Search results for: Linear pocket profile

Authors: Alexander J. Severinsky, Allen L. Sessoms

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Atmospheric carbon dioxide (CO2) has dominated the discussion around the causes of climate change. This is a reflection of a 100-year time horizon for all greenhouse gases that became a norm.  The 100-year time horizon is much too long – and yet, almost all mitigation efforts, including those set in the near-term frame of within 30 years, are still geared toward it. In this paper, we show that for a 30-year time horizon, methane (CH4) is the greenhouse gas whose radiative forcing exceeds that of CO2. In our analysis, we use the radiative forcing of greenhouse gases in the atmosphere, because they directly affect the rise in temperature on Earth. We found that in 2019, the radiative forcing (RF) of methane was ~2.5 W/m2 and that of carbon dioxide was ~2.1 W/m2. Under a business-as-usual (BAU) scenario until 2050, such forcing would be ~2.8 W/m2 and ~3.1 W/m2 respectively. There is a substantial spread in the data for anthropogenic and natural methane (CH4) emissions, along with natural gas, (which is primarily CH4), leakages from industrial production to consumption. For this reason, we estimate the minimum and maximum effects of a reduction of these leakages, and assume an effective immediate reduction by 80%. Such action may serve to reduce the annual radiative forcing of all CH4 emissions by ~15% to ~30%. This translates into a reduction of RF by 2050 from ~2.8 W/m2 to ~2.5 W/m2 in the case of the minimum effect that can be expected, and to ~2.15 W/m2 in the case of the maximum effort to reduce methane leakages. Under the BAU, we find that the RF of CO2 will increase from ~2.1 W/m2 now to ~3.1 W/m2 by 2050. We assume a linear reduction of 50% in anthropogenic emission over the course of the next 30 years, which would reduce the radiative forcing of CO2 from ~3.1 W/m2 to ~2.9 W/m2. In the case of "net zero," the other 50% of only anthropogenic CO2 emissions reduction would be limited to being either from sources of emissions or directly from the atmosphere. In this instance, the total reduction would be from ~3.1 W/m2 to ~2.7 W/m2, or ~0.4 W/m2. To achieve the same radiative forcing as in the scenario of maximum reduction of methane leakages of ~2.15 W/m2, an additional reduction of radiative forcing of CO2 would be approximately 2.7 -2.15 = 0.55 W/m2. In total, one would need to remove ~660 GT of CO2 from the atmosphere in order to match the maximum reduction of current methane leakages, and ~270 GT of CO2 from emitting sources, to reach "negative emissions". This amounts to over 900 GT of CO2.

Keywords: Methane Leakages, Methane Radiative Forcing, Methane Mitigation, Methane Net Zero.

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Authors: Nthabiseng Portia Mahumapelo, Andre van Niekerk, Ndabenhle Sosibo, Nirdesh Singh

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The foundry industry generates large quantities of solid waste in the form of waste foundry sand. The ever-increasing quantities of this type of industrial waste put pressure on land-filling space and its proper management has become a global concern. The South African foundry industry is not different when it comes to this solid waste generation. Utilizing the foundry waste sand in other applications has become an attractive avenue to deal with this waste stream. In the present paper, an evaluation was done on the suitability of foundry waste sand as an additive in clay masonry products. Purchased clay was added to the foundry waste sand sample in a 50/50 ratio. The mixture was named FC sample. The FC sample was mixed with water in a pan mixer until the mixture was consistent and suitable for extrusion. The FC sample was extruded and cut into briquettes. Water absorption, shrinkage and modulus of rupture tests were conducted on the resultant briquettes. Foundry waste sand and FC samples were respectively characterized mineralogically using X-Ray Diffraction, and the major and trace elements were determined using Inductively Coupled Plasma Optical Emission Spectroscopy. Adding purchased clay to the foundry waste sand positively influenced the workability of the test sample. Another positive characteristic was the low linear shrinkage, which indicated that products manufactured from the FC sample would not be susceptible to cracking. The water absorption values were acceptable and the unfired and fired strength values of the briquette’s samples were acceptable. In conclusion, tests showed that foundry waste sand can be used as an additive in masonry clay bricks, provided it is blended with good quality clay.

Keywords: Foundry waste sand, masonry clay bricks, modulus of rupture, shrinkage.

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Authors: Atiq U. Zaman, Juliet Arnott

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This paper analyses the various benefits and barriers of residential deconstruction in the context of environmental performance and circular economy based on a case study project in Christchurch, New Zealand. The case study project “Whole House Deconstruction” which aimed, firstly, to harvest materials from a residential house, secondly, to produce new products using the recovered materials, and thirdly, to organize an exhibition for the local public to promote awareness on resource conservation and sustainable deconstruction practices. Through a systematic deconstruction process, the project recovered around 12 tonnes of various construction materials, most of which would otherwise be disposed of to landfill in the traditional demolition approach. It is estimated that the deconstruction of a similar residential house could potentially prevent around 27,029 kg of carbon emission to the atmosphere by recovering and reusing the building materials. In addition, the project involved local designers to produce 400 artefacts using the recovered materials and to exhibit them to accelerate public awareness. The findings from this study suggest that the deconstruction project has significant environmental benefits, as well as social benefits by involving the local community and unemployed youth as a part of their professional skills development opportunities. However, the project faced a number of economic and institutional challenges. The study concludes that with proper economic models and appropriate institutional support a significant amount of construction and demolition waste can be reduced through a systematic deconstruction process. Traditionally, the greatest benefits from such projects are often ignored and remain unreported to wider audiences as most of the external and environmental costs have not been considered in the traditional linear economy.

Keywords: Circular economy, construction and demolition waste, resource recovery, systematic deconstruction, sustainable waste management.

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Authors: Nadia El Alami El Hassani, Soukaina Motia, Benachir Bouchikhi, Nezha El Bari

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Doxycycline (DXy) is a cycline antibiotic, most frequently prescribed to treat bacterial infections in veterinary medicine. However, its broad antimicrobial activity and low cost, lead to an intensive use, which can seriously affect human health. Therefore, its spread in the food products has to be monitored. The scope of this work was to synthetize a sensitive and very selective molecularly imprinted polymer (MIP) for DXy detection in honey samples. Firstly, the synthesis of this biosensor was performed by casting a layer of carboxylate polyvinyl chloride (PVC-COOH) on the working surface of a gold screen-printed electrode (Au-SPE) in order to bind covalently the analyte under mild conditions. Secondly, DXy as a template molecule was bounded to the activated carboxylic groups, and the formation of MIP was performed by a biocompatible polymer by the mean of polyacrylamide matrix. Then, DXy was detected by measurements of differential pulse voltammetry (DPV). A non-imprinted polymer (NIP) prepared in the same conditions and without the use of template molecule was also performed. We have noticed that the elaborated biosensor exhibits a high sensitivity and a linear behavior between the regenerated current and the logarithmic concentrations of DXy from 0.1 pg.mL⁻¹ to 1000 pg.mL⁻¹. This technic was successfully applied to determine DXy residues in honey samples with a limit of detection (LOD) of 0.1 pg.mL⁻¹ and an excellent selectivity when compared to the results of oxytetracycline (OXy) as analogous interfering compound. The proposed method is cheap, sensitive, selective, simple, and is applied successfully to detect DXy in honey with the recoveries of 87% and 95%. Considering these advantages, this system provides a further perspective for food quality control in industrial fields.

Keywords: Electrochemical sensor, molecular imprinted polymer, doxycycline, food control.

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Authors: Thomas Rowan, Mohammed Seaid

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A fast finite volume solver for multi-layered shallow water flows with mass exchange and an erodible bed is developed. This enables the user to solve a number of complex sediment-based problems including (but not limited to), dam-break over an erodible bed, recirculation currents and bed evolution as well as levy and dyke failure. This research develops methodologies crucial to the under-standing of multi-sediment fluvial mechanics and waterway design. In this model mass exchange between the layers is allowed and, in contrast to previous models, sediment and fluid are able to transfer between layers. In the current study we use a two-step finite volume method to avoid the solution of the Riemann problem. Entrainment and deposition rates are calculated for the first time in a model of this nature. In the first step the governing equations are rewritten in a non-conservative form and the intermediate solutions are calculated using the method of characteristics. In the second stage, the numerical fluxes are reconstructed in conservative form and are used to calculate a solution that satisfies the conservation property. This method is found to be considerably faster than other comparative finite volume methods, it also exhibits good shock capturing. For most entrainment and deposition equations a bed level concentration factor is used. This leads to inaccuracies in both near bed level concentration and total scour. To account for diffusion, as no vertical velocities are calculated, a capacity limited diffusion coefficient is used. The additional advantage of this multilayer approach is that there is a variation (from single layer models) in bottom layer fluid velocity: this dramatically reduces erosion, which is often overestimated in simulations of this nature using single layer flows. The model is used to simulate a standard dam break. In the dam break simulation, as expected, the number of fluid layers utilised creates variation in the resultant bed profile, with more layers offering a higher deviation in fluid velocity . These results showed a marked variation in erosion profiles from standard models. The overall the model provides new insight into the problems presented at minimal computational cost.

Keywords: Erosion, finite volume method, sediment transport, shallow water equations.

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Authors: D. S. Gomes, A. T. Silva

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Analysis of the uncertainty quantification related to nuclear safety margins applied to the nuclear reactor is an important concept to prevent future radioactive accidents. The nuclear fuel performance code may involve the tolerance level determined by traditional deterministic models producing acceptable results at burn cycles under 62 GWd/MTU. The behavior of nuclear fuel can simulate applying a series of material properties under irradiation and physics models to calculate the safety limits. In this study, theoretical predictions of nuclear fuel failure under transient conditions investigate extended radiation cycles at 75 GWd/MTU, considering the behavior of fuel rods in light-water reactors under reactivity accident conditions. The fuel pellet can melt due to the quick increase of reactivity during a transient. Large power excursions in the reactor are the subject of interest bringing to a treatment that is known as the Fuchs-Hansen model. The point kinetic neutron equations show similar characteristics of non-linear differential equations. In this investigation, the multivariate logistic regression is employed to a probabilistic forecast of fuel failure. A comparison of computational simulation and experimental results was acceptable. The experiments carried out use the pre-irradiated fuels rods subjected to a rapid energy pulse which exhibits the same behavior during a nuclear accident. The propagation of uncertainty utilizes the Wilk's formulation. The variables chosen as essential to failure prediction were the fuel burnup, the applied peak power, the pulse width, the oxidation layer thickness, and the cladding type.

Keywords: Logistic regression, reactivity-initiated accident, safety margins, uncertainty propagation.

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Authors: Reinaldo Biscaro, Luciano R. Ferreira, Leonardo C. Biscaro, Raphael C. Biscaro, Isabela S. Vasconcelos, Laura C. R. Ferreira, Cristiano M. Galhardi, Erica P. Baciuk

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Introduction: The present study had the objective to present the profile of workers with shoulder disorders related to labor lawsuits in Brazil. The study analyzed the association between the worker’s health and the actions performed by the companies related to injured professional. The research method performed a retrospective, cross-sectional and quantitative database analysis. The documents of labor lawsuits with shoulder injury registered at the Regional Labor Court in the 15^th region (Campinas - São Paulo) were submitted to the medical examination and evaluated during the period from 2012 until 2015. The data collected were age, gender, onset of symptoms, length of service, current occupation, type of shoulder injury, referred complaints, type of acromion, associated or related diseases, company actions as CAT (workplace accident communication), compliance of NR7 by the organization (Environmental Risk Prevention Program - PPRA and Medical Coordination Program in Occupational Health - PCMSO). Results: From the 93 workers evaluated, there was a prevalence of men (58.1%), with a mean age of 42.6 y-o, and 54.8% were included in the age group 35-49 years. Regarding the length of work time in the company, 66.7% have worked for more than 5 years. There was an association between gender and current occupational status (p < 0.005), with predominance of women in household occupation (13 vs. 2) and predominance of unemployed men in job search situation (24 vs. 10) and reintegrated to work by judicial decision (8 vs. 2). There was also a correlation between pain and functional limitation (p < 0.01). There was a positive association of PPRA with the complaint of functional limitation and negative association with pain (p < 0.04). There was also a correlation between the sedentary lifestyle and the presence of PCMSO and PPRA (p < 0.04), and the absence of CAT in the companies (p < 0.001). It was concluded that the appearance or aggravation of osseous and articular shoulder pathologies in workers who have undertaken labor law suits seem to be associated with individual habits or inadequate labor practices. These data can help preventing the occurrence of these lesions by implementing local health promotion policies at work.

Keywords: Work-related accidents, cross-sectional study, shoulder lesions, labor lawsuits.

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Authors: Joe Walsh, Mike Climstein, Ian Timothy Heazlewood, Stephen Burke, Jyrki Kettunen, Kent Adams, Mark DeBeliso

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Thousands of masters athletes participate quadrennially in the World Masters Games (WMG), yet this cohort of athletes remains proportionately under-investigated. Due to a growing global obesity pandemic in context of benefits of physical activity across the lifespan, the BMI trends for this unique population was of particular interest. The nexus between health, physical activity and aging is complex and has raised much interest in recent times due to the realization that a multifaceted approach is necessary in order to counteract the obesity pandemic. By investigating age based trends within a population adhering to competitive sport at older ages, further insight might be gleaned to assist in understanding one of many factors influencing this relationship.BMI was derived using data gathered on a total of 6,071 masters athletes (51.9% male, 48.1% female) aged 25 to 91 years ( =51.5, s =±9.7), competing at the Sydney World Masters Games (2009). Using linear and loess regression it was demonstrated that the usual tendency for prevalence of higher BMI increasing with age was reversed in the sample. This trend in reversal was repeated for both male and female only sub-sets of the sample participants, indicating the possibility of improved prevalence of BMI with increasing age for both the sample as a whole and these individual sub-groups.This evidence of improved classification in one index of health (reduced BMI) for masters athletes (when compared to the general population) implies there are either improved levels of this index of health with aging due to adherence to sport or possibly the reduced BMI is advantageous and contributes to this cohort adhering (or being attracted) to masters sport at older ages.

Keywords: Aging, masters athlete, Quetelet Index, sport

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Authors: Dawid Stawski, Silviya Halacheva, Dorota Zielińska

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The surface properties of many materials can be readily and predictably modified by the controlled deposition of thin layers containing appropriate functional groups and this research area is now a subject of widespread interest. The layer-by-layer (lbl) method involves depositing oppositely charged layers of polyelectrolytes onto the substrate material which are stabilized due to strong electrostatic forces between adjacent layers. This type of modification affords products that combine the properties of the original material with the superficial parameters of the new external layers. Through an appropriate selection of the deposited layers, the surface properties can be precisely controlled and readily adjusted in order to meet the requirements of the intended application. In the presented paper a variety of anionic (poly(acrylic acid)) and cationic (linear poly(ethylene imine), polymers were successfully deposited onto the polypropylene nonwoven using the lbl technique. The chemical structure of the surface before and after modification was confirmed by reflectance FTIR spectroscopy, volumetric analysis and selective dyeing tests. As a direct result of this work, new materials with greatly improved properties have been produced. For example, following a modification process significant changes in the electrostatic activity of a range of novel nanocomposite materials were observed. The deposition of polyelectrolyte nanolayers was found to strongly accelerate the loss of electrostatically generated charges and to increase considerably the thermal resistance properties of the modified fabric (the difference in T50% is over 20oC). From our results, a clear relationship between the type of polyelectrolyte layer deposited onto the flat fabric surface and the properties of the modified fabric was identified.

Keywords: Layer-by-layer technique, polypropylene nonwoven, surface modification, surface properties.

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Authors: Abubakar Dikko

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The research investigates the causes of unemployment in Namibia, Nigeria and South Africa and the role of Capital Accumulation in reducing the unemployment profile of these economies as proposed by the post-Keynesian economics. This is conducted through extensive review of literature on the NAIRU models and focused on the post-Keynesian view of unemployment within the NAIRU framework. The NAIRU (non-accelerating inflation rate of unemployment) model has become a dominant framework used in macroeconomic analysis of unemployment. The study views the post-Keynesian economics arguments that capital accumulation is a major determinant of unemployment. Unemployment remains the fundamental socio-economic challenge facing African economies. It has been a burden to citizens of those economies. Namibia, Nigeria, and South Africa are great African nations battling with high unemployment rates. The high unemployment rate in the country led the citizens to chase away foreigners in the country claiming that they have taken away their jobs. The study proposes there is a strong relationship between capital accumulation and unemployment in Namibia, Nigeria, and South Africa, and capital accumulation is responsible for high unemployment rates in these countries. For the economies to achieve steady state level of employment and satisfactory level of economic growth and development, there is need for capital accumulation to take place. The countries in the study have been selected after a critical research and investigations. They are selected based on the following criteria; African economies with high unemployment rates above 15% and have about 40% of their workforce unemployed. This level of unemployment is the critical level of unemployment in Africa as expressed by International Labour Organization (ILO). And finally, the African countries experience a slow growth in their Gross fixed capital formation. Adequate statistical measures have been employed using a time-series analysis in the study and the results revealed that capital accumulation is the main driver of unemployment performance in the chosen African countries. An increase in the accumulation of capital causes unemployment to reduce significantly. The results of the research work will be useful and relevant to federal governments and ministries, departments and agencies (MDAs) of Namibia, Nigeria and South Africa to resolve the issue of high and persistent unemployment rates in their economies which are great burden that slows growth and development of developing economies. Also, the result can be useful to World Bank, African Development Bank and International Labour Organization (ILO) in their further research and studies on how to tackle unemployment in developing and emerging economies.

Keywords: Capital accumulation, NAIRU, post-Keynesian economics, unemployment.

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Authors: Javad Taherahmadi, Mohammad Jafarian, Mohammad Naser Asefi

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The global capacity of wind power has dramatically increased in recent years. Therefore, improving the technology of wind turbines to take different advantages of this enormous potential in the power grid, could be interesting subject for scientists. The doubly-fed induction generator (DFIG) wind turbine is a popular system due to its many advantages such as the improved power quality, high energy efficiency and controllability, etc. With an increase in wind power penetration in the network and with regard to the flexible control of wind turbines, the use of wind turbine systems to improve the dynamic stability of power systems has been of significance importance for researchers. Subsynchronous oscillations are one of the important issues in the stability of power systems. Damping subsynchronous oscillations by using wind turbines has been studied in various research efforts, mainly by adding an auxiliary control loop to the control structure of the wind turbine. In most of the studies, this control loop is composed of linear blocks. In this paper, simple adaptive control is used for this purpose. In order to use an adaptive controller, the convergence of the controller should be verified. Since adaptive control parameters tend to optimum values in order to obtain optimum control performance, using this controller will help the wind turbines to have positive contribution in damping the network subsynchronous oscillations at different wind speeds and system operating points. In this paper, the application of simple adaptive control in DFIG wind turbine systems to improve the dynamic stability of power systems is studied and the essential condition for using this controller is considered. It is also shown that this controller has an insignificant effect on the dynamic stability of the wind turbine, itself.

Keywords: Almost strictly positive real, doubly-fed induction generator, simple adaptive control, subsynchronous oscillations, wind turbine.

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Authors: Hlaing Zaw Oo, N. Kostromina, V. Osipchik, T. Kravchenko, K. Yakovleva

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The process of modification of ed-20 epoxy resin synthesized by vinyl-containing compounds is considered. It is shown that the introduction of vinyl-containing compounds into the composition based on epoxy resin ED-20 allows adjusting the technological and operational characteristics of the binder. For improvement of the properties of epoxy resin, following modifiers were selected: polyvinylformalethyl, polyvinyl butyral and composition of linear and aromatic amines (Аramine) as a hardener. Now the big range of hardeners of epoxy resins exists that allows varying technological properties of compositions, and also thermophysical and strength indicators. The nature of the aramin type hardener has a significant impact on the spatial parameters of the mesh, glass transition temperature, and strength characteristics. Epoxy composite materials based on ED-20 modified with polyvinyl butyral were obtained and investigated. It is shown that the composition of resins based on derivatives of polyvinyl butyral and ED-20 allows obtaining composite materials with a higher complex of deformation-strength, adhesion and thermal properties, better water resistance, frost resistance, chemical resistance, and impact strength. The magnitude of the effect depends on the chemical structure, temperature and curing time. In the area of concentrations, where the effect of composite synergy is appearing, the values of strength and stiffness significantly exceed the similar parameters of the individual components of the mixture. The polymer-polymer compositions form their class of materials with diverse specific properties that ensure their competitive application. Coatings with high performance under cyclic loading have been obtained based on epoxy oligomers modified with vinyl-containing compounds.

Keywords: Epoxy resins, modification, vinyl-containing compounds, deformation and strength properties.

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Authors: Orkide Donma, Mustafa M. Donma

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Obesity may lead to growing serious health problems throughout the world. Vitamin D appears to play a role in cardiovascular and metabolic health. Vitamin D deficiency may add to derangements in human metabolic systems, particularly those of children. Childhood obesity is associated with an increased risk of chronic and sophisticated diseases. The aim of this study is to investigate associations as well as possible differences related to parameters affected by obesity and their relations with vitamin D status in obese (OB) and morbid obese (MO) children. This study included a total of 78 children. Of them, 41 and 37 were OB and MO, respectively. WHO BMI-for age percentiles were used for the classification of obesity. The values above 99 percentile were defined as MO. Those between 95 and 99 percentiles were included into OB group. Anthropometric measurements were recorded. Basal metabolic rates (BMRs) were measured. Vitamin D status is determined by the measurement of 25-hydroxy cholecalciferol [25- hydroxyvitamin D3, 25(OH)D] using high-performance liquid chromatography. Vitamin D status was evaluated as deficient, insufficient and sufficient. Values < 20.0 ng/ml, values between 20-30 ng/ml and values > 30.0 ng/ml were defined as vitamin D deficient, insufficient and sufficient, respectively. Optimal 25(OH)D level was defined as ≥ 30 ng/ml. SPSSx statistical package program was used for the evaluation of the data. The statistical significance degree was accepted as p < 0.05. Mean ages did not differ between the groups. Significantly increased body mass index (BMI), waist circumference (C) and neck C as well as significantly decreased fasting blood glucose (FBG) and vitamin D values were observed in MO group (p < 0.05). In OB group, 37.5% of the children were vitamin D deficient, and in MO group the corresponding value was 53.6%. No difference between the groups in terms of lipid profile, systolic blood pressure (SBP), diastolic blood pressure (DBP) and insulin values was noted. There was a severe statistical significance between FBG values of the groups (p < 0.001). Important correlations between BMI, waist C, hip C, neck C and both SBP as well as DBP were found in OB group. In MO group, correlations only with SBP were obtained. In a similar manner, in OB group, correlations were detected between SBP-BMR and DBP-BMR. However, in MO children, BMR correlated only with SBP. The associations of vitamin D with anthropometric indices as well as some lipid parameters were defined. In OB group BMI, waist C, hip C and triglycerides (TRG) were negatively correlated with vitamin D concentrations whereas none of them were detected in MO group. Vitamin D deficiency may contribute to the complications associated with childhood obesity. Loss of correlations between obesity indices-DBP, vitamin D-TRG, as well as relatively lower FBG values, observed in MO group point out that the emergence of MetS components starts during obesity state just before the transition to morbid obesity. Aside from its deficiency state, associations of vitamin D with anthropometric measurements, blood pressures and TRG should also be evaluated before the development of morbid obesity.

Keywords: Children, morbid obesity, obesity, vitamin D.

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Authors: Nélio Veiga, Paula Ferreira, Tiago Correia, Maria J. Correia, Carlos Pereira, Odete Amaral, Ilídio J. Correia

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Introduction: The application of fissure sealants is considered to be an important primary prevention method used in dental medicine. However, the formation of microleakage gaps between tooth enamel and the fissure sealant applied is one of the most common reasons of dental caries development in teeth with fissure sealants. The association between various dental biomaterials may limit the major disadvantages and limitations of biomaterials functioning in a complementary manner. The present study consists in the incorporation of a cariostatic agent – silver diamine fluoride (SDF) – in a resin-based fissure sealant followed by the study of release kinetics by spectrophotometry analysis of the association between both biomaterials and assessment of the inhibitory effect on the growth of the reference bacterial strain Streptococcus mutans (S. mutans) in an in vitro study. Materials and Methods: An experimental in vitro study was designed consisting in the entrapment of SDF (Cariestop^® 12% and 30%) into a commercially available fissure sealant (Fissurit^®), by photopolymerization and photocrosslinking. The same sealant, without SDF was used as a negative control. The effect of the sealants on the growth of S. mutans was determined by the presence of bacterial inhibitory halos in the cultures at the end of the incubation period. In order to confirm the absence of bacteria in the surface of the materials, Scanning Electron Microscopy (SEM) characterization was performed. Also, to analyze the release profile of SDF along time, spectrophotometry technique was applied. Results: The obtained results indicate that the association of SDF to a resin-based fissure sealant may be able to increase the inhibition of S. mutans growth. However, no SDF release was noticed during the in vitro release studies and no statistical significant difference was verified when comparing the inhibitory halo sizes obtained for test and control group.  Conclusions: In this study, the entrapment of SDF in the resin-based fissure sealant did not potentiate the antibacterial effect of the fissure sealant or avoid the immediate development of dental caries. The development of more laboratorial research and, afterwards, long-term clinical data are necessary in order to verify if this association between these biomaterials is effective and can be considered for being used in oral health management. Also, other methodologies for associating cariostatic agents and sealant should be addressed.

Keywords: Biomaterial, fissure sealant, primary prevention, silver diamine fluoride, S. mutans.

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Authors: L. Agneni, F. Carta, C. Micheletta, V. Tersigni

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The development of a qualitative method to profile jobseekers is needed to improve the quality of the Public Employment Services (PES) in Italy. This is why the National Agency for Active Labour Market Policies (ANPAL) decided to introduce a Qualitative Profiling Service in the context of the activities carried out by local employment offices’ operators. The qualitative profiling service provides information and data regarding the jobseeker’s personal transition status, through a semi-structured questionnaire administered to PES clients during the guidance interview. The questionnaire responses allow PES staff to identify, for each client, proper activities and policy measures to support jobseekers in their reintegration into the labour market. Data and information gathered by the qualitative profiling tool are the following: frequency, modalities and motivations for clients to apply to local employment offices; clients’ expectations and skills; difficulties that they have faced during the previous working experiences; strategies, actions undertaken and activated channels for job search. These data are used to assess jobseekers’ personal and career characteristics and to measure their employability level (qualitative profiling index), in order to develop and deliver tailor-made action programmes for each client. This paper illustrates the use of the above-mentioned qualitative profiling service on the national territory and provides an overview of the main findings of the survey: concerning the difficulties that unemployed people face in finding a job and their perception of different aspects related to the transition in the labour market. The survey involved over 10.000 jobseekers registered with the PES. Most of them are beneficiaries of the “citizens' income”, a specific active labour policy and social inclusion measure. Furthermore, data analysis allows classifying jobseekers into a specific group of clients with similar features and behaviours, on the basis of socio-demographic variables, customers' expectations, needs and required skills for the profession for which they seek employment. Finally, the survey collects PES staff opinions and comments concerning clients’ difficulties in finding a new job and also their strengths. This is a starting point for PESs’ operators to define adequate strategies to facilitate jobseekers’ access or reintegration into the labour market.

Keywords: Labour market transition, Public Employment Services, qualitative profiling, vocational guidance.

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Authors: Chigbogu G. Ozoegwu, Sam N. Omenyi

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The objective in this work is to generate and discuss the stability results of fully-immersed end-milling process with parameters; tool mass m=0.0431kg,tool natural frequency ω_n = 5700 rads^-1, damping factor ξ=0.002 and workpiece cutting coefficient C=3.5x10^7 Nm^-7/4. Different no of teeth is considered for the end-milling. Both 1-DOF and 2-DOF chatter models of the system are generated on the basis of non-linear force law. Chatter stability analysis is carried out using a modified form (generalized for both 1-DOF and 2-DOF models) of recently developed method called Full-discretization. The full-immersion three tooth end-milling together with higher toothed end-milling processes has secondary Hopf bifurcation lobes (SHBL’s) that exhibit one turning (minimum) point each. Each of such SHBL is demarcated by its minimum point into two portions; (i) the Lower Spindle Speed Portion (LSSP) in which bifurcations occur in the right half portion of the unit circle centred at the origin of the complex plane and (ii) the Higher Spindle Speed Portion (HSSP) in which bifurcations occur in the left half portion of the unit circle. Comments are made regarding why bifurcation lobes should generally get bigger and more visible with increase in spindle speed and why flip bifurcation lobes (FBL’s) could be invisible in the low-speed stability chart but visible in the high-speed stability chart of the fully-immersed three-tooth miller.

Keywords: Chatter, flip bifurcation, modified full-discretization map stability lobe, secondary Hopf bifurcation.

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Authors: Mingren Shi, Michael Renton

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There is a world-wide need for the development of sustainable management strategies to control pest infestation and the development of phosphine (PH3) resistance in lesser grain borer (Rhyzopertha dominica). Computer simulation models can provide a relatively fast, safe and inexpensive way to weigh the merits of various management options. However, the usefulness of simulation models relies on the accurate estimation of important model parameters, such as mortality. Concentration and time of exposure are both important in determining mortality in response to a toxic agent. Recent research indicated the existence of two resistance phenotypes in R. dominica in Australia, weak and strong, and revealed that the presence of resistance alleles at two loci confers strong resistance, thus motivating the construction of a two-locus model of resistance. Experimental data sets on purified pest strains, each corresponding to a single genotype of our two-locus model, were also available. Hence it became possible to explicitly include mortalities of the different genotypes in the model. In this paper we described how we used two generalized linear models (GLM), probit and logistic models, to fit the available experimental data sets. We used a direct algebraic approach generalized inverse matrix technique, rather than the traditional maximum likelihood estimation, to estimate the model parameters. The results show that both probit and logistic models fit the data sets well but the former is much better in terms of small least squares (numerical) errors. Meanwhile, the generalized inverse matrix technique achieved similar accuracy results to those from the maximum likelihood estimation, but is less time consuming and computationally demanding.

Keywords: mortality estimation, probit models, logistic model, generalized inverse matrix approach, pest control simulation

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Authors: Isaac Kofi Mensah

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The manual system of voting has been the most widely used system of electing representatives around the globe, particularly in Africa. Due to the known numerous problems and challenges associated with the manual system of voting, many countries are migrating to the electronic voting system as a suitable and credible means of electing representatives over the manual paper-based system. This research paper therefore investigated the factors influencing adoption and use of an electronic voting system in Ghana. A total of 400 Questionnaire Instruments (QI) were administered to potential respondents in Ghana, of which 387 responded representing a response rate of 96.75%. The Technology Acceptance Model was used as the theoretical framework for the study. The research model was tested using a simple linear regression analysis with SPSS. A little of over 71.1% of the respondents recommended the Electoral Commission (EC) of Ghana to adopt an electronic voting system in the conduct of public elections in Ghana. The results indicated that all the six predictors such as perceived usefulness (PU), perceived ease of use (PEOU), perceived free and fair elections (PFFF), perceived credible elections (PCE), perceived system integrity (PSI) and citizens trust in the election management body (CTEM) were all positively significant in predicting the readiness of citizens to adopt and use an electronic voting system in Ghana. However, jointly, the hypotheses tested revealed that apart from Perceived Free and Fair Elections and Perceived Credible and Transparent Elections, all the other factors such as PU, Perceived System Integrity and Security and Citizen Trust in the Election Management Body were found to be significant predictors of the Willingness of Ghanaians to use an electronic voting system. All the six factors considered in this study jointly account for about 53.1% of the reasons determining the readiness to adopt and use an electronic voting system in Ghana. The implications of this research finding on elections in Ghana are discussed.

Keywords: Credible elections, democracy, Election Management Body (EMB), electronic voting, Ghana, Technology Acceptance Model (TAM).

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Authors: Arash Parehkar, S. Jamshid Mousavi, Shoubo Bayazidi, Vahid Karami, Laleh Shahidi, Arash Azaranfar, Ali Moridi, M. Shabakhti, Tayebeh Ariyan, Mitra Tofigh, Kaveh Masoumi, Alireza Motahari

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Water resource systems modeling has constantly been a challenge through history for human beings. As the innovative methodological development is evolving alongside computer sciences on one hand, researches are likely to confront more complex and larger water resources systems due to new challenges regarding increased water demands, climate change and human interventions, socio-economic concerns, and environment protection and sustainability. In this research, an automatic calibration scheme has been applied on the Gilan’s large-scale water resource model using mathematical programming. The water resource model’s calibration is developed in order to attune unknown water return flows from demand sites in the complex Sefidroud irrigation network and other related areas. The calibration procedure is validated by comparing several gauged river outflows from the system in the past with model results. The calibration results are pleasantly reasonable presenting a rational insight of the system. Subsequently, the unknown optimized parameters were used in a basin-scale linear optimization model with the ability to evaluate the system’s performance against a reduced inflow scenario in future. Results showed an acceptable match between predicted and observed outflows from the system at selected hydrometric stations. Moreover, an efficient operating policy was determined for Sefidroud dam leading to a minimum water shortage in the reduced inflow scenario.

Keywords: Auto-calibration, Gilan, Large-Scale Water Resources, Simulation.

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Authors: Introducing Principles of Land Surveying by Assigning a Practical Project

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A practical project is used in an engineering surveying course to expose sophomore and junior civil engineering students to several important issues related to the use of basic principles of land surveying. The project, which is the design of a two-lane rural highway to connect between two arbitrary points, requires students to draw the profile of the proposed highway along with the existing ground level. Areas of all cross-sections are then computed to enable quantity computations between them. Lastly, Mass-Haul Diagram is drawn with all important parts and features shown on it for clarity. At the beginning, students faced challenges getting started on the project. They had to spend time and effort thinking of the best way to proceed and how the work would flow. It was even more challenging when they had to visualize images of cut, fill and mixed cross sections in three dimensions before they can draw them to complete the necessary computations. These difficulties were then somewhat overcome with the help of the instructor and thorough discussions among team members and/or between different teams. The method of assessment used in this study was a well-prepared-end-of-semester questionnaire distributed to students after the completion of the project and the final exam. The survey contained a wide spectrum of questions from students' learning experience when this course development was implemented to students' satisfaction of the class instructions provided to them and the instructor's competency in presenting the material and helping with the project. It also covered the adequacy of the project to show a sample of a real-life civil engineering application and if there is any excitement added by implementing this idea. At the end of the questionnaire, students had the chance to provide their constructive comments and suggestions for future improvements of the land surveying course. Outcomes will be presented graphically and in a tabular format. Graphs provide visual explanation of the results and tables, on the other hand, summarize numerical values for each student along with some descriptive statistics, such as the mean, standard deviation, and coefficient of variation for each student and each question as well. In addition to gaining experience in teamwork, communications, and customer relations, students felt the benefit of assigning such a project. They noticed the beauty of the practical side of civil engineering work and how theories are utilized in real-life engineering applications. It was even recommended by students that such a project be exercised every time this course is offered so future students can have the same learning opportunity they had.

Keywords: Land surveying, highway project, assessment, evaluation, descriptive statistic.

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Authors: Jelena R. Pejović, Nina N. Serdar

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This paper presents an analysis of the “Performance-Based” seismic design method, in order to overcome the perceived disadvantages and limitations of the existing seismic design approach based on force, in engineering practice. Bearing in mind, the specificity of the earthquake as a load and the fact that the seismic resistance of the structures solely depends on its behaviour in the nonlinear field, traditional seismic design approach based on force and linear analysis is not adequate. “Performance-Based” seismic design method is based on nonlinear analysis and can be used in everyday engineering practice. This paper presents the application of this method to eight-story high reinforced concrete building with combined structural system (reinforced concrete frame structural system in one direction and reinforced concrete ductile wall system in other direction). The nonlinear time-history analysis is performed on the spatial model of the structure using program Perform 3D, where the structure is exposed to forty real earthquake records. For considered building, large number of results were obtained. It was concluded that using this method we could, with a high degree of reliability, evaluate structural behavior under earthquake. It is obtained significant differences in the response of structures to various earthquake records. Also analysis showed that frame structural system had not performed well at the effect of earthquake records on soil like sand and gravel, while a ductile wall system had a satisfactory behavior on different types of soils.

Keywords: Ductile wall, frame system, nonlinear time-history analysis, performance-based methodology, RC building.

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Authors: Walsh Joe, Climstein Mike, Heazlewood Ian Timothy, Burke Stephen, Kettunen Jyrki, Adams Kent, DeBeliso Mark

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Whilst there is growing evidence that activity across the lifespan is beneficial for improved health, there are also many changes involved with the aging process and subsequently the potential for reduced indices of health. The nexus between health, physical activity and aging is complex and has raised much interest in recent times due to the realization that a multifaceted approached is necessary in order to counteract a growing obesity epidemic. By investigating age based trends within a population adhering to competitive sport at older ages, further insight might be gleaned to assist in understanding one of many factors influencing this relationship. BMI was derived using data gathered on a total of 6,071 masters athletes (51.9% male, 48.1% female) aged 25 to 91 years ( =51.5, s =±9.7), competing at the Sydney World Masters Games (2009). Using linear and loess regression it was demonstrated that the usual tendency for prevalence of higher BMI increasing with age was reversed in the sample. This trend in reversal was repeated for both male and female only sub-sets of the sample participants, indicating the possibility of improved prevalence of BMI with increasing age for both the sample as a whole and these individual subgroups. This evidence of improved classification in one index of health (reduced BMI) for masters athletes (when compared to the general population) implies there are either improved levels of this index of health with aging due to adherence to sport or possibly the reduced BMI is advantageous and contributes to this cohort adhering (or being attracted) to masters sport at older ages. Demonstration of this proportionately under-investigated World Masters Games population having an improved relationship between BMI and increasing age over the general population is of particular interest in the context of the measures being taken globally to curb an obesity epidemic.

Keywords: Aging, masters athlete, Quetelet Index, sport.

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Authors: Y. P. Wang, J. K. Chen, C. H. Lee, G. H. Huang, M. C. Wang, S. W. Chen, Y. T. Kuan, H. C. Lin, C. Y. Huang, W. H. Liang, W. C. Lin, H. C. Yu

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The hi-tech industries in the Science Park at southern Taiwan were heavily damaged by a strong earthquake early 2016. The financial loss in this event was attributed primarily to the automated stocker system handling fully processed products, and recovery of the automated stocker system from the aftermath proved to contribute major lead time. Therefore, development of effective means for protection of stockers against earthquakes has become the highest priority for risk minimization and business continuity. This study proposes to mitigate the seismic response of the stockers by introducing viscous fluid dampers in between the ceiling and the top of the stockers. The stocker is expected to vibrate less violently with a passive control force on top. Linear damper is considered in this application with an optimal damping coefficient determined from a preliminary parametric study. The damper is small in size in comparison with those adopted for building or bridge applications. Component test of the dampers has been carried out to make sure they meet the design requirement. Shake table tests have been further conducted to verify the proposed scheme under realistic earthquake conditions. Encouraging results have been achieved by effectively reducing the seismic responses of up to 60% and preventing the FOUPs from falling off the shelves that would otherwise be the case if left unprotected. Effectiveness of adopting a viscous fluid damper for seismic control of the stocker on top against the ceiling has been confirmed. This technique has been adopted by Macronix International Co., LTD for seismic retrofit of existing stockers. Demonstrative projects on the application of the proposed technique are planned underway for other companies in the display industry as well.

Keywords: Hi-tech industries, seismic protection, automated stocker system, viscous fluid damper.

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Authors: Patricia M. Boechler, Heather M. Gautreau

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In this research study, postsecondary students completed an information learning task in an avatar-based 3D virtual learning environment. Three factors were of interest in relation to learning; 1) the influence of collaborative vs. independent conditions, 2) the influence of the spatial arrangement of the virtual environment (linear, random and clustered), and 3) the relationship of individual differences such as spatial skill, general computer experience and video game experience to learning. Students completed pretest measures of prior computer experience and prior spatial skill. Following the premeasure administration, students were given instruction to move through the virtual environment and study all the material within 10 information stations. In the collaborative condition, students proceeded in randomly assigned pairs, while in the independent condition they proceeded alone. After this learning phase, all students individually completed a multiple choice test to determine information retention. The overall results indicated that students in pairs did not perform any better or worse than independent students. As far as individual differences, only spatial ability predicted the performance of students. General computer experience and video game experience did not. Taking a closer look at the pairs and spatial ability, comparisons were made on pairs high/matched spatial ability, pairs low/matched spatial ability and pairs that were mismatched on spatial ability. The results showed that both high/matched pairs and mismatched pairs outperformed low/matched pairs. That is, if a pair had even one individual with strong spatial ability they would perform better than pairs with only low spatial ability individuals. This suggests that, in virtual environments, the specific individuals that are paired together are important for performance outcomes. The paper also includes a discussion of trends within the data that have implications for virtual environment education.

Keywords: Avatar-based, virtual environment, paired learning, individual differences.

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Authors: Yanling Li, Linying Ji, Zita Oravecz, Timothy R. Brick, Michael D. Hunter, Sy-Miin Chow

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Assessing several individuals intensively over time yields intensive longitudinal data (ILD). Even though ILD provide rich information, they also bring other data analytic challenges. One of these is the increased occurrence of missingness with increased study length, possibly under non-ignorable missingness scenarios. Multiple imputation (MI) handles missing data by creating several imputed data sets, and pooling the estimation results across imputed data sets to yield final estimates for inferential purposes. In this article, we introduce dynr.mi(), a function in the R package, Dynamic Modeling in R (dynr). The package dynr provides a suite of fast and accessible functions for estimating and visualizing the results from fitting linear and nonlinear dynamic systems models in discrete as well as continuous time. By integrating the estimation functions in dynr and the MI procedures available from the R package, Multivariate Imputation by Chained Equations (MICE), the dynr.mi() routine is designed to handle possibly non-ignorable missingness in the dependent variables and/or covariates in a user-specified dynamic systems model via MI, with convergence diagnostic check. We utilized dynr.mi() to examine, in the context of a vector autoregressive model, the relationships among individuals’ ambulatory physiological measures, and self-report affect valence and arousal. The results from MI were compared to those from listwise deletion of entries with missingness in the covariates. When we determined the number of iterations based on the convergence diagnostics available from dynr.mi(), differences in the statistical significance of the covariate parameters were observed between the listwise deletion and MI approaches. These results underscore the importance of considering diagnostic information in the implementation of MI procedures.

Keywords: Dynamic modeling, missing data, multiple imputation, physiological measures.

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Authors: Amr R. El-Gamal, Ashraf Essa, Ayman Ismail

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The tension leg platform (TLP) is one of the compliant structures which are generally used for deep water oil exploration. With respect to the horizontal degrees of freedom, it behaves like a floating structure moored by vertical tethers which are pretension due to the excess buoyancy of the platform, whereas with respect to the vertical degrees of freedom, it is stiff and resembles a fixed structure and is not allowed to float freely. In the current study, a numerical study for square TLP using modified Morison equation was carried out in the time domain with water particle kinematics using Airy’s linear wave theory to investigate the effect of changing the tether tension force on the stiffness matrix of TLP's, the dynamic behavior of TLP's; and on the fatigue stresses in the cables. The effect was investigated for different parameters of the hydrodynamic forces such as wave periods, and wave heights. The numerical study takes into consideration the effect of coupling between various degrees of freedom. The stiffness of the TLP was derived from a combination of hydrostatic restoring forces and restoring forces due to cables. Nonlinear equation was solved using Newmark’s beta integration method. Only uni-directional waves in the surge direction was considered in the analysis. It was found that for short wave periods (i.e. 10 sec.), the surge response consisted of small amplitude oscillations about a displaced position that is significantly dependent on tether tension force, wave height; whereas for longer wave periods, the surge response showed high amplitude oscillations that is significantly dependent on wave height, and that special attention should be given to tethers fatigue because of their high tensile static and dynamic stress.

Keywords: Tethers tension, tension leg platforms, hydrodynamic wave forces, wave characteristic.

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Authors: Hasan Şahan, Murat Tekin, Mustafa Yıldız, Meriç Eraslan, Mevlüt Yıldız, Hatice Sim, Demet Neriman Yarar

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The purpose of this study is to examine the selfefficacy and life satisfaction levels of students receiving education in schools of physical education and sports. The population of the study consisted 263 students, among which 154 were male and 109 were female ( X age=19,4905 + 2,5605), that received education in the schools of physical education and sports of Selcuk University, Inonu University, Gazi University and Karamanoglu Mehmetbey University. In order to achieve the purpose of the study, the selfefficacy scale, which was developed by Jarrusselam and Shwarzer (1981) [1] and adapted to Turkish by Yesillay (1993) [2], and the life satisfaction scale, developed by Diener, Emmos, Larsen and Griffin (1985) [3] and adapted to Turkish by Kokler (1991) [4], were utilized.For analyzing and interpreting data Kolmogorov-Smirnov test, t-test and one way anova test were used, while for determining the difference between the groups Tukey test and Multiple Linear Regression test were employed and significance was accepted at P<0,05. SPSS (Statistical package for social sciences) package software was used for evaluating the data and finding out the calculated values.In conclusion of this study, it was determined that female students have higher life satisfaction levels than male students, while students attending to the second grade had higher life satisfaction levels than fourth grade students. On the other hand, general self-efficacy levels of male students were found out to be higher than that of female students. It was also determined that students attending to the fourth grade had higher general self-efficacy levels than those receiving education in the first grade. Availability of a significant relation was determined between life satisfaction levels and self-efficacy levels.

Keywords: Physical Education And Sports, Student, Life Satisfaction, Self-Efficacy

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Authors: Mohammad Aminnia, Mahmood Hosseini

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Environmental and functional conditions, sometimes, necessitate the architectural plan of the building to be asymmetric, and this result in an asymmetric structure. In such cases finding an optimal pattern for locating the components of lateral load bearing system, including shear walls, in the building’s plan is desired. In case of shear wall in addition to the location the shape of the wall cross-section is also an effective factor. Various types of shear walls and their proper layout might come effective in better stiffness distribution and more appropriate seismic response of the building. Several studies have been conducted in the context of analysis and design of shear walls; however, few studies have been performed on making decisions for the location and form of shear walls in multistory buildings, especially those with irregular plan. In this study, an attempt has been made to obtain the most reliable seismic behavior of multi-story reinforced concrete vertically chamfered buildings by using more appropriate shear walls form and arrangement in 7-, 10-, 12-, and 15-stoy buildings. The considered forms and arrangements include common rectangular walls and L-, T-, U- and Z-shaped plan, located as the core or in the outer frames of the building structure. Comparison of seismic behaviors of the buildings, including maximum roof displacement and particularly formation of plastic hinges and their distribution in the buildings’ structures, have been done based on the results of a series of nonlinear time history analyses, by using a set of selected earthquake records. Results show that shear walls with U-shaped cross-section, placed as the building central core, and also walls with Z-shaped cross-section, placed at the corners give the building more reliable seismic behavior.

Keywords: Vertically chamfered buildings, non-linear time history analyses, L-, T-, U- and Z-shaped plan walls.

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Authors: Zhi-Wei Zheng, Zhong-Qi Liu, Jia-Ling Qiu, Shan-Qing Guo, Zhong-Wei Jia, Chun Hao

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Objectives: The purpose of this study was to understand and examine the association between diurnal mood variation and sexual/health-related status among men who have sex with men (MSM) using data from MSM Chinese Twitter messages. The study consists of 843,745 postings of 377,610 MSM users located in Guangdong that were culled from the MSM Chinese Twitter App. Positive affect, negative affect, sexual related behaviors, and health-related status were measured using the Simplified Chinese Linguistic Inquiry and Word Count. Emotions, including joy, sadness, anger, fear, and disgust were measured using the Weibo Basic Mood Lexicon. A positive sentiment score and a positive emotions score were also calculated. Linear regression models based on a permutation test were used to assess associations between affective states and sexual/health-related status. In the results, 5,871 active MSM users and their 477,374 postings were finally selected. MSM expressed positive affect and joy at 8 a.m. and expressed negative affect and negative emotions between 2 a.m. and 4 a.m. In addition, 25.1% of negative postings were directly related to health and 13.4% reported seeking social support during that sensitive period. MSM who were senior, educated, overweight or obese, self-identified as performing a versatile sex role, and with less followers, more followers, and less chat groups mainly expressed more negative affect and negative emotions. MSM who talked more about sexual-related behaviors had a higher positive sentiment score (β=0.29, p < 0.001) and a higher positive emotions score (β = 0.16, p < 0.001). MSM who reported more on their health status had a lower positive sentiment score (β = -0.83, p < 0.001) and a lower positive emotions score (β = -0.37, p < 0.001). The study concluded that psychological intervention based on an app for MSM should be conducted, as it may improve mental health.

Keywords: Affect, men who have sex with men, sexual-related behaviors, health-related status, social media.

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Authors: Dhananjay C. Joshi, Jung-Hsin Lin

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Protein-protein interactions (PPI) play a crucial role in many biological processes such as cell signalling, transcription, translation, replication, signal transduction, and drug targeting, etc. Structural information about protein-protein interaction is essential for understanding the molecular mechanisms of these processes. Structures of protein-protein complexes are still difficult to obtain by biophysical methods such as NMR and X-ray crystallography, and therefore protein-protein docking computation is considered an important approach for understanding protein-protein interactions. However, reliable prediction of the protein-protein complexes is still under way. In the past decades, several grid-based docking algorithms based on the Katchalski-Katzir scoring scheme were developed, e.g., FTDock, ZDOCK, HADDOCK, RosettaDock, HEX, etc. However, the success rate of protein-protein docking prediction is still far from ideal. In this work, we first propose a more practical measure for evaluating the success of protein-protein docking predictions,the rate of first success (RFS), which is similar to the concept of mean first passage time (MFPT). Accordingly, we have assessed the ZDOCK bound and unbound benchmarks 2.0 and 3.0. We also createda new benchmark set for protein-protein docking predictions, in which the complexes have experimentally determined binding affinity data. We performed free energy calculation based on the solution of non-linear Poisson-Boltzmann equation (nlPBE) to improve the binding mode prediction. We used the well-studied thebarnase-barstarsystem to validate the parameters for free energy calculations. Besides,thenlPBE-based free energy calculations were conducted for the badly predicted cases by ZDOCK and ZRANK. We found that direct molecular mechanics energetics cannot be used to discriminate the native binding pose from the decoys.Our results indicate that nlPBE-based calculations appeared to be one of the promising approaches for improving the success rate of binding pose predictions.

Keywords: protein-protein docking, protein-protein interaction, molecular mechanics energetics, Poisson-Boltzmann calculations

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