Search results for: catalytic support

Authors: Cumhur Cansever, Selcuk Er

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There is an increasing cooperation and interaction between the military logistic systems and civil organizations operating in today's market. While the scope and functions of civilian logistics have different characteristics, military logistics tries to import some applications that are conducted by private sectors successfully. Also, at this point, the determination of the optimal point of integration and interaction between civilian and military logistics has emerged as a key issue. In this study, the mutual effects between military and civilian logistics and their most common integration areas, (Supply Chain Management (SCM), Integrated Logistics Support (ILS) and Outsourcing) will be examined with risk analysis and determination of basic skills evaluation methods for determining the optimum point in the integration.

Keywords: core competency, integrated logistics support, outsourcing, supply chain management

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Authors: Youmen Chaaban, Abdallah Abu-Tineh

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This article examines the development of a professional development (PD) model for educator growth and learning that is embedded into the school context. The School based Support Program (SBSP), designed for the Qatari context, targets the practices, knowledge, and skills of both school leadership and teachers in an attempt to improve students’ learning outcomes. Key aspects of the model include the development of learning communities among teachers, strong leadership that supports school improvement activities, and the use of research-based PD to improve teacher practices and student achievement. This paper further presents the results of a qualitative study examining the perceptions of nineteen instructional coaches about the strengths of the PD program, the challenges they face in their day-to-day implementation of the program, and their suggestions for the betterment of the program’s implementation and outcomes. Data were collected from the instructional coaches through open-ended surveys followed by focus group interviews. The instructional coaches reported several strengths, which were compatible with the literature on effective PD. However, the challenges they faced were deeply rooted within the structure of the program, in addition to external factors operating at the school and Ministry of Education levels. Thus, a general consensus on the way the program should ultimately develop was reached.

Keywords: situated professional development, school reform, instructional coach, school based support program

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Authors: Pejman Hosseinioun, Hasan Shakeri, Ghasem Ghorbanirostam

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In recent years, we have seen an increasing importance of research and study on knowledge source, decision support systems, data mining and procedure of knowledge discovery in data bases and it is considered that each of these aspects affects the others. In this article, we have merged information source and knowledge source to suggest a knowledge based system within limits of management based on storing and restoring of knowledge to manage information and improve decision making and resources. In this article, we have used method of data mining and Apriori algorithm in procedure of knowledge discovery one of the problems of Apriori algorithm is that, a user should specify the minimum threshold for supporting the regularity. Imagine that a user wants to apply Apriori algorithm for a database with millions of transactions. Definitely, the user does not have necessary knowledge of all existing transactions in that database, and therefore cannot specify a suitable threshold. Our purpose in this article is to improve Apriori algorithm. To achieve our goal, we tried using fuzzy logic to put data in different clusters before applying the Apriori algorithm for existing data in the database and we also try to suggest the most suitable threshold to the user automatically.

Keywords: decision support system, data mining, knowledge discovery, data discovery, fuzzy logic

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Authors: Sofiane Bendoukha, Daniel Moldt, Hayat Bendoukha

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Workflow concepts are essential for the development of remote sensing applications. They can help users to manage and process satellite data and execute scientific experiments on distributed resources. The objective of this paper is to introduce an approach for the specification and the execution of complex scientific workflows in Cloud-like environments. The approach strives to support scientists during the modeling, the deployment and the monitoring of their workflows. This work takes advantage from Petri nets and more pointedly the so-called reference nets formalism, which provides a robust modeling/implementation technique. RENEWGRASS is a tool that we implemented and integrated into the Petri nets editor and simulator RENEW. It provides an easy way to support not experienced scientists during the specification of their workflows. It allows both modeling and enactment of image processing workflows from the remote sensing domain. Our case study is related to the implementation of vegetation indecies. We have implemented the Normalized Differences Vegetation Index (NDVI) workflow. Additionally, we explore the integration possibilities of the Cloud technology as a supplementary layer for the deployment of the current implementation. For this purpose, we discuss migration patterns of data and applications and propose an architecture.

Keywords: cloud computing, scientific workflows, petri nets, RENEWGRASS

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Authors: Yushen Dai, Tao Deng, Miaoying Chen, Baoqin Huang, Yan Ji, Yongshen Feng, Shaofei Liu, Dongmei Zhong, Tao Zhang, Lifeng Zhang

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Background: Detection and diagnosis are prerequisites for early interventions in the care of children with Autism Spectrum Disorder (ASD). However, few studies have focused on this topic. Aim: This study aims to characterize the timing from symptom detection to intervention in children with ASD and to identify the potential predictors of early detection, diagnosis, and intervention. Methods and procedures: A cross-sectional survey was conducted with 314 parents of children with ASD in Guangzhou, China. Outcomes and Results: This study found that most children (76.24%) were diagnosed within one year after detection, and 25.8% of them did not receive the intervention after diagnosis. Predictors to ASD diagnosis included ASD-related symptoms identified at a younger age, more serious symptoms, and initial symptoms with abnormal development and sensory anomalies. ASD-related symptoms observed at an older age, initial symptoms with the social deficit, sensory anomalies, and without language impairment, parents as the primary caregivers, family with lower income and less social support utilization increased the odds of the time lag between detection and diagnosis. Children whose fathers had a lower level of education were less likely to receive the intervention. Conclusions and Implications: The study described the time for detection, diagnosis, and interventions of children with ASD. Findings suggest that the ASD-related symptoms, the timing at which symptoms first become a concern, primary caregivers’ roles, father’s educational level, and the family economic status should be considered when offering support to improve early detection, diagnosis, and intervention. Helping children and their families take full advantage of support is also important.

Keywords: autism spectrum disorder, child, detection, diagnosis, intervention, social support

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Authors: Ala Hanetite

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The purpose of this article is to present, by means of a model, the determinants of organisational culture which influence creativity and innovation. A literature study showed that a model, based on the open systems theory and the work of Schein, can offer a holistic approach in describing organisational culture. The relationship between creativity, innovation and culture is discussed in this context. Against the background of this model, the determinants of organisational culture were identified. The determinants are strategy, structure, support mechanisms, behaviour that encourages innovation, and open communication. The influence of each determinant on creativity and innovation is discussed. Values, norms and beliefs that play a role in creativity and innovation can either support or inhibit creativity and innovation depending on how they influence individual and group behaviour. This is also explained in the article.

Keywords: attitudes, creativity, innovation, organisational culture

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Authors: Eric Sitorus, Septian Prahastudhi, Turgod Nainggolan, Erwin Riyanto

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Mining by block or panel caving is a mining method that takes advantage of fractures within an ore body, coupled with gravity, to extract material from a predetermined column of ore. The caving column is weakened from beneath through the use of undercutting, after which the ore breaks up and is extracted from below in a continuous cycle. The nature of this method induces cyclical stresses on the pillars of excavations as stress is built up and released over time, which has a detrimental effect on both the installed ground support and the rock mass itself. Ground support capacity, especially on the production where excavation void ratio is highest, is subjected to heavy loading. Strain above threshold of the elongation of support capacity can yield resulting in damage to excavations. Geotechnical engineers must evaluate not only the remnant capacity of ground support systems but also investigate depth of rock mass yield within pillars, backs and floors. Ground Penetrating Radar (GPR) is a geophysical method that has the ability to evaluate rock mass damage using electromagnetic waves. This paper illustrates a case study from the Grasberg mining complex where non-invasive information on the depth of damage and condition of the remaining rock mass was required. GPR with 100 MHz antenna resolution was used to obtain images of the subsurface to determine rehabilitation requirements prior to recommencing production activities. The GPR surveys were used to calibrate the reflection coefficient response of varying rock mass conditions to known Rock Quality Designation (RQD) parameters observed at the mine. The calibrated GPR survey allowed site engineers to map subsurface conditions and plan rehabilitation accordingly.

Keywords: block caving, ground penetrating radar, reflectivity, RQD

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Authors: B. Sudarsan Baskar, S. Pooja Pragati, S. Raj Kumar

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The cost effectiveness in aircraft maintenance is of high privilege in the recent days. The cost effectiveness can be effectively made when line maintenance activities are incorporated at airports during Turn around time (TAT). The present work outcomes the shortcomings that affect the dispatching of the aircrafts, aiming at high fleet operability and low maintenance cost. The operational and cost constraints have been discussed and a suggestive alternative mechanism is proposed. The possible allocation of all deferred maintenance tasks to a set of all deferred maintenance tasks to a set of suitable airport resources have termed as alternative and is discussed in this paper from the data’s collected from the kingfisher airlines.

Keywords: decision support system, aircraft maintenance planning, maintenance-cost, RUL(remaining useful life), logistics, supply chain management

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Authors: Elsayeda M. Elgaml, Dina M. Ibrahim, Elsayed A. Sallam

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Association rule mining is one of the most important fields of data mining and knowledge discovery. In this paper, we propose an efficient multiple support frequent pattern growth algorithm which we called “MSFP-growth” that enhancing the FP-growth algorithm by making infrequent child node pruning step with multiple minimum support using maximum constrains. The algorithm is implemented, and it is compared with other common algorithms: Apriori-multiple minimum supports using maximum constraints and FP-growth. The experimental results show that the rule mining from the proposed algorithm are interesting and our algorithm achieved better performance than other algorithms without scarifying the accuracy.

Keywords: association rules, FP-growth, multiple minimum supports, Weka tool

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Authors: Azita Ramezani, Atousa Ramezani

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In the ever-escalating landscape of windows malware the necessity for pioneering defense strategies turns into undeniable this study introduces an avant-garde approach fusing the capabilities of clustering random forests and support vector machines SVM to combat the intricate web of cyber threats our fusion model triumphs with a staggering accuracy of 98.67 and an equally formidable f1 score of 98.68 a testament to its effectiveness in the realm of windows malware defense by deciphering the intricate patterns within malicious code our model not only raises the bar for detection precision but also redefines the paradigm of cybersecurity preparedness this breakthrough underscores the potential embedded in the fusion of diverse analytical methodologies and signals a paradigm shift in fortifying against the relentless evolution of windows malicious threats as we traverse through the dynamic cybersecurity terrain this research serves as a beacon illuminating the path toward a resilient future where innovative fusion models stand at the forefront of cyber threat defense.

Keywords: fusion models, cyber threat defense, windows malware, clustering, random forests, support vector machines (SVM), accuracy, f1-score, cybersecurity, malicious code detection

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Authors: M. Abdallah

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Urban development requires deep excavations near buildings and other structures. Deep excavation has become more a necessity for better utilization of space as the population of the world has dramatically increased. In Lebanon, some urban areas are very crowded and lack spaces for new buildings and underground projects, which makes the usage of underground space indispensable. In this paper, a numerical modeling is performed using the finite element method to study the deep excavation-diaphragm wall soil-structure interaction in the case of nonlinear soil behavior. The study is focused on a comparison of the results obtained using different support systems. Furthermore, a parametric study is performed according to the remoteness of the structure.

Keywords: deep excavation, ground anchors, interaction soil-structure, struts

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Authors: Ismail Karaca, Ridvan Saracoglu, Omer Soner

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Fuzzy Logic, an advanced method to support decision-making, is used by various scientists in many disciplines. Fuzzy programming is a product of fuzzy logic, fuzzy rules, and implication. In marine science, fuzzy programming for ships is dramatically increasing together with autonomous ship studies. In this paper, a program to support the decision-making process for ship navigation has been designed. The program is produced in fuzzy logic and rules, by taking the marine accidents and expert opinions into account. After the program was designed, the program was tested by 46 ship accidents reported by the Transportation Safety Investigation Center of Turkey. Wind speed, sea condition, visibility, day/night ratio have been used as input data. They have been converted into a risk factor within the Fuzzy Logic Designer application and fuzzy rules set by marine experts. Finally, the expert's meteorological risk factor for each accident is compared with the program's risk factor, and the error rate was calculated. The main objective of this study is to improve the navigational safety of ships, by using the advance decision support model. According to the study result, fuzzy programming is a robust model that supports safe navigation.

Keywords: calculation of risk factor, fuzzy logic, fuzzy programming for ship, safety navigation of ships

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Authors: Nikolay E. Dubinin

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Pair-interaction approximations allow to consider a different states of condensed matter from a single position. At the same time, description of an effective pair interaction in transition metal is a hard task since the d-electron contribution to the potential energy in this case is non-pairwise in principle. There are a number of models for transition-metal effective pair potentials. Here we use the Wills-Harrison (WH) approach to calculate pair potentials for Fe, Co, and Ni in crystalline, liquid, and nano states. Last is especially interesting since nano particles of pure transition metals immobilized on the dielectric matrices are widely used in different fields of advanced technologies: as carriers and transmitters of information, as an effective catalytic materials, etc. It is found that the minimum of the pair potential is deeper and oscillations are stronger in nano crystalline state in comparison with the liquid and crystalline states for all metals under consideration.

Keywords: effective pair potential, nanocrystalline state, transition metal, Wills-Harrison approach

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Authors: Yavuz Unal, Kemal Polat, H. Erdinc Kocer

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In this study, a decision support system comprising three stages has been proposed to detect the disc abnormalities of the lumbar region. In the first stage named the feature extraction, T2-weighted sagittal and axial Magnetic Resonance Images (MRI) were taken from 55 people and then 27 appearance and shape features were acquired from both sagittal and transverse images. In the second stage named the feature weighting process, k-means clustering based feature weighting (KMCBFW) proposed by Gunes et al. Finally, in the third stage named the classification process, the classifier algorithms including multi-layer perceptron (MLP- neural network), support vector machine (SVM), Naïve Bayes, and decision tree have been used to classify whether the subject has lumbar disc or not. In order to test the performance of the proposed method, the classification accuracy (%), sensitivity, specificity, precision, recall, f-measure, kappa value, and computation times have been used. The best hybrid model is the combination of k-means clustering based feature weighting and decision tree in the detecting of lumbar disc disease based on both sagittal and axial MR images.

Keywords: lumbar disc abnormality, lumbar MRI, lumbar spine, hybrid models, hybrid features, k-means clustering based feature weighting

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Authors: Amit Prakash Singh, Shyamli Singh, Chavi Srivastav

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This paper presents the idea of Internet of Thing (IoT) for the infrastructure of smart cities. Internet of Thing has been visualized as a communication prototype that incorporates myriad of digital services. The various component of the smart cities shall be implemented using microprocessor, microcontroller, sensors for network communication and protocols. IoT enabled systems have been devised to support the smart city vision, of which aim is to exploit the currently available precocious communication technologies to support the value-added services for function of the city. Due to volume, variety, and velocity of data, it requires analysis using Big Data concept. This paper presented the various techniques used to analyze big data using machine learning.

Keywords: IoT, smart city, embedded systems, sustainable environment

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Authors: Hatice Yildirim

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This study was an investigation into the role of teaching assistants (TAs) for deaf pupils in an English primary school. This study aimed to provide knowledge about how TAs support deaf pupils in mainstream schools in England. It is accepted that TAs have an important role in the inclusion of students with disabilities in mainstream schools. However, there has been a lack of attention paid to the role of TAs for deaf pupils in the literature. A qualitative case study approach was used to address the research questions. Twelve semi-structured classroom observations and six semi-structured interviews were carried out with four TAs and two teachers in one English mainstream primary school. The data analysis followed a thematic analysis framework. The results indicated that TAs are utilised based on a one-on-one support model and are deployed under the class teachers in the classroom. The classroom activities are carried out in small groups with the TAs and the class teacher’s agreement, as per the school’s policy. Findings show that TAs carried out seven different roles in the education of deaf pupils in an English mainstream primary school. Supporting the academic and social development of deaf pupils is TA`s main role. Also, they record pupils’ progress, communicate with pupils’ parents, take on a pastoral care role, tutor pupils in additional support lessons and raise awareness of deaf pupils’ issues.

Keywords: deaf, mainstream primary school, teaching assistant, teaching assistant`s roles

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Authors: Qing Wu, Fei-Yan Li, Heng-Chang Zhang

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Multitask learning support vector machines (SVMs) have recently attracted increasing research attention. Given several related tasks, the single-task learning methods trains each task separately and ignore the inner cross-relationship among tasks. However, multitask learning can capture the correlation information among tasks and achieve better performance by training all tasks simultaneously. In addition, the asymmetric squared loss function can better improve the generalization ability of the models on the most asymmetric distributed data. In this paper, we first make two assumptions on the relatedness among tasks and propose two multitask learning proximal support vector machine algorithms, named MTL-a-PSVM and EMTL-a-PSVM, respectively. MTL-a-PSVM seeks a trade-off between the maximum expectile distance for each task model and the closeness of each task model to the general model. As an extension of the MTL-a-PSVM, EMTL-a-PSVM can select appropriate kernel functions for shared information and private information. Besides, two corresponding special cases named MTL-PSVM and EMTLPSVM are proposed by analyzing the asymmetric squared loss function, which can be easily implemented by solving linear systems. Experimental analysis of three classification datasets demonstrates the effectiveness and superiority of our proposed multitask learning algorithms.

Keywords: multitask learning, asymmetric squared loss, EMTL-a-PSVM, classification

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Authors: T. L. Granzyk, S. Scarborough, J. DeCosmo

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The use of health-related or medical narratives has gained increasing anecdotal and research-based support as a successful device for changing health behavior and outcomes. These narratives, in the form of oral storytelling, short films, and educational documentaries, for example, are most effective when including empathetic characters that transport viewers into the story and command both their attention and emotional response. This case study outlines how and why one large health system created a short narrative film for their internal Sepsis Awareness campaign, which told the dramatic story of a patient recovering from a missed sepsis diagnosis, leaving her a quad-amputee. Results include positive global anecdotal response to the film from healthcare professionals and patients, as well as use of the film to support legislation, ultimately passed in favor of the formation of Sepsis Awareness Workgroups in Maryland. Authors conclude that narrative films can be used successfully to initiate healthcare legislation and to increase internal and external awareness of health-related areas in need of greater improvement and support. As such, healthcare leaders and stakeholders would benefit from learning how to intentionally create, cultivate, and curate narratives from within their own health systems that elicit an empathetic response.

Keywords: healthcare policy, healthcare narratives, sepsis awareness, short films

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Authors: Mookyada Mankrut, Manit Nithitanakul

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An increase in the amount of atmospheric carbon dioxide (CO2) resulting from anthropogenic CO2 emission has been a concerned problem so far. Adsorption using porous materials is feasible way to reduce the content of CO2 emission into the atmosphere due to several advantages: low energy consumption in regeneration process, low-cost raw materials and, high CO2 adsorption capacity. In this work, the porous poly(divinylbenzene) (poly(DVB)) support was synthesized under high internal phase emulsion (HIPE) polymerization then modified with polyethyleneimine (PEI) by using solution plasma process. These porous polymers were then used as adsorbents for CO2 adsorption study. All samples were characterized by some techniques: Fourier transform infrared spectroscopy (FT-IR), scanning electron spectroscopy (SEM), water contact angle measurement and, surface area analyzer. The results of FT-IR and a decrease in contact angle, pore volume and, surface area of PEI-loaded materials demonstrated that surface of poly(DVB) support was modified. In other words, amine groups were introduced to poly(DVB) surface. In addition, not only the outer surface of poly(DVB) adsorbent was modified, but also the inner structure as shown by FT-IR study. As a result, PEI-loaded materials exhibited higher adsorption capacity, comparing with those of the unmodified poly(DVB) support.

Keywords: polyHIPEs, CO2 adsorption, solution plasma process, high internal phase emulsion

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Authors: Sam Rasoulzadeh, Atefeh Mousavi

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Fluidized bed reactors are known as highly exothermic and endothermic according to uniformity in temperature as a safe and effective mean for catalytic reactors. In these reactors, a wide range of catalyst particles can be used and by using a continuous operation proceed to produce in succession. Providing optimal conditions for the operation of these types of reactors will prevent the exorbitant costs necessary to carry out laboratory work. In this regard, a hydrodynamic analysis was carried out with heat transfer in the solid-gas fluidized bed reactor for solar thermal applications. The results showed that in the fluid flow the input of the reactor has a lower temperature than the outlet, and when the fluid is passing from the reactor, the heat transfer happens between cylinder and solar panel and fluid. It increases the fluid temperature in the outlet pump and also the kinetic energy of the fluid has been raised in the outlet areas.

Keywords: heat transfer, solar reactor, fluidized bed reactor, CFD, computational fluid dynamics

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Authors: Roselyn Alejandro-Ymana

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The study was an attempt to assess the MTAP Saturday Class Program along its eight components namely, modules, instructional materials, scheduling, trainer-teachers, supervisory support, administrative support, financial support and educational facilities, the results of which served as bases in developing policy guidelines to enhance the MTAP Saturday Class Program. Using a descriptive development method of research, this study involved the participation of twenty-eight (28) schools with MTAP Saturday Class Program in the Division of Dasmarinas City where twenty-eight school heads, one hundred twenty-five (125) teacher-trainer, one hundred twenty-five (125) pupil program participants, and their corresponding one hundred twenty-five (125) parents were purposively drawn to constitute the study’s respondent. A self-made validated survey questionnaire together with Pre and Post-Test Assessment Test in Mathematics for pupils participating in the program, and an unstructured interview guide was used to gather the data needed in the study. Data obtained from the instruments administered was organized and analyzed through the use of statistical tools that included the Mean, Weighted Mean, Relative Frequency, Standard Deviation, F-Test or One-Way ANOVA and the T-Test. Results of the study revealed that all the eight domains involved in the MTAP Saturday Class Program were practiced with the areas of 'trainer-teachers', 'educational facilities', and 'supervisory support' identified as the program’s strongest components while the areas of 'financial support', 'modules' and 'scheduling' as being the weakest program’s components. Moreover, the study revealed based on F-Test, that there was a significant difference in the assessment made by the respondents in each of the eight (8) domains. It was found out that the parents deviated significantly from the assessment of either the school heads or the teachers on the indicators of the program. There is much to be desired when it comes to the quality of the implementation of the MTAP Saturday Class Program. With most of the indicators of each component of the program, having received overall average ratings that were at least 0.5 point away from the ideal rating 5 for total quality, school heads, teachers, and supervisors need to work harder for total quality of the implementation of the MTAP Saturday Class Program in the division.

Keywords: mathematics achievement, MTAP program, policy guidelines, program assessment

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Authors: Aryan Azad, Sun Jae Kim

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Cotton fabric is particularly prone to wrinkling. BTCA has been confirmed as the most effective reagent with sodium hypophosphite (SHP) as catalyst for decreasing the wrinkle issue. Using nano TiO2 as aco-catalyst could improve the catalytic reaction of the BTCA as well. In this study, the effect of dying process using reactive/disperse on the cotton/polyester blended fabric (65/35%) which is previously treated by nano TiO2 and BTCA, were investigated. Results were compared by samples which were not treated by nano TiO2 and BTCA by scanning electronic microscopy (SEM). Results showed, samples which were treated by mixing nano TiO2 and BTCA have not absorbed dye as much as untreated samples.

Keywords: cotton/polyester, dyeing process, nano titanium dioxide (TiO2), sodium hypophosphite (SHP), Tetra carboxylic acid (BTCA)

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Authors: Karim Hrratha, Khaled Essalahb, Christophe Morellc, Henry Chermettec, Salima Boughdiria

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Among the carbon-carbon bond formation types, allylation of active methylene compounds with cyclic Baylis-Hillman (BH) alcohols is a reliable and widely used method. This reaction is a very attractive tool in organic synthesis of biological and biodiesel compounds. Thus, in view of an insistent and peremptory request for an efficient and straightly method for synthesizing the desired product, a thorough analysis of various aspects of the reaction processes is an important task. The product afforded by the reaction of active methylene with BH alcohols depends largely on the experimental conditions, notably on the catalyst properties. All experiments reported that catalysis is needed for this reaction type because of the poor ability of alcohol hydroxyl group to be as a suitable leaving group. Within the catalysts, several transition- metal based have been used such as palladium in the presence of acid or base and have been considered as reliable methods. Furthemore, acid catalysts such as BF3.OEt2, BiX3 (X= Cl, Br, I, (OTf)3), InCl3, Yb(OTf)3, FeCl3, p-TsOH and H-montmorillonite have been employed to activate the C-C bond formation through the alkylation of active methylene compounds. Interestingly a report of a smoothly process for the ability of 4-imethyaminopyridine(DMAP) to catalyze the allylation reaction of active methylene compounds with cyclic Baylis-Hillman (BH) alcohol appeared recently. However, the reaction mechanism remains ambiguous, since the C- allylation process leads to an unexpected product (noted P1), corresponding to a direct allylation instead of conjugate allylation, which involves the most electrophilic center according to the electron withdrawing group CO effect. The main objective of the present theoretical study is to better understand the role of the DMAP catalytic activity as well as the process leading to the end- product (P1) for the catalytic reaction of a cyclic BH alcohol with active methylene compounds. For that purpose, we have carried out computations of a set of active methylene compounds varying by R1 and R2 toward the same alcohol, and we have attempted to rationalize the mechanisms thanks to the acid–base approach, and conceptual DFT tools such as chemical potential, hardness, Fukui functions, electrophilicity index and dual descriptor, as these approaches have shown a good prediction of reactions products.The present work is then organized as follows: In a first part some computational details will be given, introducing the reactivity indexes used in the present work, then Section 3 is dedicated to the discussion of the prediction of the selectivity and regioselectivity. The paper ends with some concluding remarks. In this work, we have shown, through DFT method at the B3LYP/6-311++G(d,p) level of theory that: The allylation of active methylene compounds with cyclic BH alcohol is governed by orbital control character. Hence the end- product denoted P1 is generated by direct allylation.

Keywords: DFT calculation, gas phase pKa, theoretical mechanism, orbital control, charge control, Fukui function, transition state

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Authors: Li Na Zhao, Arieh Warshel

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The design of enzymes is an extremely challenging task, and this is also true for metalloenzymes. In the case of naturally evolved enzymes, one may consider the active site residues as the musicians in the enzyme orchestra, while the metal can be considered as their concertmaster. Together they catalyze reactions as if they performed a masterpiece written by nature. The Lactonase can be thought as a member of the amidohydrolase family, with two concertmasters, Fe and Zn, at its active site. It catalyzes the quorum sensing signal- N-acyl homoserine lactones (AHLs or N-AHLs)- by hydrolyzing the lactone ring. This process, known as quorum quenching, provides a strategy in the treatment of infectious diseases without introducing selection pressure. However, the activity of lactonase is metal-dependent, and this dependence hampers the clinic usage. In our study, we use the empirical valence bond (EVB) approach to evaluate the catalytic contributions decomposing them to electrostatic and other components.

Keywords: enzyme redesign, empirical valence bond, lactonase, quorum quenching

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Authors: Kyle Burke Pfeiffer, Carmella Burdi, Karen Marsh

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The evacuation and shelter-in-place planning process employed by most jurisdictions within the United States is not informed by a scientifically-derived framework that is inclusive of the behavioral and policy-related indicators of public compliance with evacuation orders. While a significant body of work exists to define these indicators, the research findings have not been well-integrated nor translated into useable planning factors for public safety officials. Additionally, refinement of the planning factors alone is insufficient to support science-based evacuation planning as the behavioral elements of evacuees—even with consideration of policy-related indicators—must be examined in the context of specific regional transportation and shelter networks. To address this problem, the Federal Emergency Management Agency and Argonne National Laboratory developed an agent-based model to support regional analysis of zone-based evacuation in southeastern Georgia. In particular, this model allows public safety officials to analyze the consequences that a range of hazards may have upon a community, assess evacuation and shelter-in-place decisions in the context of specified evacuation and response plans, and predict outcomes based on community compliance with orders and the capacity of the regional (to include extra-jurisdictional) transportation and shelter networks. The intention is to use this model to aid evacuation planning and decision-making. Applications for the model include developing a science-driven risk communication strategy and, ultimately, in the case of evacuation, the shortest possible travel distance and clearance times for evacuees within the regional boundary conditions.

Keywords: agent-based modeling for evacuation, decision-support for evacuation planning, evacuation planning, human behavior in evacuation

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Authors: Hromada Martin

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Risk analysis is considered as a fundamental aspect relevant for ensuring the level of critical infrastructure protection, where the critical infrastructure is seen as system, asset or its part which is important for maintaining the vital societal functions. Article actually discusses and analyzes the potential application of selected tools of information support for the implementation and within the framework of risk analysis and critical infrastructure protection. Use of the information in relation to their risk analysis can be viewed as a form of simplifying the analytical process. It is clear that these instruments (information support) for these purposes are countless, so they were selected representatives who have already been applied in the selected area of critical infrastructure, or they can be used. All presented fact were the basis for critical infrastructure resilience evaluation methodology development.

Keywords: critical infrastructure, protection, resilience, risk analysis

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Authors: Iris Vural Gursel, Andrea Ramirez

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Effective utilization of lignin is an important mean for developing economically profitable biorefineries. Current literature suggests that large amounts of lignin will become available in second generation biorefineries. New conversion technologies will, therefore, be needed to carry lignin transformation well beyond combustion to produce energy, but towards high-value products such as chemicals and transportation fuels. In recent years, significant progress on catalysis has been made to improve transformation of lignin, and new catalytic processes are emerging. In this work, a techno-economic assessment of two of these novel conversion routes and comparison with more established lignin pyrolysis route were made. The aim is to provide insights into the potential performance and potential hotspots in order to guide the experimental research and ease the commercialization by early identifying cost drivers, strengths, and challenges. The lignin conversion routes selected for detailed assessment were: (non-catalytic) lignin pyrolysis as the benchmark, direct hydrodeoxygenation (HDO) of lignin and hydrothermal lignin depolymerisation. Products generated were mixed oxygenated aromatic monomers (MOAMON), light organics, heavy organics, and char. For the technical assessment, a basis design followed by process modelling in Aspen was done using experimental yields. A design capacity of 200 kt/year lignin feed was chosen that is equivalent to a 1 Mt/y scale lignocellulosic biorefinery. The downstream equipment was modelled to achieve the separation of the product streams defined. For determining external utility requirement, heat integration was considered and when possible gasses were combusted to cover heating demand. The models made were used in generating necessary data on material and energy flows. Next, an economic assessment was carried out by estimating operating and capital costs. Return on investment (ROI) and payback period (PBP) were used as indicators. The results of the process modelling indicate that series of separation steps are required. The downstream processing was found especially demanding in the hydrothermal upgrading process due to the presence of significant amount of unconverted lignin (34%) and water. Also, external utility requirements were found to be high. Due to the complex separations, hydrothermal upgrading process showed the highest capital cost (50 M€ more than benchmark). Whereas operating costs were found the highest for the direct HDO process (20 M€/year more than benchmark) due to the use of hydrogen. Because of high yields to valuable heavy organics (32%) and MOAMON (24%), direct HDO process showed the highest ROI (12%) and the shortest PBP (5 years). This process is found feasible with a positive net present value. However, it is very sensitive to the prices used in the calculation. The assessments at this stage are associated with large uncertainties. Nevertheless, they are useful for comparing alternatives and identifying whether a certain process should be given further consideration. Among the three processes investigated here, the direct HDO process was seen to be the most promising.

Keywords: biorefinery, economic assessment, lignin conversion, process design

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Authors: Yetunde M. Dairo, Johnny Collett, Helen Dawes

Abstract:

Background and Aim: Engagement with physical activity (PA) research is poor among adults with intellectual disabilities (ID), particularly in those from residential homes. This study explored why, by asking managers of residential homes, adults with ID and their carers. Methods: Participants: A convenient sample of 23 individuals from two UK local authorities, including a group of ID residential home managers, adults with ID and their support staff. Procedures: A) Residential home managers (n=6) were asked questions about their willingness to allow their residents to participate in PA research; B) eleven adults with ID and their support workers (n=6) were asked questions about their willingness to accept 7-day accelerometer monitoring and/or the International Physical Activity Questionnaire-short version (IPAQ-s) as PA measures. The IPAQ-s was administered by the researcher and they were each provided with samples of accelerometers to try on. Results: A) Five out of six managers said that the burden of wearing the accelerometer for seven days would be too high for the people they support, the majority of whom might be unable to express their wishes. They also said they would be unwilling to act as proxy respondents for the same reason. Additionally, they cited time pressure, understaffing, and reluctance to spend time on the research paperwork as further reasons for non-participation. B) All 11 individuals with ID completed the IPAQ-s while only three accepted the accelerometer, one of whom was deemed inappropriate to wear it. Reasons for rejecting accelerometers included statements from participants of: ‘too expensive’, ‘too heavy’, ‘uncomfortable’, and two people said they would not want to wear it for more than one day. All adults with ID (11) and their support workers (6) provided information about their physical activity levels through the IPAQ-s. Conclusions: Care home managers are a barrier to research participation. However, adults with ID would be happy for the IPAQ-s as a PA measure, but less so for the 7-day accelerometer monitoring. In order to improve participation in this population, the choice of PA measure is considered important. Moreover, there is a need for studies exploring how best to engage ID residential home managers in PA research.

Keywords: intellectual disability, physical activity measurement, research engagement, research participation

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Authors: Athena Pedro, Laura Bradfield, Mike Dare, Zandile Bantwana, Ashley Nayman

Abstract:

The purpose of the research was to explore mother’s unique experience and knowledge of mothering in the first 1000 day of their child’s life, from birth to age 2. The study used a qualitative research methodology with an exploratory research design. A sample of 12 mothers was used, comprising different racial backgrounds from low income areas in the Western Cape. The data was collected by means of semi-structured, in-depth interviews, which were transcribed verbatim, analysed using Braun’s and Clark’s (2006) six phases of thematic analysis. Some of the findings revealed that the mothers who participated in the study were consistently unable to feed their children and themselves due to profound and extreme situations of poverty, stress, and lack of infrastructural support. These mothers residing in low-income communities are not adequately supported both financially and socially and are often unable to meet the needs of their infants within the first 1000 days. Given the consequential nature of this period, it is imperative that mothers are able to access such support. Single mothers especially are in need of social and financial support. Appropriate interventions are required to assist mothers generally but more specifically, mothers who have children within the first 1000 days of life. By implementing appropriate interventions to address these needs, it will assist mothers to ensure optimal developmental growth of their children. This will positively impact the developmental trajectory of children in South Africa.

Keywords: caring, economic hardship, first one thousand days, mothers

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Authors: Jerome D. Donovan

Abstract:

The pandemic has resulted in a dramatic re-consideration of the reliance on international student fees to support university models in Australia. A key resulting initiative for the Australian Federal Government has been shifting the way universities consider their research model, emphasising the importance of commercialising research. This study specifically examines this shift from the perspective of a university spin-off, examining how university support structures and incubation models have assisted in the translation of fundamental research into a high-growth university spin-off. A focused case study approach is adopted in this study, using an auto-ethnographic research method to document the experiences and insights drawn from being a co-founder in a university spin-off in a time where research commercialisation has emerged as a central focus in Australian universities.

Keywords: research commercialisation, spin-offs, university incubation, entrepreneurship

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