Search results for: theoretical chemistry
Commenced in January 2007
Frequency: Monthly
Edition: International
Paper Count: 3986

Search results for: theoretical chemistry

3806 Theoretical Reflections on Metaphor and Cohesion and the Coherence of Face-To-Face Interactions

Authors: Afef Badri

Abstract:

The role of metaphor in creating the coherence and the cohesion of discourse in online interactive talk has almost received no attention. This paper intends to provide some theoretical reflections on metaphorical coherence as a jointly constructed process that evolves in online, face-to-face interactions. It suggests that the presence of a global conceptual structure in a conversation makes it conceptually cohesive. Yet, coherence remains a process largely determined by other variables (shared goals, communicative intentions, and framework of understanding). Metaphorical coherence created by these variables can be useful in detecting bias in media reporting.

Keywords: coherence, cohesion, face-to-face interactions, metaphor

Procedia PDF Downloads 228
3805 Integrations of Students' Learning Achievements and Their Analytical Thinking Abilities with the Problem-Based Learning and the Concept Mapping Instructional Methods on Gene and Chromosome Issue at the 12th Grade Level

Authors: Waraporn Thaimit, Yuwadee Insamran, Natchanok Jansawang

Abstract:

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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3804 Development of a Mathematical Theoretical Model and Simulation of the Electromechanical System for Wave Energy Harvesting

Authors: P. Valdez, M. Pelissero, A. Haim, F. Muiño, F. Galia, R. Tula

Abstract:

As a result of the studies performed on the wave energy resource worldwide, a research project was set up to harvest wave energy for its conversion into electrical energy. Within this framework, a theoretical model of the electromechanical energy harvesting system, developed with MATLAB’s Simulink software, will be provided. This tool recreates the site conditions where the device will be installed and offers valuable information about the amount of energy that can be harnessed. This research provides a deeper understanding of the utilization of wave energy in order to improve the efficiency of a 1:1 scale prototype of the device.

Keywords: electromechanical device, modeling, renewable energy, sea wave energy, simulation

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3803 A Benchmark for Some Elastic and Mechanical Properties of Uranium Dioxide

Authors: E. Güler, M. Güler

Abstract:

We present some elastic parameters of cubic fluorite type uranium dioxide (UO2) with a recent EAM type interatomic potential through geometry optimization calculations. Typical cubic elastic constants, bulk modulus, shear modulus, young modulus and other related elastic parameters were calculated during research. After calculations, we compared our results not only with the available theoretical data but also with previous experimental results. Our results are consistent with experiments and compare well the former theoretical results of the considered parameters of UO2.

Keywords: UO2, elastic constants, bulk modulus, mechanical properties

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3802 A New Approach to Achieve the Regime Equations in Sand-Bed Rivers

Authors: Farhad Imanshoar

Abstract:

The regime or equilibrium geometry of alluvial rivers remains a topic of fundamental scientific and engineering interest. There are several approaches to analyze the problem, namely: empirical formulas, semi-theoretical methods and rational (extreme) procedures. However, none of them is widely accepted at present, due to lack of knowledge of some physical processes associated with channel formation and the simplification hypotheses imposed in order to reduce the high quantity of involved variables. The study presented in this paper shows a new approach to estimate stable width and depth of sand-bed rivers by using developed stream power equation (DSPE). At first, a new procedure based on theoretical analysis and by considering DSPE and ultimate sediment concentration were developed. Then, experimental data for regime condition in sand-bed rivers (flow depth, flow width, sediment feed rate for several cases) were gathered. Finally, the results of this research (regime equations) are compared with the field data and other regime equations. A good agreement was observed between the field data and the values resulted from developed regime equation.

Keywords: regime equations, developed stream power equation, sand-bed rivers, semi-theoretical methods

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3801 Naturally Occurring Chemicals in Biopesticides' Resistance Control through Molecular Topology

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

Abstract:

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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3800 A Comparison for Some Elastic and Mechanical Properties of Neptunium Dioxide

Authors: E. Güler, M. Güler

Abstract:

We report some elastic quantities of cubic fluorite type plutonium dioxide (PuO2) with a recent EAM type interatomic potential through geometry optimization calculations. Typical cubic elastic constants, bulk modulus, shear modulus, young modulus and other related elastic quantities were calculated during present research. After present calculations, we have compared our results with the existing theoretical data of literature. Our results are consistent with previous theoretical findings of the considered parameters of PuO2.

Keywords: PuO2, elastic properties, bulk modulus, mechanical properties

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3799 Comparative Ante-Mortem Studies through Electrochemical Impedance Spectroscopy, Differential Voltage Analysis and Incremental Capacity Analysis on Lithium Ion Batteries

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

Abstract:

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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3798 Review of Urban Vitality in China: Exploring the Theoretical Framework, Characteristics, and Assessment Systems

Authors: Dong Wei, Wu Jinxiu

Abstract:

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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3797 Theoretical Approaches to Graphic and Formal Generation from Evolutionary Genetics

Authors: Luz Estrada

Abstract:

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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3796 Semantic Preference across Research Articles: A Corpus-Based Study of Adjectives in English

Authors: Valdênia Carvalho e Almeida

Abstract:

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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3795 Spectroscopic Determination of Functionalized Active Principles from Coleus aromaticus Benth Leaf Extract Using Ionic Liquids

Authors: Zharama M. Llarena

Abstract:

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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3794 The Magic Bullet in Africa: Exploring an Alternative Theoretical Model

Authors: Daniel Nkrumah

Abstract:

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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3793 Sociocultural and Critical Approach for Summer Study Abroad Program in Higher Education

Authors: Magda Silva

Abstract:

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

Procedia PDF Downloads 394
3792 Interlingual Interference in Students’ Writing

Authors: Zakaria Khatraoui

Abstract:

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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3791 Promoting Gender Equality within Islamic Tradition via Contextualist Approach

Authors: Ali Akbar

Abstract:

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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3790 Positive Psychology and the Social Emotional Ability Instrument (SEAI)

Authors: Victor William Harris

Abstract:

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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3789 Dipeptide Functionalized Nanoporous Anodic Aluminium Oxide Membrane for Capturing Small Molecules

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

Abstract:

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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3788 Evaluation and Comparison of Male and Female Students’ Life Skills of Theoretical, Technical-Vocational and Job and Knowledge Branches of Secondary High School Period

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

Abstract:

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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3787 Theoretical Study of Acetylation of P-Methylaniline Catalyzed by Cu²⁺ Ions

Authors: Silvana Caglieri

Abstract:

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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3786 Modification of a Human Powered Lawn Mower

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

Abstract:

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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3785 Biohydrogen and Potential Vinegar Production from Agricultural Wastes Using Thermotoga neopolitana

Authors: Nidhi Nalin

Abstract:

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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3784 Study of Complex (CO) 3Ti (PHND) and CpV (PHND) (PHND = Phénanthridine)

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

Abstract:

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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3783 The Concept of Birthday: A Theoretical, Historical, and Social Overview, in Judaism and Other Cultures

Authors: Orly Redlich

Abstract:

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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3782 Scientific Forecasting in International Relations

Authors: Djehich Mohamed Yousri

Abstract:

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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3781 Synthesis, Characterization and Biological Activites of Azomethine Derivatives

Authors: Lynda Golea, Rachid Chebaki

Abstract:

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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3780 Offering a Model for Selecting the Most Suitable Type of Thinking for Managers

Authors: H. Emari, Z. Emari

Abstract:

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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3779 Modulation of the Interphase in a Glass Epoxy System: Influence of the Sizing Chemistry on Adhesion and Interfacial Properties

Authors: S. Assengone Otogo Be, A. Fahs, L. Belec, T. A. Nguyen Tien, G. Louarn, J-F. Chailan

Abstract:

Glass fiber-reinforced composite materials have gradually developed in all sectors ranging from consumer products to aerospace applications. However, the weak point is most often the fiber/matrix interface, which can reduce the durability of the composite material. To solve this problem, it is essential to control the interphase and improve our understanding of the adhesion mechanism at the fibre/matrix interface. The interphase properties depend on the nature of the sizing applied on the surface of the glass fibers during their manufacture in order to protect them, facilitate their handling, and ensure fibre/matrix adhesion. The sizing composition, and in particular the nature of the coupling agent and the film-former affects the mechanical properties and the durability of composites. The aim of our study is, therefore, to develop and study composite materials with simplified sizing systems in order to understand how the main constituents modify the mechanical properties and the durability of composites from the nanometric to the macroscopic scale. Two model systems were elaborated: an epoxy matrix reinforced with simplified-sized glass fibres and an epoxy coating applied on glass substrates treated with the same sizings as fibres. For the sizing composition, two configurations were chosen. The first configuration possesses a chemical reactivity to link the glass and the matrix, and the second sizing contains non-reactive agents. The chemistry of the sized glass substrates and fibers was analyzed by FT-IR and XPS spectroscopies. The surface morphology was characterized by SEM and AFM microscopies. The observation of the surface samples reveals the presence of sizings which morphology depends on their chemistry. The evaluation of adhesion of coated substrates and composite materials show good interfacial properties for the reactive configuration. However, the non-reactive configuration exhibits an adhesive rupture at the interface of glass/epoxy for both systems. The interfaces and interphases between the matrix and the substrates are characterized at different scales. Correlations are made between the initial properties of the sizings and the mechanical performances of the model composites.

Keywords: adhesion, interface, interphase, materials composite, simplified sizing systems, surface properties

Procedia PDF Downloads 129
3778 The Proton Flow Battery for Storing Renewable Energy: A Theoretical Model of Electrochemical Hydrogen Storage in an Activated Carbon Electrode

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

Abstract:

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

Procedia PDF Downloads 487
3777 Features of Annual Junior Men's Kayak Training Loads in China

Authors: Liu Haitao, Wang Hengyong

Abstract:

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

Procedia PDF Downloads 566