was evaluated in patients with special emphasis on combinations of the above pathologies. Especially, Factor V Leiden (FVL) G1691A, methylene tetra hydro folate reductase (MTHFR) C677T, and factor II (FII) G20210A mutations are three important causes of thrombophilia, which might be related to recurrent pregnancy loss (RPL). In this study we evaluated the presence of these three mutations [factor V Leiden (FVL), prothrombin G20210A (PTG) and methylenetetrahydrofolate reductase (MTHFR) C677T] amongst 35 Tunisian women with more than 2 miscarriages, referred to our genetic counseling. DNA was extracted from peripheral blood samples and PCR-RFLP was performed for the molecular diagnosis of each mutation. Factor V Leiden and Prothrombin mutation were detected respectively in 5.7% and 2.9% of women with particular history of early fetal loss and thrombotic events. Despites the luck of strength of this study, we insist that testing for the most inherited thrombophilia (FVL and FII mutation) should be performed in women with RPL in the context of thrombotic events. Multi-centre collaboration is necessary to clarify the real impact of thrombotic molecular defects on the pregnancy outcome, to ascertain the effect of thrombophilia on recurrent pregnancy loss and then to evaluate the appropriate therapeutic approach.

Keywords: thrombophilia, recurrent pregnancy loss, factor V Leiden, prothrombin G20210A, methylene tetra hydro folate reductase

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Authors: Aarthi Sridhar, Henri Gavin, Karah Kelly

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Rolling Isolation Systems (RISs) are simple and effective means to mitigate earthquake hazards to equipment in critical and precious facilities, such as hospitals, network collocation facilities, supercomputer centers, and museums. The RIS works by isolating components acceleration the inertial forces felt by the subsystem. The RIS consists of two platforms with counter-facing concave surfaces (dishes) in each corner. Steel balls lie inside the dishes and allow the relative motion between the top and bottom platform. Formerly, a mathematical model for the dynamics of RISs was developed using Lagrange’s equations (LE) and experimentally validated. A new mathematical model was developed using Gauss’s Principle of Least Constraint (GPLC) and verified by comparing impulse response trajectories of the GPLC model and the LE model in terms of the peak displacements and accelerations of the top platform. Mathematical models for the RIS are tedious to derive because of the non-holonomic rolling constraints imposed on the system. However, using Gauss’s Principle of Least constraint to find the equations of motion removes some of the obscurity and yields a system that can be easily extended. Though the GPLC model requires more state variables, the equations of motion are far simpler. The non-holonomic constraint is enforced in terms of accelerations and therefore requires additional constraint stabilization methods in order to avoid the possibility that numerical integration methods can cause the system to go unstable. The GPLC model allows the incorporation of more physical aspects related to the RIS, such as contribution of the vertical velocity of the platform to the kinetic energy and the mass of the balls. This mathematical model for the RIS is a tool to predict the motion of the isolation platform. The ability to statistically quantify the expected responses of the RIS is critical in the implementation of earthquake hazard mitigation.

Keywords: earthquake hazard mitigation, earthquake isolation, Gauss’s Principle of Least Constraint, nonlinear dynamics, rolling isolation system

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Authors: Neeraj Vij, Christian Leber, Kenneth Schmidt

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Introduction: Total knee arthroplasty is a common procedure. It is well known that the biomechanics of the knee do not fully return to their normal state. Motion analysis has been used to study the biomechanics of the knee after total knee arthroplasty. The purpose of this scoping review is to summarize the current use of gait analysis in total knee arthroplasty and to identify the preoperative motion analysis parameters for which a systematic review aimed at determining the reliability and validity may be warranted. Materials and Methods: This IRB-exempt scoping review followed the Preferred Reporting Items for Systematic Reviews and Meta-Analyses extension for Scoping Reviews (PRISMA-ScR) checklist strictly. Five search engines were searched for a total of 279 articles. Articles underwent a title and abstract screening process followed by full-text screening. Included articles were placed in the following sections: the role of gait analysis as a research tool for operative decisions, other research applications for motion analysis in total knee arthroplasty, gait analysis as a tool in predicting radiologic outcomes, gait analysis as a tool in predicting clinical outcomes. Results: Eleven articles studied gait analysis as a research tool in studying operative decisions. Motion analysis is currently used to study surgical approaches, surgical techniques, and implant choice. Five articles studied other research applications for motion analysis in total knee arthroplasty. Other research applications for motion analysis currently include studying the role of the unicompartmental knee arthroplasty and novel physical therapy protocols aimed at optimizing post-operative care. Two articles studied motion analysis as a tool for predicting radiographic outcomes. Preoperative gait analysis has identified parameters than can predict postoperative tibial component migration. 15 articles studied motion analysis in conjunction with clinical scores. Conclusions: There is a broad range of applications within the research domain of total knee arthroplasty. The potential application is likely larger. However, the current literature is limited by vague definitions of ‘gait analysis’ or ‘motion analysis’ and a limited number of articles with preoperative and postoperative functional and clinical measures. Knee adduction moment, knee adduction impulse, total knee range of motion, varus angle, cadence, stride length, and velocity have the potential for integration into composite clinical scores. A systematic review aimed at determining the validity, reliability, sensitivities, and specificities of these variables is warranted.

Keywords: motion analysis, joint replacement, patient-reported outcomes, knee surgery

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Authors: Xiyang Li, Qi Yu, Lun Zhang

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In the face of natural disasters and other emergency situations, determining the optimal location of rescue centers is crucial for improving rescue efficiency and minimizing impact on affected populations. This paper proposes a method that integrates genetic algorithms (GA) and backpropagation neural networks (BPNN) to address the site selection optimization problem for emergency rescue centers. We utilize BPNN to accurately estimate the cost of delivering supplies from rescue centers to each temporary camp. Moreover, a genetic algorithm with a special partially matched crossover (PMX) strategy is employed to ensure that the number of temporary camps assigned to each rescue center adheres to predetermined limits. Using the population distribution data during the 2022 epidemic in Jiading District, Shanghai, as an experimental case, this paper verifies the effectiveness of the proposed method. The experimental results demonstrate that the BPNN-GA method proposed in this study outperforms existing algorithms in terms of computational efficiency and optimization performance. Especially considering the requirements for computational resources and response time in emergency situations, the proposed method shows its ability to achieve rapid convergence and optimal performance in the early and mid-stages. Future research could explore incorporating more real-world conditions and variables into the model to further improve its accuracy and applicability.

Keywords: emergency rescue centers, genetic algorithms, back-propagation neural networks, site selection optimization

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Authors: Shoumodip Roy, Ankit Singhania, K. R. K. Rao, Ravi Shankar, M. K. Agarwal, R. V. Ramna, Uttam Singh

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The productivity of a blast furnace and the quality of the hot metal produced are significantly dependent on the smoothness and stability of furnace operation. The permeability of the furnace bed, as well as the gas flow pattern, influences the steady control of process parameters. The softening – melting zone that is formed inside the furnace contributes largely in distribution of the gas flow and the bed permeability. A better shape of softening-melting zone enhances the performance of blast furnace, thereby reducing the fuel rates and improving furnace life. Therefore, predictive model of the softening- melting zone profile can be utilized to control and improve the furnace operation. The shape of softening-melting zone depends upon the physical and chemical properties of the agglomerates and iron ore charged in the furnace. The variations in the agglomerate proportion in the burden at G Blast furnace disturbed the furnace stability. During such circumstances, it was analyzed that a w-shape softening-melting zone profile was formed inside the furnace. The formation of w-shape zone resulted in poor bed permeability and non-uniform gas flow. There was a significant increase in the heat loss at the lower zone of the furnace. The fuel demand increased, and the huge production loss was incurred. Therefore, visibility of softening-melting zone profile was necessary in order to pro-actively optimize the process parameters and thereby to operate the furnace smoothly. Using stave temperatures, a model was developed that predicted the shape of the softening-melting zone inside the furnace. It was observed that furnace operated smoothly during inverse V-shape of the zone and vice-versa during w-shape. This model helped to control the heat loss, optimize the burden distribution and lower the fuel rate at G Blast Furnace, TSL Jamshedpur. As a result of furnace stabilization productivity increased by 10% and fuel rate reduced by 80 kg/thm. Details of the process have been discussed in this paper.

Keywords: agglomerate, blast furnace, permeability, softening-melting

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Authors: Ibrahim A. Al-Sulaihi, Khalid S. Al-Gahtani, Abdullah M. Al-Sugair, Aref A. Abadel

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Achieving environmental sustainability is one of the important issues considered in many countries’ vision. Green/Sustainable building is widely used terminology for describing a friendly environmental construction. Applying sustainable practices has a significant importance in various fields, including construction field that consumes an enormous amount of resource and causes a considerable amount of waste. The need for sustainability is increased in the regions that suffering from the limitation of natural resource and extreme weather conditions such as Saudi Arabia. Since buildings designs are getting sophisticated, the need for tools, which support decision-making for sustainability issues, is increasing, especially in the design and preconstruction stages. In this context, Building Information Modeling (BIM) can aid in performing complex building performance analyses to ensure an optimized sustainable building design. Accordingly, this paper introduces a roadmap towards developing a systematic approach for presenting the sustainability of buildings using BIM. The approach includes set of main processes including; identifying the sustainability parameters that can be used for sustainability assessment in Saudi Arabia, developing sustainability assessment method that fits the special circumstances in the Kingdom, identifying the sustainability requirements and BIM functions that can be used for satisfying these requirements, and integrating these requirements with identified functions. As a result, the sustainability-BIM approach can be developed which helps designers in assessing the sustainability and exploring different design alternatives at the early stage of the construction project.

Keywords: green buildings, sustainability, BIM, rating systems, environment, Saudi Arabia

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Authors: Susana Gonçalves, Joana Lencart, Anabela Gregório Dias

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Introduction: In combination with chemotherapy, Total Body Irradiation (TBI) is most used as part of the conditioning regimen prior to allogeneic hematopoietic stem cell transplantation. Conventional TBI techniques have a long application time but non-conformality of beam-application with the inability to individually spare organs at risk. Our institution’s intention is to start using Volumetric Modulated Arc Therapy (VMAT) techniques to increase homogeneity of delivered radiation. As a first approach, a dosimetric plan was performed on a computed tomography (CT) scan of a Rando Alderson antropomorfic phantom (head and torso), using a set of six arcs distributed along the phantom. However, a full body anthropomorphic phantom is essential to carry out technique validation and implementation. Our aim is to define the physical and chemical characteristics and the ideal manufacturing procedure of upper and lower limbs to our anthropomorphic phantom, for later validate TBI using VMAT. Materials and Methods: To study the better fit between our phantom and limbs, a CT scan of Rando Alderson anthropomorphic phantom was acquired. CT was performed on GE Healthcare equipment (model Optima CT580 W), with slice thickness of 2.5 mm. This CT was also used to access the electronic density of soft tissue and bone through Hounsfield units (HU) analysis. Results: CT images were analyzed and measures were made for the ideal upper and lower limbs. Upper limbs should be build under the following measures: 43cm length and 7cm diameter (next to the shoulder section). Lower limbs should be build under the following measures: 79cm length and 16.5cm diameter (next to the thigh section). As expected, soft tissue and bone have very different electronic density. This is important to choose and analyze different materials to better represent soft tissue and bone characteristics. The approximate HU values of the soft tissue and for bone shall be 35HU and 250HU, respectively. Conclusion: At the moment, several compounds are being developed based on different types of resins and additives in order to be able to control and mimic the various constituent densities of the tissues. Concurrently, several manufacturing techniques are being explored to make it possible to produce the upper and lower limbs in a simple and non-expensive way, in order to finally carry out a systematic and appropriate study of the total body irradiation. This preliminary study was a good starting point to demonstrate the feasibility of TBI with VMAT.

Keywords: TBI, VMAT, anthropomorphic phantom, tissue equivalent materials

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Authors: Mohammad K. Abedin, Mohammad Shahjahan, Zeenat Sultana, Tawfique Jahan, Jesmin Akter

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To strengthen social and behavior change communication (SBCC) capacity of Ministry of Health and Family Welfare (MoHFW) of the Government of Bangladesh, BCCP/BKMI developed two eLearning courses providing opportunities for professional development of SBCC Program Managers who have no access to training or refreshers training. The two eLearning courses – Message and Material Development (MMD) and Monitoring and Evaluation (MandE) of SBCC programs – went online in September 2015, where all users could register their participation so results could be monitored. Methodology: To assess the uses of these courses a randomly selected sample was collected to run a pre and post-test analyses and a phone survey were conducted. Systematic random sampling was used to select a sample of 75 MandE and 25 MMD course participants from a sampling frame of 179 and 51 respectively. Results: As of September 2016, more than 179 learners have completed the MandE course, and 49 learners have completed the MMD course. The users of these courses are program managers, university faculty members, and students. Encouraging results were revealed from the analysis of pre and post-test scores and a phone survey three months after course completion. Test scores suggested a substantial increase in knowledge. The pre-test scores findings suggested that about 19% learners scored high on the MandE. The post-test scores finding indicated a high score (92%) of the sample across 4 modules of MandE. For MMD course in pre-test scoring, 30% of the learners scored high, and 100% scored high at the post-test. It was found that all the learners in the phone survey have discussed the courses. Most of the sharing occurred with colleagues and friends, usually through face to face (70%) interaction. The learners reported that they did recommend the two courses to concerned people. About 67% MandE and 76% MMD learners stated that the concepts that they had to learn during the course were put into practice in their work settings. The respondents for both MandE and MMD courses have provided a valuable set of suggestions that would further strengthen the courses. Conclusions: The study showed that the initiative offered ample opportunities to build capacity in various ways in which the eLearning courses were used. It also highlighted the importance of scaling up these efforts to further strengthen the outcomes.

Keywords: e-learning course, message & material development, monitoring & evaluation, social and behavior change communication

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Authors: Yari Vecchio, Margherita Masi, Jorgelina Di Pasquale

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Adoption of Precision Agriculture (PA) is involved in a multidimensional and complex scenario. The process of adopting innovations is complex and social inherently, influenced by other producers, change agents, social norms and organizational pressure. Complexity depends on factors that interact and influence the decision to adopt. Farm and operator characteristics, as well as organizational, informational and agro-ecological context directly affect adoption. This influence has been studied to measure drivers and to clarify 'bottlenecks' of the adoption of agricultural innovation. Making decision process involves a multistage procedure, in which individual passes from first hearing about the technology to final adoption. Awareness is the initial stage and represents the moment in which an individual learns about the existence of the technology. 'Static' concept of adoption has been overcome. Awareness is a precondition to adoption. This condition leads to not encountering some erroneous evaluations, arose from having carried out analysis on a population that is only in part aware of technologies. In support of this, the present study puts forward an empirical analysis among Italian farmers, considering awareness as a prerequisite for adoption. The purpose of the present work is to analyze both factors that affect the probability to adopt and determinants that drive an aware individual to not adopt. Data were collected through a questionnaire submitted in November 2017. A preliminary descriptive analysis has shown that high levels of adoption have been found among younger farmers, better educated, with high intensity of information, with large farm size and high labor-intensive, and whose perception of the complexity of adoption process is lower. The use of a logit model permits to appreciate the weight played by the intensity of labor and complexity perceived by the potential adopter in PA adoption process. All these findings suggest important policy implications: measures dedicated to promoting innovation will need to be more specific for each phase of this adoption process. Specifically, they should increase awareness of PA tools and foster dissemination of information to reduce the degree of perceived complexity of the adoption process. These implications are particularly important in Europe where is pre-announced the reform of Common Agricultural Policy, oriented to innovation. In this context, these implications suggest to the measures supporting innovation to consider the relationship between various organizational and structural dimensions of European agriculture and innovation approaches.

Keywords: adoption, awareness, complexity, precision agriculture

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Authors: K. Genise, S. Murthy

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Introductory Statement: The results of this retrospective chart review suggest the effects of bacterial colonization in critically ill children with viral bronchiolitis, currently unproven, are clinically insignificant. Background: Viral bronchiolitis is one of the most prevalent causes of illness requiring hospitalization among children worldwide and one of the most common reasons for admission to pediatric intensive care. It has been hypothesized that co-infection with bacteria results in more severe clinical outcomes. Conversely, the effects of bacterial colonization in critically ill patients with bronchiolitis are poorly defined. Current clinical management of colonized patients consists primarily of supportive therapies with the role of antibiotics remaining controversial. Methods: A retrospective review of all critically ill children admitted to the BC Children’s Hospital Pediatric Intensive Care Unit (PICU) from 2014-2017 with a diagnosis of bronchiolitis was performed. Routine testing in this time frame consisted of complete pathogen testing, including PCR for Streptococcus pneumoniae. Analyses were performed to determine the impact of bacterial colonization and antibiotic use on a primary outcome of PICU length-of-stay, with secondary outcomes of hospital length-of-stay and duration of ventilation. Results: There were 92 patients with complete pathogen testing performed during the assessed timeframe. A comparison between children with detected Streptococcus pneumoniae (n=22) and those without (n=70) revealed no significant (p=0.20) differences in severity of illness on presentation as per Pediatric Risk of Mortality III scores (mean=3.0). Patients colonized with S. pneumoniae had significantly shorter PICU stays (p=0.002), hospital stays (p=0.0001) and duration of non-invasive ventilation (p=0.002). Multivariate analyses revealed that these effects on length of PICU stay and duration of ventilation do not persist after controlling for antibiotic use, presence of radiographic consolidation, age, and severity of illness (p=0.15, p=0.32). The relationship between colonization and duration of hospital stay persists after controlling for these variables (p=0.008). Conclusions: Children with viral bronchiolitis colonized with S. pneumoniae do not appear to have significantly different PICU length-of-stays or duration of ventilation compared to children who are not colonized. Colonized children appear to have shorter hospital stays. The results of this study suggest bacterial colonization is not associated with increased severity of presenting illness or negative clinical outcomes.

Keywords: bronchiolitis, colonization, critical care, pediatrics, pneumococcal, infection

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Authors: Fahd I. Alghunaimi, Hind S. Dossary, Norah W. Aljuryyed, Tawfik A. Saleh

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Produced water (PW) is one of the largest by-volume waste streams and one of the most challenging effluents in the oil and gas industry. This is due to the variation of contaminants that make up PW. Severalmaterialshavebeen developed, studied, and implemented to remove hydrocarbonsfrom PW. Adsorption is one of the most effective ways ofremoving oil fromPW. In this work, three new and cost-effective hydrophobic adsorbentmaterials based on 9-octadecenoic acid grafted graphene (POG) were synthesized for oil/water separation. Graphene derived from graphite was modified with 9-octadecenoic acid to yield 9-octadecenoic acid grafted graphene (OG). The newsynthesized materials which called POG25, POG50, and POG75 were characterized by using N₂-physisorption (BET) and Fourier transform infrared (FTIR). The BET surface area of POG75 was the highest with 288 m²/g, whereas POG50 was 225 m²/g and POG25 was lowest 79 m²/g. These three materials were also evaluated for their oil-water separation efficiency using a model mixture, whichdemonstrated that POG-75 has the highest oil removal efficiency and the faster rate of the adsorption (Figure-1). POG75 was regenerated, and its performance was verified again with a little reduced adsorption rate compared to the fresh material. The mixtures that used in the performance test were prepared by mixing nonpolar organic liquids such as heptane, dodecane, or hexadecane into the colored water. In general, the new materials showed fast uptake of the certain quantity of the oildue to the high hydrophobicity nature of the materials, which repel water as confirmed by the contact angle of approximately 150˚. Besides that, novel superhydrophobic material was also synthesized by introducing hydrophobic branches of laurate on the surface of the stainless steel mesh (SSM). This novel mesh could help to hold the novel adsorbent materials in a column to remove oil from PW. Both BOG-75 and the novel mesh have the potential to remove oil contaminants from produced water, which will help to provide an opportunity to recover useful components, in addition, to reduce the environmental impact and reuse produced water in several applications such as fracturing.

Keywords: graphite to graphene, oleophilic, produced water, separation

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Authors: Sergo Esadze

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Seismic resistance norms require calculation of cantilevers on vertical components of the base seismic acceleration. Long span cantilevers, as a rule, must be calculated as a separate construction element. According to the architectural-planning solution, functional purposes and environmental condition of a designing buildings/structures, long span cantilever construction may be of very different types: both by main bearing element (beam, truss, slab), and by material (reinforced concrete, steel). A choice from these is always linked with bearing construction system of the building. Research of vertical seismic vibration of these constructions requires individual approach for each (which is not specified in the norms) in correlation with model of seismic load. The latest may be given both as deterministic load and as a random process. Loading model as a random process is more adequate to this problem. In presented paper, two types of long span (from 6m – up to 12m) reinforcement concrete cantilever beams have been considered: a) bearing elements of cantilevers, i.e., elements in which they fixed, have cross-sections with large sizes and cantilevers are made with haunch; b) cantilever beam with load-bearing rod element. Calculation models are suggested, separately for a) and b) types. They are presented as systems with finite quantity degree (concentrated masses) of freedom. Conditions for fixing ends are corresponding with its types. Vertical acceleration and vertical component of the angular acceleration affect masses. Model is based on assumption translator-rotational motion of the building in the vertical plane, caused by vertical seismic acceleration. Seismic accelerations are considered as random processes and presented by multiplication of the deterministic envelope function on stationary random process. Problem is solved within the framework of the correlation theory of random process. Solved numerical examples are given. The method is effective for solving the specific problems.

Keywords: cantilever, random process, seismic load, vertical acceleration

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Authors: Nam-Hee Kim, Jang-Hoon Ko, Kwon-Hee Lee

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A relief valve is a mechanical element to keep safety by controlling high pressure. Usually, the high pressure is relieved by using the spring force and letting the fluid to flow from another way out of system. When its normal pressure is reached, the relief valve can return to initial state. The relief valve in this study has been applied for pressure vessel, evaporator, piping line, etc. The relief valve should be designed for smooth operation and should satisfy the structural safety requirement under operating condition. In general, the structural analysis is performed by following fluid flow analysis. In this process, the FSI (Fluid-Structure Interaction) is required to input the force obtained from the output of the flow analysis. Firstly, this study predicts the velocity profile and the pressure distribution in the given system. In this study, the assumptions for flow analysis are as follows: • The flow is steady-state and three-dimensional. • The fluid is Newtonian and incompressible. • The walls of the pipe and valve are smooth. The flow characteristics in this relief valve does not induce any problem. The commercial software ANSYS/CFX is utilized for flow analysis. On the contrary, very high pressure may cause structural problem due to severe stress. The relief valve is made of body, bonnet, guide, piston and nozzle, and its material is stainless steel. To investigate its structural safety, the worst case loading is considered as the pressure of 700 bar. The load is applied to inside the valve, which is greater than the load obtained from FSI. The maximum stress is calculated as 378 MPa by performing the finite element analysis. However, the value is greater than its allowable value. Thus, an alternative design is suggested to improve the structural performance through case study. We found that the sensitive design variable to the strength is the shape of the nozzle. The case study is to vary the size of the nozzle. Finally, it can be seen that the suggested design satisfy the structural design requirement. The FE analysis is performed by using the commercial software ANSYS/Workbench.

Keywords: relief valve, structural analysis, structural design, strength, safety factor

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Authors: Cansu Tari, Ute Poerschke

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Sustainable campus design and planning in Higher Education requires an entire action plan and coordination of physical, educational, and social systems. Many institutions in the world are defining their sustainable development path and some are following existing green building and sustainable campus rating/ranking systems, guidelines. In the context of higher education, Turkish universities have limited academic, social and financial support related to sustainable living, building, and campus studies. While some research has been conducted in the last 60 years by farsighted academics, most of these works are based on individuals’ or small organizations’ own interests and efforts, and they are not known enough by the population of universities and possible prospective investors. Regarding the recent fast and uncontrolled growth in the Turkish Higher Education environment, setting a campus sustainability indicator set is a necessity for sustainable development of universities. The main objective of this paper is to specify the applicable sustainability indicators in the national context of Turkey, and propose a model guideline for sustainable Turkish university campuses. The analysis of Turkish legislation on environmental issues, special conditions of Turkish Higher Education system, and Turkey’s environmental risks and challenges set the backbone of the study and distinguish the set of indicators from generalized guidelines. Finally, the paper outlines some concrete suggestions for Turkish Universities to integrate sustainability efforts in their regional context. It will be useful for campus sustainability managers and planners, interested in developing action plans in their national and regional scope.

Keywords: campus sustainability, sustainability indicators, Turkish universities, national campus sustainability action plan

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Authors: Xianwei Zheng, Yuan Yan Tang

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Classical window Fourier transform has been widely used in signal processing, image processing, machine learning and pattern recognition. The related Gabor transform is powerful enough to capture the texture information of any given dataset. Recently, in the emerging field of graph signal processing, researchers devoting themselves to develop a graph signal processing theory to handle the so-called graph signals. Among the new developing theory, windowed graph Fourier transform has been constructed to establish a time-frequency analysis framework of graph signals. The windowed graph Fourier transform is defined by using the translation and modulation operators of graph signals, following the similar calculations in classical windowed Fourier transform. Specifically, the translation and modulation operators of graph signals are defined by using the Laplacian eigenvectors as follows. For a given graph signal, its translation is defined by a similar manner as its definition in classical signal processing. Specifically, the translation operator can be defined by using the Fourier atoms; the graph signal translation is defined similarly by using the Laplacian eigenvectors. The modulation of the graph can also be established by using the Laplacian eigenvectors. The windowed graph Fourier transform based on these two operators has been applied to obtain time-frequency representations of graph signals. Fundamentally, the modulation operator is defined similarly to the classical modulation by multiplying a graph signal with the entries in each Fourier atom. However, a single Laplacian eigenvector entry cannot play a similar role as the Fourier atom. This definition ignored the relationship between the translation and modulation operators. In this paper, a new definition of the modulation operator is proposed and thus another time-frequency framework for graph signal is constructed. Specifically, the relationship between the translation and modulation operations can be established by the Fourier transform. Specifically, for any signal, the Fourier transform of its translation is the modulation of its Fourier transform. Thus, the modulation of any signal can be defined as the inverse Fourier transform of the translation of its Fourier transform. Therefore, similarly, the graph modulation of any graph signal can be defined as the inverse graph Fourier transform of the translation of its graph Fourier. The novel definition of the graph modulation operator established a relationship of the translation and modulation operations. The new modulation operation and the original translation operation are applied to construct a new framework of graph signal time-frequency analysis. Furthermore, a windowed graph Fourier frame theory is developed. Necessary and sufficient conditions for constructing windowed graph Fourier frames, tight frames and dual frames are presented in this paper. The novel graph signal time-frequency analysis framework is applied to signals defined on well-known graphs, e.g. Minnesota road graph and random graphs. Experimental results show that the novel framework captures new features of graph signals.

Keywords: graph signals, windowed graph Fourier transform, windowed graph Fourier frames, vertex frequency analysis

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Authors: Veronika Zivicova, Petr Broz, Zdenek Fik, Alzbeta Mifkova, Jan Plzak, Zdenek Cada, Herbert Kaltner, Jana Fialova Kucerova, Hans-Joachim Gabius, Karel Smetana Jr.

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The possibility to determine genome-wide expression profiles of cells and tissues opens a new level of analysis in the quest to define dysregulation in malignancy and thus identify new tumor markers. Toward this long-term aim, we here address two issues on this level for head and neck cancer specimen: i) defining profiles in different regions, i.e. the tumor, the transition zone and normal control and ii) comparing complete data sets for seven individual patients. Special focus in the flanking immunohistochemical part is given to adhesion/growth-regulatory galectins that upregulate chemo- and cytokine expression in an NF-κB-dependent manner, to these regulators and to markers of differentiation, i.e. keratins. The detailed listing of up- and down-regulations, also available in printed form (1), not only served to unveil new candidates for testing as marker but also let the impact of the tumor in the transition zone become apparent. The extent of interindividual variation raises a strong cautionary note on assuming uniformity of regulatory events, to be noted when considering therapeutic implications. Thus, a combination of test targets (and a network analysis for galectins and their downstream effectors) is (are) advised prior to reaching conclusions on further perspectives.

Keywords: galectins, genome scale sequencing, squamous cell carcinoma, transition zone

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Authors: Nathalie Piquemal, Faiçal Zellama, Bathélemy Bolivar, Leyla Sall

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Canada defines itself as a country of immigration and a multicultural nation, ideologically, politically and programmatically (in terms of its integration practices). As such, principles of hospitality may seem, at first glance, incontestable, given the convergence of the views of the majority of Canadian politicians on the need to welcome, each year, a significant number of immigrants and to offer them the hospitality that facilitates their transition to Canadian citizenship. However, immigrants are welcomed in a Canadian societal context in which power and resources are unevenly distributed, resulting in complex social relationships between hosts and newcomers. Qualitative data obtained from newcomers in Winnipeg, Manitoba, Canada, focuses on experiences of hospitality, with special attention to host-guest social and power dynamics, contested policies on foreign credential and micro spaces of belongingin a multicultural context. The act of welcoming a newcomer is inherently shaped by both macropolitical structures and everyday relational practices that can lead to experiences of belonging, marginalisation, empowerment and/or disempowerment depending on economic agenda, humanitarian and humanistic orientations. We first explore the extent to which immigrants experience hospitality in relation to unequal distribution of power and resources as well as cultural discontinuities. We then examine ways in which immigrants have been able to find sanctuaries of hospitality within their own ethnocultural communities. Finally, we discuss the complexity of hospitality in a multicultural context and offer critical insights on host factors that may produce, develop and nurture hospitable environments.

Keywords: migration, hospitality, diversity, culture, race

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Authors: Tao Zhang, Nan Yan

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In recent years, the Chaoshan area, a special place located in the southeast of Guangdong province in China, actively protects religious heritage and is developing religious tourism, which is attracting many expatriate Chinese who are coming back for travel and to worship. This paper discussed three questions. Firstly, what is the current situation about the different social background of tourists’ motivation, satisfaction and behavioral intention? Secondly, is there a relationship between the motivation, satisfaction and behavioral intention and the different social backgrounds of tourists? Thirdly, what is the relationship between religious tourists’ motivation, satisfaction and behavioral intention? The research methods use a combination of qualitative analysis and quantitative analysis. Qualitative analysis uses the method of observation and interviews. Convenient sampling technique was used for quantitative analysis. The study showed that the different social backgrounds of tourists’ forms diverse cognition and experiences about religious tourism, and their motivations, satisfaction and behavioral intention as tourists vary. Tourists’ motivation and satisfaction has a positive phase relation. Tourists’ motivation with satisfaction as the intervening variable also has a positive phase effect on tourists’ behavior intention. The result shows that religious tourists’ motivations include experiencing a religious atmosphere, and having a rest and recreation. The result also shows that religious tourists want to travel with their family members and friends. While traveling, religious tourists like to talk with Buddhist monks or nuns. Compared to other tourism types, religious tourists have higher expectations about temple environment, traveling experience, peripheral service and temple management.

Keywords: behavioral intension, motivation, religious tourism, satisfaction

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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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