Search results for: theoretical chemistry

Authors: El-Said I. El-Shafey, Syeda Naheed F. Ali, Saleh S. Al-Busafi, Haider A. J. Al-Lawati

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Date palm leaflets were utilized as a precursor for activated carbon (AC) preparation using KOH activation. AC produced was oxidized using nitric acid producing oxidized activated carbon (OAC). OAC that possesses acidic surface was surface functionalized to produce basic activated carbons using linear diamine compounds (ethylene diamine and propylene diamine). OAC was also functionalized to produce hydrophobic activated carbons using ethylamine (EA) and aniline (AN). Dehydrated carbon was also prepared from date palm leaflets using sulfuric acid dehydration/ oxidation and was surface functionalized in the same way as AC. Nitric acid oxidation was not necessary for DC as it is acidic carbon. The surface area of AC is high (823 m2/g) with microporosity domination, however, after oxidation and surface functionalization, both the surface area and surface microporosity decrease tremendously. DC surface area was low (15 m2/g) with mesoporosity domination. Surface functionalization has decreased the surface area of activated carbons. FTIR spectra show that -COOH group on DC and OAC almost disappeared after surface functionalization. The surface chemistry of all carbons produced was tested for pHzpc, basic sites, boehm titration, thermogravimetric analysis and zeta potential measurement. Scanning electron microscopy and energy dispersive spectroscopy in addition to CHN elemental analysis were also carried out. DC and OAC possess low pHzpc and high surface functionality, however, basic and hydrophobic carbons possess high pHzpc and low surface functionality. The different behavior of carbons is related to their different surface chemistry. Methylene blue adsorption was found to be faster on hydrophobic carbons based on AC and DC. The Larger adsorption capacity of methylene blue was found for hydrophobic carbons. Dominating adsorption forces of methylene blue varies from carbon to another depending on its surface nature. Sorption forces include hydrophobic forces, H-bonding, electrostatic interactions and van der Waals forces.

Keywords: carbon, acidic, basic, hydrophobic

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Authors: Dong Wei, Wu Jinxiu

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As China's urban construction enters a new phase of 'stock optimization,' the key point of urban development has shifted to the development and reuse of existing public space. However, cities still face a series of challenges, such as the shortage of space quantity and insufficient space quality, which indirectly affect urban vitality. A review of the vitality of urban public space will significantly contribute to optimizing the quality of the urban built environment. It firstly analyses the research hotspots of urban vitality at home and abroad, based on a semi-systematic literature review. Then this paper summarizes the theoretical definitions of the vitality of urban public space and sorts out the influencing factors from the perspectives of society, environment, and users. Lastly, the paper concludes with the mainstream quantitative and evaluation methods, such as linear evaluation and integrated evaluation. This paper renders a multi-theoretical perspective to understand the characteristics and evaluation system of the vitality of public space, which helps to acknowledge the dynamic relationship between users, urban environment, and vitality. It also looks forward to providing optimal design strategies for constructing a vigorous public space in future cities.

Keywords: public space, quantification of vitality, spatial vitality, urban vitality

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Authors: Waraporn Thaimit, Yuwadee Insamran, Natchanok Jansawang

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Focusing on Analytical Thinking and Learning Achievement are the critical component of visual thinking that gives one the ability to solve problems quickly and effectively that allows to complex problems into components, and the result had been achieved or acquired form of the subject students of which resulted in changes within the individual as a result of activity in learning. The aims of this study are to administer on comparisons between students’ analytical thinking abilities and their learning achievements sample size consisted of 80 students who sat at the 12th grade level in 2 classes from Chaturaphak Phiman Ratchadaphisek School, the 40-student experimental group with the Problem-Based Learning (PBL) and 40-student controlling group with the Concept Mapping Instructional (CMI) methods were designed. Research instruments composed with the 5-lesson instructional plans to be assessed with the pretest and posttest techniques on each instructional method. Students’ responses of their analytical thinking abilities were assessed with the Analytical Thinking Tests and students’ learning achievements were tested of the Learning Achievement Tests. Statistically significant differences with the paired t-test and F-test (Two-way MANCOVA) between post- and pre-tests of the whole students in two chemistry classes were found. Associations between student learning outcomes in each instructional method and their analytical thinking abilities to their learning achievements also were found (ρ < .05). The use of two instructional methods for this study is revealed that the students perceive their abilities to be highly learning achievement in chemistry classes with the PBL group ought to higher than the CMI group. Suggestions that analytical thinking ability involves the process of gathering relevant information and identifying key issues related to the learning achievement information.

Keywords: comparisons, students learning achievements, analytical thinking abilities, the problem-based learning method, the concept mapping instructional method, gene and chromosome issue, chemistry classes

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Authors: Luz Estrada

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The currents of evolutionary materialistic thought have argued that knowledge about an object is not obtained through the abstractive method. That is, the object cannot come to be understood if founded upon itself, nor does it take place by the encounter between form and matter. According to this affirmation, the research presented here identified as a problematic situation the absence of comprehension of the formal creation as a generative operation. This has been referred to as a recurrent lack in the production of objects and corresponds to the need to conceive the configurative process from the reality of its genesis. In this case, it is of interest to explore ways of creation that consider the object as if it were a living organism, as well as responding to the object’s experience as embodied in the designer since it unfolds its genesis simultaneously to the ways of existence of those who are involved in the generative experience.

Keywords: architecture, theoretical graphics, evolutionary genetics, formal perception

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Authors: Daniel Nkrumah

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The Magic Bullet theory was a popular media effect theory that defined the power of the mass media in altering beliefs and perceptions of its audiences. However, following the People's Choice study, the theory was said to have been disproved and was supplanted by the Two-Step Flow Theory. This paper examines the relevance of the Magic Bullet theory in Africa and establishes whether it is still relevant in Africa's media spaces and societies. Using selected cases on the continent, it adopts a grounded theory approach and explores a new theoretical model that attempts to enforce an argument that the Two-Step Flow theory though important and valid, was ill-conceived as a direct replacement to the Magic Bullet theory.

Keywords: magic bullet theory, two-step flow theory, media effects, african media

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Authors: Riccardo Zanni, Maria Galvez-Llompart, Ramon Garcia-Domenech, Jorge Galvez

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Biopesticides, such as naturally occurring chemicals, pheromones, fungi, bacteria and insect predators are often a winning choice in crop protection because of their environmental friendly profile. They are considered to have lower toxicity than traditional pesticides. After almost a century of pesticides use, resistances to traditional insecticides are wide spread, while those to bioinsecticides have raised less attention, and resistance management is frequently neglected. This seems to be a crucial mistake since resistances have already occurred for many marketed biopesticides. With an eye to the future, we present here a selection of new natural occurring chemicals as potential bioinsecticides. The molecules were selected using a consolidated mathematical paradigm called molecular topology. Several QSAR equations were depicted and subsequently applied for the virtual screening of hundred thousands molecules of natural origin, which resulted in the selection of new potential bioinsecticides. The most innovative aspect of this work does not only reside in the importance of the identification of new molecules overcoming biopesticides’ resistances, but on the possibility to promote shared knowledge in the field of green chemistry through this unique in silico discipline named molecular topology.

Keywords: green chemistry, QSAR, molecular topology, biopesticide

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Authors: Magda Silva

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This paper presents the empirical and the theoretical principles associated with the Duke in Brazil Summer Program. Using a sociocultural model and critical theory, this study abroad maximizes students’ ability to enrich language competence, intercultural skills, and critical thinking. The fourteen-year implementation of this project demonstrates the global importance of foreign language teaching as the program unfolds into real life scenarios within the cultures of distinct regions of Brazil; Cosmopolitan Rio, in the southeast, and rural Belém, northern Amazon region.

Keywords: study abroad, critical thinking, sociocultural theory, foreign language, empirical, theoretical

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Authors: Ana Maria Igual-Munoz, Juan Gilabert, Marta Garcia, Alfredo Quijano-Lopez

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Nowadays, several lithium-ion battery technologies are being commercialized. These chemistries present different properties that make them more suitable for different purposes. However, comparative studies showing the advantages and disadvantages of different chemistries are incomplete or scarce. Different non-destructive techniques are currently being employed to detect how ageing affects the active materials of lithium-ion batteries (LIBs). For instance, electrochemical impedance spectroscopy (EIS) is one of the most employed ones. This technique allows the user to identify the variations on the different resistances present in LIBs. On the other hand, differential voltage analysis (DVA) has shown to be a powerful technique to detect the processes affecting the different capacities present in LIBs. This technique shows variations in the state of health (SOH) and the capacities for one or both electrodes depending on their chemistry. Finally, incremental capacity analysis (ICA) is a widely known technique for being capable of detecting phase equilibria. It reminds of the commonly used cyclic voltamperometry, as it allows detecting some reactions taking place in the electrodes. In these studies, a set of ageing procedures have been applied to commercial batteries of different chemistries (NCA, NMC, and LFP). Afterwards, results of EIS, DVA, and ICA have been used to correlate them with the processes affecting each cell. Ciclability, overpotential, and temperature cycling studies envisage how the charge-discharge rates, cut-off voltage, and operation temperatures affect each chemistry. These studies will serve battery pack manufacturers, as for common battery users, as they will determine the different conditions affecting cells for each of the chemistry. Taking this into account, each cell could be adjusted to the final purpose of the battery application. Last but not least, all the degradation parameters observed are focused to be integrated into degradation models in the future. This fact will allow the implementation of the widely known digital twins to the degradation in LIBs.

Keywords: lithium ion batteries, non-destructive analysis, different chemistries, ante-mortem studies, ICA, DVA, EIS

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Authors: Zakaria Khatraoui

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Interlanguage has transcendentally capitalized its central role over a considerable metropolitan landscape. Either academically driven or pedagogically oriented, Interlanguage has principally floated as important than ever before. It academically probes theoretical and linguistic issues in the turf and further malleably flows from idea to reality to vindicate a bridging philosophy between theory and educational rehearsal. Characteristically, the present research grants a prolifically developed theoretical framework that is conversely sustained by empirical teaching practices, along with teasing apart the narrowly confined implementation. The focus of this interlingual study is placed stridently on syntactic errors projected in students’ writing as performance. To attain this endeavor, the paper appropriates qualitatively a plethora of focal methodological choices sponsored by a solid design. The steadily undeniable ipso facto to be examined is the creative sense of syntactic errors unequivocally endorsed by the tangible dominance of cognitively intralingual errors over linguistically interlingual ones. Subsequently, this paper attempts earnestly to highlight transferable implications worth indicating both theoretical and pedagogically professional principles. In particular, results are fundamentally relative to the scholarly community in a multidimensional sense to recommend actions of educational value.

Keywords: interlanguage, interference, error, writing

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Authors: Ali Akbar

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The importance of advancing women’s rights is closely intertwined with the development of civil society and the institutionalization of democracy in Middle Eastern countries. There is indeed an intimate relationship between the process of democratization and promoting gender equality, since democracy necessitates equality between men and women. In order to advance the issue of gender equality, what is required is a solid theoretical framework which has its roots in the reexamination of pre-modern interpretation of certain Qurʾānic passages that seem to have given men more rights than it gives women. This paper suggests that those Muslim scholars who adopt a contextualist approach to the Qurʾānic text and its interpretation provide a solid theoretical background for improving women’s rights. Indeed, the aim of the paper is to discuss how the contextualist approach to the Qurʾānic text and its interpretation given by a number of prominent scholars is capable of promoting the issue of gender equality. The paper concludes that since (1) much of the gender inequality found in the primary sources of Islam as well as pre-modern Muslim writings is rooted in the natural cultural norms and standards of early Islamic societies and (2) since the context of today’s world is so different from that of the pre-modern era, the proposed models provide a solid theoretical framework for promoting women’s rights and gender equality.

Keywords: contextualism, gender equality, Islam, the rights of women

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Authors: Victor William Harris

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This research is a validation study of the Social Emotional Ability Inventory (SEAI), a multi-dimensional self-report instrument informed by positive psychology, emotional intelligence, social intelligence, and sociocultural learning theory. Designed for use in tandem with the Social Emotional Development (SEAD) theoretical model, the SEAI provides diagnostic-level guidance for professionals and individuals interested in investigating, identifying, and understanding social, emotional strengths, as well as remediating specific social competency deficiencies. The SEAI was shown to be psychometrically sound, exhibited strong internal reliability, and supported the a priori hypotheses of the SEAD. Additionally, confirmatory factor analysis provided evidence of goodness of fit, convergent and divergent validity, and supported a theoretical model that reflected SEAD expectations. The SEAI and SEAD hold potentially far-reaching and important practical implications for theoretical guidance and diagnostic-level measurement of social, emotional competency across a wide range of domains. Strategies researchers, practitioners, educators, and individuals might use to deploy SEAI in order to improve quality of life outcomes are discussed.

Keywords: emotion, emotional ability, positive psychology-social emotional ability, social emotional ability, social emotional ability instrument

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Authors: Valdênia Carvalho e Almeida

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The goal of the present study is to investigate the semantic preference of the most frequent adjectives in research articles through a corpus-based analysis of texts published in journals in Applied Linguistics (AL). The corpus used in this study contains texts published in the period from 2014 to 2018 in the three journals: Language Learning and Technology; English for Academic Purposes, and TESOL Quaterly, totaling more than one million words. A corpus-based analysis was carried out on the corpus to identify the most frequent adjectives that co-occurred in the three journals. By observing the concordance lines of the adjectives and analyzing the words they associated with, the semantic preferences of each adjective were determined. Later, the AL corpus analysis was compared to the investigation of the same adjectives in a corpus of Chemistry. This second part of the study aimed to identify possible differences and similarities between the two corpora in relation to the use of the adjectives in research articles from both areas. The results show that there are some preferences which seem to be closely related not only to the academic genre of the texts but also to the specific domain of the discipline and, to a lesser extent, to the context of research in each journal. This research illustrates a possible contribution of Corpus Linguistics to explore the concept of semantic preference in more detail, considering the complex nature of the phenomenon.

Keywords: applied linguistics, corpus linguistics, chemistry, research article, semantic preference

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Authors: Zharama M. Llarena

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Green chemistry for plant extraction of active principles is the main interest of many researchers concerned with climate change. While classical organic solvents are detrimental to our environment, greener alternatives to ionic liquids are very promising for sustainable organic chemistry. This study focused on the determination of functional groups observed in the main constituents from the ionic liquid extracts of Coleus aromaticus Benth leaves using FT-IR Spectroscopy. Moreover, this research aimed to determine the best ionic liquid that can separate functionalized plant constituents from the leaves Coleus aromaticus Benth using Fourier Transform Infrared Spectroscopy. Coleus aromaticus Benth leaf extract in different ionic liquids, elucidated pharmacologically important functional groups present in major constituents of the plant, namely, rosmarinic acid, caffeic acid and chlorogenic acid. In connection to distinctive appearance of functional groups in the spectrum and highest % transmittance, potassium chloride-glycerol is the best ionic liquid for green extraction.

Keywords: chlorogenic acid, coleus aromaticus, ionic liquid, rosmarinic acid

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Authors: Khalil Aryanfar, Shahrzad Sanjari, Elmira Hafez, Pariya Gholipor

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The aim of this study was to Evaluate and compare the male and female students’ life skills of theoretical, technical-vocational and Job and Knowledge branches of secondary high school period. The research method is descriptive - survey Research population was 5892 students from three high schools in Tehran, sample size was determined 342 patients according to Morgan’s table and by stratified random sampling. The data collection tool was a questionnaire designed by the researchers that the reliability was more than 85/0 respectively. Data was anglicized by Kryskal Wallis and Mann-Whitney U-test. In three branches of theoretical, technical-vocational and Job and Knowledge The variables of academic achievement, the importance of organization, problem solving, seeking knowledge, good habits, mental and physical self-concept, family orientation and future orientation was not significant differences, in the variables of cooperative behavior, and ready for change was but significant differences. Variables such as academic achievement, seek knowledge, good habits, mental and physical, seeking direction to future cooperative behavior between boys and girls with the confidence of at least 95/0 and the variable ready for change among boys and girls by ensuring 0932 / There was an However, the importance of variables, problem solving, self-concept and family orientation was not significantly different.

Keywords: life skills, high school, theoretical, technical-vocational, job and knowledge

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Authors: Silvana Caglieri

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Theoretical study of acetylation of p-methylaniline catalyzed by Cu2+ ions from the analysis of intermediate of the reaction was carried out. The study of acetylation of amines is of great interest by the utility of its products of reaction and is one of the most frequently used transformations in organic synthesis as it provides an efficient and inexpensive means for protecting amino groups in a multistep synthetic process. Acetylation of amine is a nucleophilic substitution reaction. This reaction can be catalyzed by Lewis acid, metallic ion. In reaction mechanism, the metallic ion formed a complex with the oxygen of the acetic anhydride carbonyl, facilitating the polarization of the same and the successive addition of amine at the position to form a tetrahedral intermediate, determining step of the rate of the reaction. Experimental work agreed that this reaction takes place with the formation of a tetrahedral intermediate. In the present theoretical work were investigated the structure and energy of the tetrahedral intermediate of the reaction catalyzed by Cu2+ ions. Geometries of all species involved in the acetylation were made and identified. All of the geometry optimizations were performed by the method at the DFT/B3LYP level of theory and the method MP2. Were adopted the 6-31+G* basis sets. Energies were calculated using the Mechanics-UFF method. Following the same procedure it was identified the geometric parameters and energy of reaction intermediate. The calculations show 61.35 kcal/mol of energy for the tetrahedral intermediate and the energy of activation for the reaction was 15.55 kcal/mol.

Keywords: amides, amines, DFT, MP2

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Authors: Akinwale S. O., Koya O. A.

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The need to provide ecologically-friendly and effective lawn mowing solution is crucial for the well-being of humans. This study involved the modification of a human-powered lawn mower designed to cut tall grasses in residential areas. This study designed and fabricated a reel-type mower blade system and a pedal-powered test rig for the blade system. It also evaluated the performance of the machine. The machine was tested on some overgrown grass plots at College of Education Staff School Ilesa. Parameters such as theoretical field capacity, field efficiency and effective field capacity were determined from the data gathered. The quality of cut achieved by the unit was also documented. Test results showed that the fabricated cutting system produced a theoretical field capacity of 0.11 ha/h and an effective field capacity of 0.08ha/h. Moreover, the unit’s cutting system showed a substantial improvement over existing reel mower designs in its ability to cut on both the forward and reverse phases of its motion. This study established that the blade system described herein has the capacity to cut tall grasses. Hence, this device can therefore eliminate the need for powered mowers entirely on small residential lawns.

Keywords: effective field capacity, field efficiency, theoretical field capacity, quality of cut

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Authors: Nidhi Nalin

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This study is theoretical modelling of the fermentation process of glucose in agricultural wastes like discarded peaches to produce hydrogen, acetic acid, and carbon dioxide using Thermotoga neopolitana bacteria. The hydrogen gas produced in this process can be used in hydrogen fuel cells to generate power, and the fermented broth with acetic acid and salts could be utilized as salty vinegar if enough acetic acid is produced. The theoretical modelling was done using SuperPro software, and the results indicated how much sugar (discarded peaches) is required to produce both hydrogen and vinegar for the process to be profitable.

Keywords: fermentation, thermotoga, hydrogen, vinegar, biofuel

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Authors: Abdul Mutalib Md Jani, Abdul Hadi Mahmud, Mohd Tajuddin Mohd Ali

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The rapid growth of interest in surface modification of nanostructures materials that exhibit improved structural and functional properties is attracting more researchers. The unique properties of highly ordered nanoporous anodic aluminium oxide (NAAO) membrane have been proposed as a platform for biosensing applications. They exhibit excellent physical and chemical properties with high porosity, high surface area, tunable pore sizes and excellent chemical resistance. In this study, NAAO was functionalized with 3-aminopropyltriethoxysilane (APTES) to prepared silane-modified NAAO. Amine functional groups are formed on the surface of NAAO during silanization and were characterized using Fourier Transform Infrared spectroscopy (FTIR). The synthesis of multi segment of peptide on NAAO surfaces can be realized by changing the surface chemistry of the NAAO membrane via click chemistry. By click reactions, utilizing alkyne terminated with amino group, various peptides tagged on NAAO can be envisioned from chiral natural or unnatural amino acids using standard coupling methods (HOBt, EDCI and HBTU). This strategy seemly versatile since coupling strategy of dipeptide with another amino acids, leading to tripeptide, tetrapeptide or pentapeptide, can be synthesized without purification. When an appropriate terminus is selected, multiple segments of amino acids can be successfully synthesized on the surfaces. The immobilized NAAO should be easily separated from the reaction medium by conventional filtration, thus avoiding complicated purification methods. Herein, we proposed to synthesize multi fragment peptide as a model for capturing and attaching various small biomolecules on NAAO surfaces and can be also applied as biosensing device, drug delivery systems and biocatalyst.

Keywords: nanoporous anodic aluminium oxide, silanization, peptide synthesise, click chemistry

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Authors: Orly Redlich

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In the age of social distance, which has been added to an individual and competitive worldview, it has become important to find a way to promote closeness and personal touch. The sense of social belonging and the existence of positive interaction with others have recently become a considerable necessity. Therefore, this theoretical paper will review one of the familiar and common concepts among different cultures around the world – birthday. This paper has a theoretical contribution that deepens the understanding of the birthday concept. Birthday rituals are historical and universal events, which noted since the prehistoric eras. In ancient history, birthday rituals were solely reserved for kings and nobility members, but over the years, birthday celebrations have evolved into a worldwide tradition. Some of the familiar birthday customs and symbols are currently common among most cultures, while some cultures have adopted for themselves unique birthday customs, which characterized their values and traditions. The birthday concept has a unique significance in Judaism as well, historically, religiously, and socially: It is considered as a lucky day and a private holiday for the celebrant. Therefore, the present paper reviews diverse birthday customs around the world in different cultures, including Judaism, and marks important birthdays throughout history. The paper also describes how the concept of birthday appears over the years in songs, novels, and art, and presents quotes from distinguished sages. The theoretical review suggests that birthday has a special meaning as a time-mark in the cycle of life, and as a socialization means in human development. Moreover, the birthday serves as a symbol of belonging and group cohesiveness, a day in which the celebrant's sense of belonging and sense of importance are strengthened and nurtured. Thus, the reappearance of these elements in a family or group interaction during the birthday ceremony allows the celebrant to absorb positive impressions about himself. In view of the extensive theoretical review, it seems that the unique importance of birthdays can serve as the foundation for intervention programs that may affect the participants’ sense of belonging and empowerment. In the group aspect, perhaps it can also yield therapeutic factors within a group. Concrete recommendations are presented at the end of the paper.

Keywords: birthday, universal events, positive interaction, group cohesiveness, rituals

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Authors: Djehich Mohamed Yousri

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In this research paper, the future of international relations is believed to have an important place on the theoretical and applied levels because policy makers in the world are in dire need of such analyzes that are useful in drawing up the foreign policies of their countries, and protecting their national security from potential future threats, and in this context, The topic raised a lot of scientific controversy and intellectual debate, especially in terms of the extent of the effectiveness, accuracy, and ability of foresight methods to identify potential futures, and this is what attributed the controversy to the scientific foundations for foreseeing international relations. An arena for intellectual discussion between different thinkers in international relations belonging to different theoretical schools, which confirms to us the conceptual and implied development of prediction in order to reach the scientific level.

Keywords: foresight, forecasting, international relations, international relations theory, concept of international relations

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Authors: H. Emari, Z. Emari

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The purpose of this paper is to design an applied framework for strategic thinking which can be applied in all managerial levels and all types of organizational environments. No special applied frame has been presented for this thinking. This paper presents a theoretical framework for the thinking type of a manager by making a historical research and studying the scientific documents about thinking of a strategist. In the new theoretical framework it has been tried to suggest the best type of thinking for a strategist after analyzing the environment of his decisions. So, in this framework, the traditional viewpoint about strategic thinking, which has considered it as a special type of right-brain thinking against other types of right-brain thinking and suggested it for a strategist, was put aside and suggests that the strategist should use a suitable type of thinking under different conditions.

Keywords: strategic thinking, systemic thinking, lateral thinking, intuitive thinking, hybrid thinking

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Authors: Akila Tayeb-Benmachiche, Saber-Mustapha Zendaoui, Salah-Eddine Bouaoud, Bachir Zouchoune

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The variation of the metal coordination site in π-coordinated polycyclic aromatic hydrocarbons (PAH) corresponds to the haptotropic rearrangement or haptotropic migration in which the metal fragment MLn is considered as the moveable moiety that is shifted between two rings of polycyclic or heteropolycyclic ligands. These structural characteristics and dynamical properties give to this category of transition metal complexes a considerable interest. We have investigated the coordination and the haptotropic shifts of (CO)3Ti and CpV moieties over the phenanthridine aromatic system and according to the metal atom nature. The optimization of (CO)3Ti(PHND) and CpV(PHND), using the Amsterdam Density Functional (ADF) program, without a symmetrical restriction of geometry gives an η6 coordination mode of the C6 and C5N rings, which in turn give rise to a six low-lying deficient 16-MVE of each (CO)3Ti(PHND) and CpV(PHND) structure (three singlet and three triplet state structures for Ti complexes and three triplet and three quintet state structures for V complexes). Thus, the η6–η6 haptotropic migration of the metal fragment MLn from the terminal C6 ring to the central C5N ring has been achieved by a loss of energy. However, its η6–η6 haptotropic migration from central C5N ring to the terminal C6 rings has been accomplished by a gain of energy. These results show the capability of the phenanthridine ligand to adapt itself to the electronic demand of the metal in agreement with the nature of the metal–ligand bonding and demonstrate that this theoretical study can also be applied to large fused π-systems.

Keywords: electronic structure, bonding analysis, density functional theory, coordination chemistry haptotropic migration

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Authors: Sh. Heidari, A. J. Andrews, A. Oberoi

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Electrochemical storage of hydrogen in activated carbon electrodes as part of a reversible fuel cell offers a potentially attractive option for storing surplus electrical energy from inherently variable solar and wind energy resources. Such a system – which we have called a proton flow battery – promises to have a roundtrip energy efficiency comparable to lithium ion batteries, while having higher gravimetric and volumetric energy densities. In this paper, a theoretical model is presented of the process of H+ ion (proton) conduction through an acid electrolyte into a highly porous activated carbon electrode where it is neutralised and absorbed on the inner surfaces of pores. A Butler-Volmer type equation relates the rate of adsorption to the potential difference between the activated carbon surface and the electrolyte. This model for the hydrogen storage electrode is then incorporated into a more general computer model based on MATLAB software of the entire electrochemical cell including the oxygen electrode. Hence a theoretical voltage-current curve is generated for given input parameters for a particular activated carbon electrode. It is shown that theoretical VI curves produced by the model can be fitted accurately to experimental data from an actual electrochemical cell with the same characteristics. By obtaining the best-fit values of input parameters, such as the exchange current density and charge transfer coefficient for the hydrogen adsorption reaction, an improved understanding of the adsorption reaction is obtained. This new model will assist in designing improved proton flow batteries for storing solar and wind energy.

Keywords: electrochemical hydrogen storage, proton flow battery, butler-volmer equation, activated carbon

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Authors: Liu Haitao, Wang Hengyong

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This paper attempts to kayak, Zhaoqing City, the annual training program for young men, the deconstruction and analysis, describe the characteristics of their training load, Young people to extract the key issues for training kayak, kayak training young people to clarify in Zhaoqing City, and the cause of the bottlenecks. On one hand, scientifically arranging for the coaches to adjust training load and provide the basis for periodic structure, for young people to provide practical reference kayak athletes. On the other hand, through their training load research, enrich the theoretical system kayak training project for junior kayak athletes to provide a theoretical basis.

Keywords: juniors, kayak, training programs, full year

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Authors: J. V. Gonzalez Fernandez, T. Mozume, S. Gozu, A. Lastras Martinez, L. F. Lastras Martinez, J. Ortega Gallegos, R. E. Balderas Navarro

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We report on a theoretical-experimental study of photoreflectance anisotropy (PRA) spectroscopy of coupled double quantum wells. By probing the in-plane interfacial optical anisotropies, we demonstrate that PRA spectroscopy has the capacity to detect and distinguish layers with quantum dimensions. In order to account for the experimental PRA spectra, we have used a theoretical model at k=0 based on a linear electro-optic effect through a piezoelectric shear strain.

Keywords: coupled double quantum well (CDQW), linear electro-optic (LEO) effect, photoreflectance anisotropy (PRA), piezoelectric shear strain

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Authors: Nneka Osuchukwu, Leonid Shpanin

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The concept of converting the kinetic energy of quadcopter propellers into electrical energy is considered in this contribution following the feasibility study of the propeller vibrations, theoretical energy conversion, and simulation techniques. Analysis of the propeller vibration performance is presented via graphical representation of calculated and simulated parameters, in order to demonstrate the possibility of recovering the harvested energy from the propeller vibrations of the quadcopter while the quadcopter is in operation. Consideration of using piezoelectric materials in such concept, converting the mechanical energy of the propeller into the electrical energy, is given. Photographic evidence of the propeller in operation is presented and discussed together with experimental results to validate the theoretical concept.

Keywords: energy harvesting, piezoelectric material, propeller vibration, unmanned aerial vehicle

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Authors: Lynda Golea, Rachid Chebaki

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Schiff bases contain heterocyclic structural units with N and O donor atoms which plays an important role in coordination chemistry. Azomethine groups are a broad class of widely used compounds with applications in many fields, including analytical, inorganic chemistry and biological. Schiff's base is of promising research interest due to the widespread antibacterial resistance in medical science. In addition, the research is essential to generate Schiff base metal complexes with various applications. Schiff complexes have been used as drugs and have antibacterial, antifungal, antiviral, and anti-inflammatory properties. The various donor atoms they contain offer a special ability for metal binding. In this research on the physicochemical properties of azomethine groups, we synthesized and studied the Schiff base compounds by a condensation reaction of tryptamines and acetophenone in ethanol. The structure of the prepared compound was interpreted using 1H NMR, 13C NMR, UV-vis and FT-IR. A computational analysis at the level of DFT with functional B3LYP in conjunction with the base 6-311+G (d, p) was conducted to study its electronic and molecular structure. The biological study was performed on three bacterial strains usually causing infection, including Gram-positive and Gram-negative, for antibacterial activity. Results showed moderate biological activity and proportional activity with increasing concentration.

Keywords: azomethine, HOMO, LUMO, RMN, molecular docking

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Authors: Jurij Tasinkiewicz

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The aim of this work is to present a theoretical analysis of a 2D ultrasound transducer comprised of crossed arrays of metal strips placed on both sides of thin piezoelectric layer (a). Such a structure is capable of electronic beam-steering of generated wave beam both in elevation and azimuth. In this paper, a semi-analytical model of the considered transducer is developed. It is based on generalization of the well-known BIS-expansion method. Specifically, applying the electrostatic approximation, the electric field components on the surface of the layer are expanded into fast converging series of double periodic spatial harmonics with corresponding amplitudes represented by the properly chosen Legendre polynomials. The problem is reduced to numerical solving of certain system of linear equations for unknown expansion coefficients.

Keywords: beamforming, transducer array, BIS-expansion, piezoelectric layer

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Authors: Tina Wu, Andrew Martin

Abstract:

The expansion of the Internet of Things (IoT) brings a new level of threat. Attacks on IoT are already being used by criminals to form botnets, launch Distributed Denial of Service (DDoS) and distribute malware. This opens a whole new digital forensic arena to develop forensic methodologies in order to have the capability to investigate IoT related crimes. However, existing proposed IoT forensic models are still premature requiring further improvement and validation, many lack details on the acquisition and analysis phase. This paper proposes an enhanced theoretical IoT digital forensic model focused on identifying and acquiring the main sources of evidence in a methodical way. In addition, this paper presents a theoretical acquisition framework of the different stages required in order to be capable of acquiring evidence from IoT devices.

Keywords: acquisition, Internet of Things, model, zoning

Procedia PDF Downloads 238

Authors: O. Poleshchuk, E. Komarov

Abstract:

In this paper, semantic spaces with the properties of completeness and orthogonality (complete orthogonal semantic spaces) were chosen as models of expert evaluations. As the theoretical and practical studies have shown all the properties of complete orthogonal semantic spaces correspond to the thinking activity of experts that is why these semantic spaces were chosen for modeling. Two methods of construction such spaces were proposed. Models of comparative and fuzzy cluster analysis of expert evaluations were developed. The practical application of the developed methods has demonstrated their viability and validity.

Keywords: expert evaluation, comparative analysis, fuzzy cluster analysis, theoretical and practical studies

Procedia PDF Downloads 504