Search results for: energy performance certificates

Authors: Omran Al Balushi, Haitham Al Rawahi

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Enterprise Asset Management (eAM) has been implemented across different Generation, Transmission and Distribution subsidiaries in Nama Group companies. As part of Nama group, Oman Electricity Transmission Company (OETC) was the first company to implement this system. It was very important for OETC to implement and maintain such a system to achieve its business objectives and for effective operations, which will also support the delivery of the asset management strategy. Enterprise Asset Management (eAM) addresses the comprehensive asset maintenance requirements of Oman Electricity Transmission Company (OETC). OETC needs to optimize capacity and increase utilization, while lowering unit production. E-AM will enable OETC to adopt this strategy. Implementation of e-AM has improved operation performance with preventive and scheduled maintenance as well as it increased safety. Implementation of e-AM will also enable OETC to create optimal asset management strategy which will increase revenue and decrease cost by effectively monitoring operational data such as maintenance history and operation conditions. CMMS (Computerised Maintenance Management System) is the main software and the back-bone of e-AM system. It is used to provide an improved working practice to properly establish information and data flow related to maintenance activities. Implementation of e-AM system was one of the factors that supported OETC to achieve ISO55001 Certificate on fourth quarter of 2016. Also, full implementation of e-AM system will result in strong integration between CMMS and Geographical Information Systems (GIS) application and it will improve OETC to build a reliable maintenance strategy for all asset classes in its Transmission network. In this paper we will share our experience and knowledge of implementing such a system and how it supported OETC’s management to make decisions. Also we would highlight the challenges and difficulties that we encountered during the implementation of e-AM. Also, we will list some features and advantages of e-AM in asset management, preventive maintenance and maintenance cost management.

Keywords: CMMS, Maintenance Management, Asset Management, Maintenance Strategy

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Authors: Cajethan U. Ugwuoke

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Agriculture is taught in secondary schools to develop skills in students which will empower them to contribute to national economic development. Unfortunately, our educational system emphasizes the application of conventional teaching methods in delivering instructions, which fails to produce students competent enough to carry out agricultural production. This study was therefore aimed at examining the application of digital technologies as tools for transformative instructional delivery. Four specific purposes, research questions and hypotheses guided the study. The study adopted a descriptive survey research design where 80 subjects representing 64 teachers of agriculture and 16 principals in the Udenu local government area of Enugu State, Nigeria, participated in the study. A structured questionnaire was used to collect data. The assumption of normality was ascertained by subjecting the data collected to a normality test. Data collected were later subjected to mean, Pearson product-moment correlation, ANOVA and t-test to answer the research questions and test the hypotheses at a 5% significant level. The result shows that the application of digital technologies helps to reduce learners’ boredom (3.52.75), improves learners’ performance (3.63.51), and is used as a visual aid for learners (3.56.61), among others. There was a positive, strong and significant relationship between the application of digital technologies and effective instructional delivery (+.895, p=.001<.05, F=17.73), competency of teachers to the application of digital technologies and effective instructional delivery (+998, p=.001<0.5, F=16263.45), and frequency of the application of digital technologies and effective instructional delivery (+.999, p=.001<.05, F=31436.14). There was no evidence of autocorrelation and multicollinearity in the regression models between the application of digital technologies and effective instructional delivery (2.03, Tolerance=1.00, VIF=1.00), competency of teachers in the application of digital technologies and effective instructional delivery (2.38, Tolerance=1.00, VIF=1.00) and frequency of the application of digital technologies and effective instructional delivery (2.00, Tolerance=1.00, VIF=1.00). Digital technologies should be therefore applied in teaching to facilitate effective instructional delivery in agriculture.

Keywords: agricultural science, digital technologies, instructional delivery, learning

Procedia PDF Downloads 72

Authors: E. Bittar, A. Quiñonez, F. Mencia, E. Aguero, M. Delgado, V. Arriola, R. López

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In the western region of Paraguay, the poor condition of the roads has negatively affected the development of this zone, where the absence of petrous material has led engineers to opt for the stabilization of soils with lime or cement as the main structure for bases and subbases of these roads. In several areas of this region, high sulfate contents have been found both in groundwater and in soils, which, when reacted with lime or cement, generate a new problem instead of solving it. On the other hand, the use of industrial waste as granulated slag and fly ash proved to be a sustainable practice widely used in the manufacture of cement, and now also, in the stabilization of soils worldwide. Works related to soils containing sulfates stabilized either with granulated slag or fly ash and lime shown a good performance in their mechanical behaviour. This research seeks to evaluate the mechanical behaviour of soils with high contents of sulfates stabilized with lime by curing them both, at the normalized temperature (23 ± 2 °C) and at 40 ± 2 °C. Moreover, it attempts to asses if the addition of rice husk ash has a positive influence on the new geomaterial. The 40 ± 2 °C curing temperature was selected trying to simulate the average local temperature in summer and part of spring session whereas rice husk ash is an affordable waste produced in the region. An extensive experimental work, which includes unconfined compression, durability and free swell tests were carried out considering different dry unit weights, lime content and the addition of 20% of rice husk ash. The results showed that the addition of rice husk ash increases the resistance and durability of the material and decreases the expansion of this, moreover, the specimens cured at a temperature of 40 ± 2 °C showed higher resistance, better durability and lower expansion compared to those cured at the normalized temperature of 23 ± 2 °C.

Keywords: durability, expansion, lime stabilization, rice husk ash, sulfate

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Authors: Zahrasadat Hosseini, Jie Yuan

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Point-of-care (POC) diagnostic devices based on lab-on-a-chip (LOC) technology have the potential to revolutionize medical diagnostics. However, the development of an ideal microfluidic system based on LOC technology for diagnostics purposes requires overcoming several obstacles, such as improving sensitivity, selectivity, portability, cost-effectiveness, and prototyping methods. While numerous studies have introduced technologies and systems that advance these criteria, existing systems still have limitations. Electrochemical enzyme-linked immunosorbent assay (e-ELISA) in a LOC device offers numerous advantages, including enhanced sensitivity, decreased turnaround time, minimized sample and analyte consumption, reduced cost, disposability, and suitability for miniaturization, integration, and multiplexing. In this study, we present a novel design and fabrication method for a microfluidic diagnostic platform that integrates screen-printed electrochemical carbon/silver chloride electrodes on flexible printed circuit boards with flexible, multilayer, polydimethylsiloxane (PDMS) microfluidic networks to accurately manipulate and pre-immobilize analytes for performing electrochemical enzyme-linked immunosorbent assay (e-ELISA) for multiplexed quantification of blood serum biomarkers. We further demonstrate fast, cost-effective prototyping, as well as accurate and reliable detection performance of this device for quantification of interleukin-6-spiked samples through electrochemical analytics methods. We anticipate that our invention represents a significant step towards the development of user-friendly, portable, medical-grade, POC diagnostic devices.

Keywords: lab-on-a-chip, point-of-care diagnostics, electrochemical ELISA, biomarker quantification, fast prototyping

Procedia PDF Downloads 83

Authors: Zahrasadat Hosseini, Jie Yuan

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Point-of-care (POC) diagnostic devices based on lab-on-a-chip (LOC) technology have the potential to revolutionize medical diagnostics. However, the development of an ideal microfluidic system based on LOC technology for diagnostics purposes requires overcoming several obstacles, such as improving sensitivity, selectivity, portability, cost-effectiveness, and prototyping methods. While numerous studies have introduced technologies and systems that advance these criteria, existing systems still have limitations. Electrochemical enzyme-linked immunosorbent assay (e-ELISA) in a LOC device offers numerous advantages, including enhanced sensitivity, decreased turnaround time, minimized sample and analyte consumption, reduced cost, disposability, and suitability for miniaturization, integration, and multiplexing. In this study, we present a novel design and fabrication method for a microfluidic diagnostic platform that integrates screen-printed electrochemical carbon/silver chloride electrodes on flexible printed circuit boards with flexible, multilayer, polydimethylsiloxane (PDMS) microfluidic networks to accurately manipulate and pre-immobilize analytes for performing electrochemical enzyme-linked immunosorbent assay (e-ELISA) for multiplexed quantification of blood serum biomarkers. We further demonstrate fast, cost-effective prototyping, as well as accurate and reliable detection performance of this device for quantification of interleukin-6-spiked samples through electrochemical analytics methods. We anticipate that our invention represents a significant step towards the development of user-friendly, portable, medical-grade POC diagnostic devices.

Keywords: lab-on-a-chip, point-of-care diagnostics, electrochemical ELISA, biomarker quantification, fast prototyping

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Authors: Christine Fräulin, Daniela Schurr, Hamed Shahidi Rad, Gerrit Waters, Günter Rinke, Roland Dittmeyer, Michael Nilles

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The reaction mechanisms of many liquid-phase reactions in organic chemistry have not yet been sufficiently clarified. Process conditions of several hundred degrees celsius and pressures to ten megapascals complicate the sampling and the determination of kinetic data. Space resolved in-situ measurements promises new insights. A non-invasive in-situ measurement technique has the advantages that no sample preparation is necessary, there is no change in sample mixture before analysis and the sampling do no lead to interventions in the flow. Thus, the goal of our research was the development of a contact-free spatially resolved measurement technique for kinetic studies of liquid phase reaction under process conditions. Therefore we used laser Raman spectroscopy combined with an optical transparent microchannel reactor. To show the performance of the system we choose the oxidation of cyclohexane as sample reaction. Cyclohexane oxidation is an economically important process. The products are intermediates for caprolactam and adipic acid, which are starting materials for polyamide 6 and 6.6 production. To maintain high selectivities of 70 to 90 %, the reaction is performed in industry at a low conversion of about six percent. As Raman spectroscopy is usually very selective but not very sensitive the detection of the small product concentration in cyclohexane oxidation is quite challenging. To meet these requirements, an optical experimental setup was optimized to determine the concentrations by laser Raman spectroscopy with respect to good detection sensitivity. With this measurement technique space resolved kinetic studies of uncatalysed and homogeneous catalyzed cyclohexane oxidation were carried out to obtain details about the reaction mechanism.

Keywords: in-situ laser raman spectroscopy, space resolved kinetic measurements, homogeneous catalysis, chemistry

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Authors: Malik Muhammad Arslan, Muneeb Ullah, Dai Shihan, Daniyal Haider, Xiaodong Yang

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Chest X-rays are instrumental in the detection and monitoring of a wide array of diseases, including viral infections such as COVID-19, tuberculosis, pneumonia, lung cancer, and various cardiac and pulmonary conditions. To enhance the accuracy of diagnosis, artificial intelligence (AI) algorithms, particularly deep learning models like Convolutional Neural Networks (CNNs), are employed. However, these deep learning models demand a substantial and varied dataset to attain optimal precision. Generative Adversarial Networks (GANs) can be employed to create new data, thereby supplementing the existing dataset and enhancing the accuracy of deep learning models. Nevertheless, GANs have their limitations, such as issues related to stability, convergence, and the ability to distinguish between authentic and fabricated data. In order to overcome these challenges and advance the detection and classification of CXR normal and abnormal images, this study introduces a distinctive technique known as DCWGAN (Diverse Conditional Wasserstein GAN) for generating synthetic chest X-ray (CXR) images. The study evaluates the effectiveness of this Idiosyncratic DCWGAN technique using the ResNet50 model and compares its results with those obtained using the traditional GAN approach. The findings reveal that the ResNet50 model trained on the DCWGAN-generated dataset outperformed the model trained on the classic GAN-generated dataset. Specifically, the ResNet50 model utilizing DCWGAN synthetic images achieved impressive performance metrics with an accuracy of 0.961, precision of 0.955, recall of 0.970, and F1-Measure of 0.963. These results indicate the promising potential for the early detection of diseases in CXR images using this Inimitable approach.

Keywords: CNN, classification, deep learning, GAN, Resnet50

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Authors: Li Pan

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The recently prevalent government procurement of public services in China boasts a new form of government’s provision of public service through the purchasing of social work from social organizations, a new measure of the transformation in governmental functions as well as an unprecedented opportunity for the development of social organizations. For the past few years, the phenomenon of a surge in the number of social work organizations and social work staff emerged right with the initiatives of energetically carrying out the purchase of public services by the government. Such efforts have presented the strong determination of the Chinese government in building a small government by streamlining administration and delegating part of the governmental power to social organizations. This paper is based on the 2012-2014 performance appraisal project of the Guangzhou municipal government’s purchasing of public services and the project was carried out in the summer of 2015. During the process of the appraisal, several general problems hindering the sustainable development of government purchasing of public service have been observed. As Guangzhou is among the rank of pioneer cities in the conduct of the reform, it is representative and imperative to study the sustainability of government purchasing of public service. In 2012, Guangzhou local government started contracting out public service to the community social organizations to provide general family services and special services to community residents, since when integrated family service centers and special service centers were established as platforms to provide public social service in a city-wide range. Consequently, taking an example of the current rapid development of government purchase of the integrated family services and special services in Guangzhou, this paper puts up several proposals for the sustainable development of Guangzhou municipal government’s procurement of public services on the perspective of social work’s resource dependence.

Keywords: government procurement of public services, Guangzhou, integrated family service center, social work, sustainability.

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Authors: Rashid S. Mohammad, Shicheng Zhang, Xinzhe Zhao

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In tight oil reservoirs, wettability alteration has generally been considered as an effective way to remove fracturing fluid retention on the surface of the fracture and consequently improved oil production. However, there is a lack of a reliable productivity prediction model to show the relationship between the wettability and oil production in tight oil well. In this paper, a new oil productivity prediction model of immiscible oil-water flow and miscible CO₂-oil flow accounting for wettability is developed. This mathematical model is established by considering two different length scales: nonporous network and propped fractures. CO₂ flow diffuses in the nonporous network and high velocity non-Darcy flow in propped fractures are considered by taking into account the effect of wettability alteration on capillary pressure and relative permeability. A laboratory experiment is also conducted here to validate this model. Laboratory experiments have been designed to compare the water saturation profiles for different contact angle, revealing the fluid retention in rock pores that affects capillary force and relative permeability. Four kinds of brines with different concentrations are selected here to create different contact angles. In water-wet porous media, as the system becomes more oil-wet, water saturation decreases. As a result, oil relative permeability increases. On the other hand, capillary pressure which is the resistance for the oil flow increases as well. The oil production change due to wettability alteration is the result of the comprehensive changes of oil relative permeability and capillary pressure. The results indicate that wettability is a key factor for fracturing fluid retention removal and oil enhancement in tight reservoirs. By incorporating laboratory test into a mathematical model, this work shows the relationship between wettability and oil production is not a simple linear pattern but a parabolic one. Additionally, it can be used for a better understanding of optimization design of fracturing fluids.

Keywords: wettability, relative permeability, fluid retention, oil production, unconventional and tight reservoirs

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Authors: Martyn Queen, Diane Crone, Andrew Parker, Saul Bloxham

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Rationale: There is a growing body of evidence that supports the use of physical activity during and after cancer treatment. However, activity levels for patients remain low. As more cancer patients are treated successfully, and treatment costs continue to escalate, physical activity may be a promising adjunct to a person-centred healthcare approach to recovery. Aim: The aim was to further understand how physical activity may enhance the recovery process for a group of mixed-site cancer patients. Objectives: The research investigated longitudinal changes in physical activity and perceived the quality of life between two and six month’s post-exercise interventions. It also investigated support systems that enabled patients to sustain these perceived changes. Method: The respondent cohort comprised 14 mixed-site cancer patients aged 43-70 (11 women, 3 men), who participated in a two-phase physical activity intervention that took place at a university in the South West of England. Phase 1 consisted of an eight-week structured physical activity programme; Phase 2 consisted of four months of non-supervised physical activity. Semi-structured interviews took place three times over six months with each participant. Grounded theory informed the data collection and analysis which, in turn, facilitated theoretical development. Findings: Our findings propose three theories on the impact of physical activity for recovering cancer patients: 1) Knowledge gained through a structured exercise programme can enable recovering cancer patients to independently sustain physical activity to four-month follow-up. 2) Sustaining physical activity for six months promotes positive changes in the quality of life indicators of chronic fatigue, self-efficacy, the ability to self-manage and energy levels. 3) Peer support from patients facilitates adherence to a structured exercise programme and support from a spouse, or life partner facilitates independently sustained physical activity to four-month follow-up. Conclusions: This study demonstrates that qualitative research can provide an evidence base that could be used to support future care plans for cancer patients. Findings also demonstrate that a physical activity intervention can be effective at helping cancer patients recover from the side effects of their treatment, and recommends that physical activity should become an adjunct therapy alongside traditional cancer treatments.

Keywords: physical activity, health, cancer recovery, quality of life, support systems, qualitative, grounded theory, person-centred healthcare

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Authors: Yuliya Markava

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The laser in situ keratomileusis (LASIK) is widely common surgical procedure, which has become an alternative for patients who are not satisfied with the performance of other correction methods. A high level of patient satisfaction functional outcomes after refractive surgery confirms the high reliability and safety of LASIK and provides a significant improvement in the quality of life and social adaptation. Purpose: To perform clinical analysis of the results of correction made to the excimer laser system SCHWIND AMARIS 500E in patients with different types of refractive anomalies. Materials and Methods: This was a retrospective analysis of 1581 operations (812 patients): 413 males (50.86%) and 399 females (49.14%) at the age from 18 to 47 years with different types of ametropia. All operations were performed on excimer laser SCHWIND AMARIS 500E in the LASIK procedure. Formation of the corneal flap was made by mechanical microkeratome SCHWIND. Results: Analyzing the structure of refractive anomalies: The largest number of interventions accounted for myopia: 1505 eyes (95.2%), of which about a low myopia: 706 eyes (44.7%), moderate myopia: 562 eyes (35.5 %), high myopia: eyes 217 (13.7%) and supermyopia: 20 eyes (1.3%). Hyperopia was 0.7% (11 eyes), mixed astigmatism: 4.1% (65 eyes). The efficiency was 80% (in patients with supermyopia) to 91.6% and 95.4% (in groups with myopia low and moderate, respectively). Uncorrected visual acuity average values before and after laser operation was in groups: a low myopia 0.18 (up 0.05 to 0.31) and 0.80 (up 0.60 to 1.0); moderate myopia 0.08 (up 0.03 to 0.13) and 0.87 ( up 0.74 to 1.0); high myopia 0.05 (up 0.02 to 0.08) and 0.83 (up 0.66 to 1.0); supermyopia 0.03 (up 0.02 to 0.04) and 0.59 ( up 0.34 to 0.84); hyperopia 0.27 (up 0.16 to 0.38) and 0.57 (up 0.27 to 0.87); mixed astigmatism of 0.35 (up 0.19 to 0.51) and 0.69 (up 0.44 to 0.94). In all cases, after LASIK indicators uncorrected visual acuity significantly increased. Reoperation was 4.43%. Significance: Clinical results of refractive surgery at the excimer laser system SCHWIND AMARIS 500E in different ametropia correction is characterized by high efficiency.

Keywords: effectiveness of laser correction, LASIK, refractive anomalies, surgical treatment

Procedia PDF Downloads 252

Authors: Reza Miresmaeili, Asghar Heydari Astaraee, Fereshteh Dolati

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In the present study, an analytical model based on dislocation density model was developed to simulate grain refinement in surface mechanical attrition treatment (SMAT). The correlation between SMAT time and development in plastic strain on one hand, and dislocation density evolution, on the other hand, was established to simulate the grain refinement in SMAT. A dislocation density-based constitutive material law was implemented using VUHARD subroutine. A random sequence of shots is taken into consideration for multiple impacts model using Python programming language by utilizing a random function. The simulation technique was to model each impact in a separate run and then transferring the results of each run as initial conditions for the next run (impact). The developed Finite Element (FE) model of multiple impacts describes the coverage evolution in SMAT. Simulations were run to coverage levels as high as 4500%. It is shown that the coverage implemented in the FE model is equal to the experimental coverage. It is depicted that numerical SMAT coverage parameter is adequately conforming to the well-known Avrami model. Comparison between numerical results and experimental measurements for residual stresses and depth of deformation layers confirms the performance of the established FE model for surface engineering evaluations in SMA treatment. X-ray diffraction (XRD) studies of grain refinement, including resultant grain size and dislocation density, were conducted to validate the established model. The full width at half-maximum in XRD profiles can be used to measure the grain size. Numerical results and experimental measurements of grain refinement illustrate good agreement and show the capability of established FE model to predict the gradient microstructure in SMA treatment.

Keywords: dislocation density, grain refinement, severe plastic deformation, simulation, surface mechanical attrition treatment

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Authors: Jonathan J. Burson

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With the rise of virtually costless, mobile-based trading platforms, stock market trading activity has increased significantly over the past decade, particularly for the millennial generation. This increased stock market attention, combined with the recent market turmoil due to the economic upset caused by COVID-19, make the topics of market-timing and forecasting particularly relevant. While the overall stock market saw an unprecedented, historically-long bull market from March 2009 to February 2020, the end of that bull market reignited a search by investors for a way to reduce risk and increase return. Similar searches for outperformance occurred in the early, and late 2000’s as the Dotcom bubble burst and the Great Recession led to years of negative returns for mean-variance, index investors. Extensive research has been conducted on fundamental analysis, technical analysis, macroeconomic indicators, microeconomic indicators, and other techniques—all using different methodologies and investment periods—in pursuit of higher returns with lower risk. The enormous variety of timeframes, data, and methodologies used by the diverse forecasting methods makes it difficult to compare the outcome of each method directly to other methods. This paper establishes a process to evaluate the market-timing methods in an apples-to-apples manner based on simplicity, performance, and feasibility. Preliminary findings show that certain technical analysis models provide a higher return with lower risk when compared to the buy-and-hold method and to other market-timing strategies. Furthermore, technical analysis models tend to be easier for individual investors both in terms of acquiring the data and in analyzing it, making technical analysis-based market-timing methods the preferred choice for retail investors.

Keywords: buy-and-hold, forecast, market-timing, probit, technical analysis

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Authors: Khadem Hichem

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With the new technology challenges, dynamics and challenges of the contemporary world, most teachers are struggling to maintain effective and successful teaching /learning environment for learners. Teachers as a key to the success of reforms in the educational setting, they must improve their competencies to teach effectively. Many researchers emphasis on the ongoing professional development of the teacher by enhancing their experiences and encouraging their responsibility for learning, and thus promoting self-reliance, collaboration, and reflection. In short, teachers are considered as learners and they need to learn together. The educational system must support, both conceptually and financially, the teachers’ development as lifelong learners Teachers need opportunities to grow in language proficiency and in knowledge. Changing nature of language and culture in the world, all teachers must have opportunities to update their knowledge and practices. Many researchers in the field of foreign or additional languages indicate that teachers keep side by side of effective instructional practices and they need special support with the challenging task of developing and administering proficiency tests to their students. For significant change to occur, each individual teacher’s needs must be addressed. The teacher must be involved experientially in the process of development, since, by itself, knowledge of how to change does not mean change will be initiated. For improvement to occur, new skills have to be guided, practiced, and reflected upon in collaboration with colleagues. Clearly, teachers are at different places developmentally; therefore, allowances for various entry levels and individual differences need to be built into the professional development structure. Objectives must be meaningful to the participant and teacher improvement must be stated terms of student knowledge, student performance, and motivation. The most successful professional development process acknowledges the student-centered nature of good teaching. This paper highlights the importance of teacher professional development process and institutional supports as way to enhance good teaching and learning environment.

Keywords: teacher professional development, teacher competencies, institutional support, teacher education

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Authors: Cristina Domínguez, Steven N. Cuadra

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Aims: The aims of this study are: 1) to describe the occurrence and estimate the risk of suffering injuries of any kind, especially work-related injuries, in rural children working in agricultural activities and in urban children working on the street 2) to explore factors that might be associated with the occurrence of work-related injuries among child workers such as gender, school attendance, and performance of household chore. Method: We performed a crossectional study among working children in agricultural activities (120) and on the street (108) and in non-working referents (140) in 2019. We investigated self-reported injuries during the last 12 months, with focus on work-related injuries. Incidence rate, rate ratios, and 95% CI were calculated by Poisson regression. Results: Agricultural workers have a higher incidence of work-related injuries (2.1 per 1000 person-days) than children working on the street (1.8 per 1000 person-days). However, when considering girl’s unpaid work at home, girls had higher occurrence. Girls had a 30% increase on the risk of suffering work related injuries compared to boys. Performing household chore and attending school were the major predictors of injury occurrence. Discussion: Our data suggest If such partial and full-time girl’s housework is taken into account, there would be little or no variation between the sexes with regard to injuries occurrence, and the incidence rate of work related injuries among girls could even exceed that of boys A greater understanding of the interaction of factors related to how child workers spend their time, and its impact on children’s health, is needed in order to identify feasible and appropriate strategies to reduce the negative effect of work on children when elimination of child labor is not reachable in the short term. Clearly, gender aspects on child labor may allow for more effective targeting of prevention efforts.

Keywords: injuries, child labor, agricultural work, gender

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Authors: Eman Helal, Ahmed M. Esmat

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Statement of problem: The development of computer-aided design/computer-aided manufacturing (CAD/CAM) resin dentures has simplified complete denture production. Most of the studies evaluated the mechanical properties of the material, but the hygienic performance of the CAD /CAM denture and their ability to maintain clean surfaces and minimize bacterial accumulation is still lacking. Purpose evaluation of the antibacterial characteristics of the 3D printed CAD/CAM denture and to compare it with the conventional heat polymerized acrylic denture base material. Methodology a total of thirty completely edentulous patients grouped randomly into two groups (Group I: Control group) received conventional heat polymerized acrylic resin complete dentures, (Group II: Test group) received 3D printed (CAD/CAM) dentures (stereolithographic PMMA), Samples of Candida albicans culture swabs were taken after 1 month and 3 months of dentures` insertion. A culture swab was obtained by scrubbing the fitting surface of the upper denture. At each time interval, three swab samples were collected from each patient and were inoculated in three individual culture media. Results: there was a significant difference in the colonization of Candida albicans to the fitting surface of the dentures between both groups (Group I: Conventional denture cases) exhibited more adhesion of Candida Albicans to the fitting surface than did (Group II: CAD/CAM cases) (P<0.05). Conclusion: 3D printed CAD/CAM complete denture showed minimal Candida adherence upon upper denture fitting compared to conventional heat-polymerized acrylic resin, which contributes to decreasing the incidence of denture stomatitis which is considered one of the most common problems among complete denture wearers.

Keywords: CAD/CAM denture, completely edentulous, elderly patients, 3D printing, antimicrobial efficiency, conventional denture, PMMA, Candida Albicans, denture stomatitis

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Authors: Seyedeh Mozhgan Seyed Talebi, Chih -Hao Lee

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With an abrupt rise in the power conservation efficiency (PCE) of perovskite solar cells (PSCs) within a short span of time, the toxicity of lead was raised as a major hurdle in the path toward their commercialization. In the present research, a systematic investigation of the electrical and optical characteristics of the all-inorganic CsSnI₃ perovskite absorber layer was performed with the Vienna Ab Initio Simulation Package (VASP) using the projector-augmented wave method. The presence of inorganic halide perovskite offers the advantages of enhancing the degradation resistance of the device, reducing the cost of cells, and minimizing the recombination of generated carriers. The simulated standard device using a 1D simulator like solar cell capacitance simulator (SCAPS) version 3308 involves FTO/n-TiO₂/CsSnI₃ Perovskite absorber/Spiro OmeTAD HTL/Au contact layer. The variation in the device design key parameters such as the thickness and defect density of perovskite absorber, hole transport layer and electron transport layer and interfacial defects are examined with their impact on the photovoltaic characteristic parameters. The effect of an increase in operating temperature from 300 K to 400 K on the performance of CsSnI3-based perovskite devices is also investigated. The optimized standard device at room temperature shows the highest PCE of 25.18 % with FF of 75.71 %, Voc of 0.96 V, and Jsc of 34.67 mA/cm². The outcomes and interpretation of different inorganic Cu-based HTLs presence, such as CuSCN, Cu₂O, CuO, CuI, SrCu₂O₂, and CuSbS₂, here represent a critical avenue for the possibility of fabricating high PCE perovskite devices made of stable, low-cost, efficient, safe, and eco-friendly all-inorganic materials like CsSnI₃ perovskite light absorber.

Keywords: CsSnI₃, hole transporting layer (HTL), lead-free perovskite solar cell, SCAPS-1D software

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Authors: Heba Salem

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This paper aims to share the researcher’s experience of using e-Portfolios as an assessment tool to follow up on students’ learning experiences and performance throughout the semester. It also aims at highlighting the importance of students’ self-reflection in the process of language learning. The paper begins by introducing the advanced media course, with its focus on listening and speaking skills, and introduces the students’ profiles. Then it explains the students’ role in the e-portfolio process as they are given the option to choose a listening text they studied throughout the semester and to choose a recorded oral production of their collection of artifacts throughout the semester. Students showcase and reflect on their progress in both listening comprehension and speaking. According to the research, re-listening to work given to them and to their production is a means of reflecting on both their progress and achievement. And choosing the work students want to showcase is a means to promote independent learning as well as self-expression. Students are encouraged to go back to the class learning outcomes in the process of choosing the work. In their reflections, students express how they met the specific learning outcome. While giving their presentations, students expressed how useful the experience of returning and going over what they covered to select one and going over their production as well. They also expressed how beneficial it was to listen to themselves and literally see their progress in both listening comprehension and speaking. Students also reported that they grasped more details from the texts than they did when first having it as an assignment, which coincided with one of the class learning outcomes. They also expressed the fact that they had more confidence speaking as well as they were able to use a variety of vocabulary and idiomatic expressions that students have accumulated. For illustration, this paper includes practical samples of students’ tasks and instructions as well as samples of their reflections. The results of students’ reflections coincide with what the research confirms about the effectiveness of the e-portfolios as a means of assessment. The employment of e-Portfolios has two-folded benefits; students are able to measure the achievement of the targeted learning outcomes, and teachers receive constructive feedback on their teaching methods.

Keywords: e-portfolios, assessment, self assessment, listening and speaking progress, foreign language, reflection, learning out comes, sharing experience

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Authors: Isaac Mugume, Charles Basalirwa, Daniel Waiswa, Triphonia Ngailo

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Rainfall is a major climatic parameter affecting many sectors such as health, agriculture and water resources. Its quantitative prediction remains a challenge to weather forecasters although numerical weather prediction models are increasingly being used for rainfall prediction. The performance of six convective parameterization schemes, namely the Kain-Fritsch scheme, the Betts-Miller-Janjic scheme, the Grell-Deveny scheme, the Grell-3D scheme, the Grell-Fretas scheme, the New Tiedke scheme of the weather research and forecast (WRF) model regarding quantitative rainfall prediction over Uganda is investigated using the root mean square error for the March-May (MAM) 2013 season. The MAM 2013 seasonal rainfall amount ranged from 200 mm to 900 mm over Uganda with northern region receiving comparatively lower rainfall amount (200–500 mm); western Uganda (270–550 mm); eastern Uganda (400–900 mm) and the lake Victoria basin (400–650 mm). A spatial variation in simulated rainfall amount by different convective parameterization schemes was noted with the Kain-Fritsch scheme over estimating the rainfall amount over northern Uganda (300–750 mm) but also presented comparable rainfall amounts over the eastern Uganda (400–900 mm). The Betts-Miller-Janjic, the Grell-Deveny, and the Grell-3D underestimated the rainfall amount over most parts of the country especially the eastern region (300–600 mm). The Grell-Fretas captured rainfall amount over the northern region (250–450 mm) but also underestimated rainfall over the lake Victoria Basin (150–300 mm) while the New Tiedke generally underestimated rainfall amount over many areas of Uganda. For deterministic rainfall prediction, the Grell-Fretas is recommended for rainfall prediction over northern Uganda while the Kain-Fritsch scheme is recommended over eastern region.

Keywords: convective parameterization schemes, March-May 2013 rainfall season, spatial variation of parameterization schemes over Uganda, WRF model

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Authors: Oscar E. Cariceo

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In Chile, social workers´ professional training is developed in the undergraduate level, mainly. Despite the fact that several schools have been launched Master of Social Work programs, the Bachelor in Social Work is the minimum qualification to start a professional career. In the current Chilean higher education system, there exist different financial aid options in order to guarantee equal access to higher education. These policies, which are student loans and scholarships, basically, are applied and distributed by Government agencies. They are linked to academic performance and socio-economic needs, in terms of standardized test scores and social vulnerability criteria. In addition, institutions that enroll students with high scores, also receive direct financial support. In other words, social work students must compete for the resources to pay for college tuitions and fees with other students from different programs and knowledge fields and, as a consequence, they can indirectly enhance schools´ money income. This work aims to describe the reality of social work students to access to financial aid in Chile. The analysis presents the results of the University Selection Test of students, who were accepted in social work undergraduate programs during 2014 related to their qualifications to apply to three main financial aid programs, and their contribution to attracting resources to their schools. In general, data show that social work students participate in a low proportion in the distribution of financial aid, both student loans and scholarships. Few of them reach enough scores to guarantee direct financial resources to their institutions. Therefore, this situation has deep implications on equal access to higher education for vulnerable students and affects equal access to training options for young social workers, due to the highly competitive financial aid system.

Keywords: social work, professional training, higher education, financial aid, equity

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Authors: Calister Wingang Makebe, Wilson Agwanande Ambindei, Zangue Steve Carly Desobgo, Abraham Billu, Emmanuel Jong Nso, P. Nisha

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Traditional liquid-state fermentation processes of Annona muricata L. juice can result in fluctuating product quality and quantity due to difficulties in control and scale up. This work describes a laboratory-scale batch fermentation process to produce a probiotic Annona muricata L. enzymatically extracted juice, which was modeled using the Doehlert design with independent extraction factors being incubation time, temperature, and enzyme concentration. It aimed at a better understanding of the traditional process as an initial step for future optimization. Annona muricata L. juice was fermented with L. acidophilus (NCDC 291) (LA), L. casei (NCDC 17) (LC), and a blend of LA and LC (LCA) for 72 h at 37 °C. Experimental data were fitted into mathematical models (Monod, Logistic and Luedeking and Piret models) using MATLAB software, to describe biomass growth, sugar utilization, and organic acid production. The optimal fermentation time was obtained based on cell viability, which was 24 h for LC and 36 h for LA and LCA. The model was particularly effective in estimating biomass growth, reducing sugar consumption, and lactic acid production. The values of the determination coefficient, R2, were 0.9946, 0.9913 and 0.9946, while the residual sum of square error, SSE, was 0.2876, 0.1738 and 0.1589 for LC, LA and LCA, respectively. The growth kinetic parameters included the maximum specific growth rate, µm, which was 0.2876 h-1, 0.1738 h-1 and 0.1589 h-1, as well as the substrate saturation, Ks, with 9.0680 g/L, 9.9337 g/L and 9.0709 g/L respectively for LC, LA and LCA. For the stoichiometric parameters, the yield of biomass based on utilized substrate (YXS) was 50.7932, 3.3940 and 61.0202, and the yield of product based on utilized substrate (YPS) was 2.4524, 0.2307 and 0.7415 for LC, LA, and LCA, respectively. In addition, the maintenance energy parameter (ms) was 0.0128, 0.0001 and 0.0004 with respect to LC, LA and LCA. With the kinetic model proposed by Luedeking and Piret for lactic acid production rate, the growth associated and non-growth associated coefficients were determined as 1.0028 and 0.0109, respectively. The model was demonstrated for batch growth of LA, LC, and LCA in Annona muricata L. juice. The present investigation validates the potential of Annona muricata L. based medium for heightened economical production of a probiotic medium.

Keywords: L. acidophilus, L. casei, fermentation, modelling, kinetics

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Authors: Katarzyna Wal, Wojciech Stawiński, Piotr Rutkowski

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The scientific community is paying more and more attention to the problem of air pollution. Carbon dioxide is classified as one of the most harmful gases. Its emissions are generated during fossil fuel burning, waste management, and combustion and are responsible for global warming. Clay minerals constitute a group of promising materials for the role of adsorbents. They are composed of two types of phyllosilicate sheets: tetrahedral and octahedral, which form 1:1 or 2:1 structures. Vermiculite is one of their best-known representative, which can be used as an adsorbent from water and gaseous phase. The aim of the presented work was carbon dioxide adsorption on vermiculite. Acid-activated samples (W_NO3_x) were prepared by acid treatment with different concentrations of nitric acid (1, 2, 3, 4 mol L⁻¹). Vermiculite was subjected to modification in order to increase its porosity and adsorption properties. The prepared adsorbents were characterized using the BET-specific surface area analysis, thermogravimetry (TG), attenuated total reflectance-Fourier transform infrared (ATR-FTIR) spectroscopy, X-ray diffraction (XRD) and scanning electron microscopy (SEM). Applied modifications significantly increase the specific surface area from 78,21 m² g⁻¹ for the unmodified sample (W_REF) to 536 m² g-1 for W_NO3_4. Obtained results showed that acid treatment tunes the material’s functional properties by increasing the contact surface and generating more active sites in its structure. The adsorption performance in terms carbon dioxide adsorption capacities follows the order of W_REF (25.91 mg g⁻¹) < W_NO3_1 (38.54 mg g⁻¹) < W_NO3_2 (44.03 mg g⁻¹) W_NO3_4 (67.51 mg g⁻¹) < W_NO3_3 (70.48 mg g⁻¹). Acid activation significantly improved the carbon dioxide adsorption properties of modified samples compared to raw material. These results demonstrate that vermiculite-based samples have the potential to be used as effective CO₂ adsorbents. Furthermore, acid treatment is a promising technique for improving the adsorption properties of clay minerals.

Keywords: adsorption, adsorbent, clay minerals, air pollution, environment

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Authors: Gustave Semugaza, Anne Zora Gierth, Tommy Mielke, Marianela Escobar Castillo, Nat Doru C. Lupascu

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The generation of Construction and Demolition Waste (CDW) has globally increased enormously due to the enhanced need in construction, renovation, and demolition of construction structures. Several studies investigated the use of CDW materials in the production of new concrete and indicated the lower mechanical properties of the resulting concrete. Many other researchers considered the possibility of using the Hydrated Cement Powder (HCP) to replace a part of Ordinary Portland Cement (OPC), but only very few investigated the use of Recycled Concrete Powder (RCP) from CDW. The partial replacement of OPC for making new concrete intends to decrease the CO₂ emissions associated with OPC production. However, the RCP and HCP need treatment to produce the new concrete of required mechanical properties. The thermal treatment method has proven to improve HCP properties before their use. Previous research has stated that for using HCP in concrete, the optimum results are achievable by heating HCP between 400°C and 800°C. The optimum heating temperature depends on the type of cement used to make the Hydrated Cement Specimens (HCS), the crushing and heating method of HCP, and the curing method of the Rehydrated Cement Specimens (RCS). This research assessed the quality of recycled materials by using different techniques such as X-ray Diffraction (XRD), Differential Scanning Calorimetry (DSC) and thermogravimetry (TG), Scanning electron Microscopy (SEM), and X-ray Fluorescence (XRF). These recycled materials were thermally pretreated at different temperatures from 200°C to 1000°C. Additionally, the research investigated to what extent the thermally treated recycled cement could partially replace the OPC and if the new concrete produced would achieve the required mechanical properties. The mechanical properties were evaluated on the RCS, obtained by mixing the Dehydrated Cement Powder and Recycled Powder (DCP and DRP) with water (w/c = 0.6 and w/c = 0.45). The research used the compressive testing machine for compressive strength testing, and the three-point bending test was used to assess the flexural strength.

Keywords: hydrated cement powder, dehydrated cement powder, recycled concrete powder, thermal treatment, reactivation, mechanical performance

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Authors: Wei Wang, Yaohua Zhao, Yanhua Diao

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The exponential growth of the lighting industry has rendered traditional thermal technologies inadequate for addressing the thermal management challenges inherent to high-power light-emitting diode (LED) technology. To enhance the thermal management of LEDs, this study proposes a heat sink configuration that integrates a miniature heat pipe array based on phase change technology with rectangular channels. The thermal performance of the heat sink was evaluated through experimental testing, and the results demonstrated that when the input power was 100W, 150W, and 200W, the temperatures of the LED substrate were 47.64℃, 56.78℃, and 69.06℃, respectively. Additionally, the maximum temperature difference of the MHPA in the vertical direction was observed to be 0.32℃, 0.30℃, and 0.30℃, respectively. The results demonstrate that the heat sink not only effectively dissipates the heat generated by the LEDs, but also exhibits excellent temperature uniformity. In consideration of the experimental measurement outcomes, a corresponding numerical model was developed as part of this study. Following the model validation, the effect of the structural parameters of the heat sink on its heat dissipation efficacy was examined through the use of response surface methodology (RSM) analysis. The rectangular channel width, channel height, channel length, number of channel cross-sections, and channel cross-section spacing were selected as the input parameters, while the LED substrate temperature and the total mass of the heat sink were regarded as the response variables. Subsequently, the response was subjected to an analysis of variance (ANOVA), which yielded a regression model that predicted the response based on the input variables. This offers some direction for the design of the radiator.

Keywords: light-emitting diodes, heat transfer, heat pipe, natural convection, response surface methodology

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Authors: Alhaji Musa Abdullahi, Usman Abdullahi, Adamu Lawan, Aminu Maidala

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Abstract 16 healthy lactating cows will be randomly selected for the trial and will be randomly divided in to 4 groups with 4 cows in each. They will be kept under similar management condition (conventional management system). Animals of relatively same weight and age will be used. After 11days for adaptation, feed intake and performance of the experimental animals will be determine. Milk sample will be collected at each milking in the morning and afternoon to determine; Milk yield, Milk fat percentage, Solid not fat percentage, Total solid percentage of milk. Cows dung will be observe to determine; Score 1 very loose watery stool, Score 2 semi solid with undigested raw material, Score 3 semi solid with less undigested raw material, Score 4 solid with very less undigested raw material, Score 5 good dung no undigested raw material. At the end of the experiment, blood samples will be analyzed for full blood counts and differentials {White Blood Cells (WBC), Red Blood Cells (RBC), Hemoglobin (Hb), Packed Cell Volume (PCV), Mean Corpuscular Volume (MCV), Mean Corpuscular Hemoglobin (MCH), Mean Corpuscular Hemoglobin Concentration (MCHC), Platelets (PLT), Lymphocytes (LYM), Basophils, Eosinophils and Monocytes Proportion (MXD) and Neutrophils (NEUT)} using automated hematology analyzer. Serum samples will be analyzed for heat shock transcription factors, heat shock proteins and hormones (Serum glucocorticoid, prolactin and cortisol). Moreover, biochemical analysis will also be conducted to check for Total protein (TP), Albumen (ALB), Globulin (GBL), Total cholesterol (TCH), glucose (G), sodium (Na+), potassium (K+), chloride (Cl-) and pH. Keywords: Lactating cows, milk composition, dung score and blood parameters.

Keywords: Lactating cows , Milk yield , Dung score , Blood parameters

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Authors: Sunita Kumawat, Sumit Kumar Vishwakarma

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The present study fundamentally focuses on analyzing the limitations and transference of horizontally polarized Shear waves(SH waves) in a four-layered compounded cylinder. The geometrical structure comprises of concentric cylinders of infinite length composed of self-reinforced (SR), fibre-reinforced (FR), piezo-magnetic (PM), and piezo-electric(PE) materials. The entire structure is assumed to be pre stressed along the azimuthal direction. In order to make the structure sensitive to the application pertaining to sensors and actuators, the PM and PE cylinders have been categorically placed in the outer part of the geometry. Whereas in order to provide stiffness and stability to the structure, the inner part consists of self-reinforced and fibre-reinforced media. The common boundary between each of the cylinders has been essentially considered as imperfectly bounded. At the interface of PE and PM media, mechanical, electrical, magnetic, and inter-coupled types of imperfections have been exhibited. The closed-form of dispersion relation has been deduced for two contrast cases i.e. electrically open magnetically short(EOMS) and electrically short and magnetically open ESMO circuit conditions. Dispersion curves have been plotted to illustrate the salient features of parameters like normalized imperfect interface parameters, initial stresses, and radii of the concentric cylinders. The comparative effect of each one of these parameters on the phase velocity of the wave has been enlisted and marked individually. Every graph has been presented with two consecutive modes in succession for a comprehensive understanding. This theoretical study may be implemented to improvise the performance of surface acoustic wave (SAW) sensors and actuators consisting of piezo-electric quartz and piezo-composite concentric cylinders.

Keywords: self-reinforced, fibre-reinforced, piezo-electric, piezo-magnetic, interfacial imperfection

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Authors: P. T. Ngan

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Purpose: The study aims to answer the question what are motivational conditions that have great influences on employees’ innovative work behaviors by investigating the case of SATAMANKULMA/ Anya Productions Ky in Kuopio, Finland. Design/methodology: The main methodology utilized was the qualitative single case study research, analysis was conducted with an adapted thematic content analysis procedure, created from empirical material that was collected through interviews, observation and document review. Findings: The paper highlights the significance of combining relevant synergistic extrinsic and intrinsic motivations into the organizational motivation system. The findings show that intrinsic drives are essential for the initiation phases while extrinsic drives are more important for the implementation phases of innovative work behaviors. The study also offers the IDEA motivation model-interpersonal relationships & networks, development opportunities, economic constituent and application supports as an ideal tool to optimize business performance. Practical limitations/ implications: The research was only conducted from the perspective of SATAMANKULMA/Anya Productions Ky, with five interviews, a few observations and with several reviewed documents. However, further research is required to include other stakeholders, such as the customers, partner companies etc. Also the study does not offer statistical validity of the findings; an extensive case study or a qualitative multiple case study is suggested to compare the findings and provide information as to whether IDEA model relevant in other types of firms. Originality/value: Neither the innovation nor the human resource management field provides a detailed overview of specific motivational conditions might use to stimulate innovative work behaviors of individual employees. This paper fills that void.

Keywords: employee innovative work behaviors, extrinsic motivation, intrinsic motivation, organizational innovativeness

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Authors: Shanti Faridah Salleh, Azzahrah Anuar, Hamimah Ujir, Rohana Sapawi, Wan Hashim Wan Ibrahim, Noraziah Abdul Wahab, Majina Sulaiman, Raudhah Ahmadi, Al-Khalid Othman, Johari Abdullah

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Integrated Cumulative Grade Point Average or iCGPA is an evaluation and reporting system that represents a comprehensive development of students’ achievement in their academic programs. Universiti Malaysia Sarawak, UNIMAS has started its implementation of iCGPA in 2016. iCGPA is driven by the Outcome-Based Education (OBE) system that has been long integrated into the higher education in Malaysia. iCGPA is not only a tool to enhance the OBE concept through constructive alignment but it is also an integrated mechanism to assist various stakeholders in making decisions or planning for program improvement. The outcome of this integrated system is the reporting of students’ academic performance in terms of cognitive (knowledge), psychomotor (skills), and affective (attitude) of which the students acquire throughout the duration of their study. The iCGPA reporting illustrates the attainment of student’s attribute in the eight domains of learning outcomes listed in the Malaysian Qualifications Framework (MQF). This paper discusses on the implementation of iCGPA in UNIMAS on the policy and strategy to direct the whole university to implement the iCGPA. The steps and challenges in integrating the exsting Outcome-Based Education and utilising iCGPA as a tool to quantify the students’ achievement are also highlighted in this paper. Finally, the ACADEMIA system, which is a dedicated centralised program ensure the implementation of iCGPA is a success has been developed. This paper discusses the structure and the analysis of ACADEMIA program and concludes the analysis made on the improvement made on the implementation of constructive alignment in all 40 programs involves in iCGPA implementation.

Keywords: constructive alignment, holistic graduates, mapping of assessment, programme outcome

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Authors: Zhu Xinxin, Wang Hui, Yang Kai

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Heat flux is one of the most important test parameters in the ground thermal protection test. Slug calorimeter is selected as the main sensor measuring heat flux in arc wind tunnel test due to the convenience and low cost. However, because of excessive lateral heat transfer and the disadvantage of the calculation method, the heat flux measurement error of the slug calorimeter is large. In order to enhance measurement accuracy, the heat insulation structure and heat flux calculation method of slug calorimeter were improved. The heat transfer model of the slug calorimeter was built according to the energy conservation principle. Based on the heat transfer model, the insulating sleeve of the hollow structure was designed, which helped to greatly decrease lateral heat transfer. And the slug with insulating sleeve of hollow structure was encapsulated using a package shell. The improved insulation structure reduced heat loss and ensured that the heat transfer characteristics were almost the same when calibrated and tested. The heat flux calibration test was carried out in arc lamp system for heat flux sensor calibration, and the results show that test accuracy and precision of slug calorimeter are improved greatly. In the meantime, the simulation model of the slug calorimeter was built. The heat flux values in different temperature rise time periods were calculated by the simulation model. The results show that extracting the data of the temperature rise rate as soon as possible can result in a smaller heat flux calculation error. Then the different thermal contact resistance affecting calculation error was analyzed by the simulation model. The contact resistance between the slug and the insulating sleeve was identified as the main influencing factor. The direct comparison calibration correction method was proposed based on only heat flux calibration. The numerical calculation correction method was proposed based on the heat flux calibration and simulation model of slug calorimeter after the simulation model was solved by solving the contact resistance between the slug and the insulating sleeve. The simulation and test results show that two methods can greatly reduce the heat flux measurement error. Finally, the improved slug calorimeter was tested in the arc wind tunnel. And test results show that the repeatability accuracy of improved slug calorimeter is less than 3%. The deviation of measurement value from different slug calorimeters is less than 3% in the same fluid field. The deviation of measurement value between slug calorimeter and Gordon Gage is less than 4% in the same fluid field.

Keywords: correction method, heat flux calculation, heat insulation structure, heat transfer model, slug calorimeter

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Authors: Amit Kumar, Archana Gupta, Poonam Tandon, E. D. D’Silva

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Nonlinear optical (NLO) materials are the key materials for the fast processing of information and optical data storage applications. In the last decade, materials showing nonlinear optical properties have been the object of increasing attention by both experimental and computational points of view. Chalcones are one of the most important classes of cross conjugated NLO chromophores that are reported to exhibit good SHG efficiency, ultra fast optical nonlinearities and are easily crystallizable. The basic structure of chalcones is based on the π-conjugated system in which two aromatic rings are connected by a three-carbon α, β-unsaturated carbonyl system. Due to the overlap of π orbitals, delocalization of electronic charge distribution leads to a high mobility of the electron density. On a molecular scale, the extent of charge transfer across the NLO chromophore determines the level of SHG output. Hence, the functionalization of both ends of the π-bond system with appropriate electron donor and acceptor groups can enhance the asymmetric electronic distribution in either or both ground and excited states, leading to an increased optical nonlinearity. In this research, the experimental and theoretical study on the structure and vibrations of (2E)-3-[4-(methylsulfanyl) phenyl]-1-(3-bromophenyl) prop-2-en-1-one (3Br4MSP) is presented. The FT-IR and FT-Raman spectra of the NLO material in the solid phase have been recorded. Density functional theory (DFT) calculations at B3LYP with 6-311++G(d,p) basis set were carried out to study the equilibrium geometry, vibrational wavenumbers, infrared absorbance and Raman scattering activities. The interpretation of vibrational features (normal mode assignments, for instance) has an invaluable aid from DFT calculations that provide a quantum-mechanical description of the electronic energies and forces involved. Perturbation theory allows one to obtain the vibrational normal modes by estimating the derivatives of the Kohn−Sham energy with respect to atomic displacements. The molecular hyperpolarizability β plays a chief role in the NLO properties, and a systematical study on β has been carried out. Furthermore, the first order hyperpolarizability (β) and the related properties such as dipole moment (μ) and polarizability (α) of the title molecule are evaluated by Finite Field (FF) approach. The electronic α and β of the studied molecule are 41.907×10-24 and 79.035×10-24 e.s.u. respectively, indicating that 3Br4MSP can be used as a good nonlinear optical material.

Keywords: DFT, MEP, NLO, vibrational spectra

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