Search results for: p-q theory

Authors: Amar Aliche, Hocine Hammoum, Karima Bouzelha, Arezki Ben Abderrahmane

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Traditionally, the dimensioning of storage tanks is conducted with a deterministic approach based on partial coefficients of safety. These coefficients are applied to take into account the uncertainties related to hazards on properties of materials used and applied loads. However, the use of these safety factors in the design process does not assure an optimal and reliable solution and can sometimes lead to a lack of robustness of the structure. The reliability theory based on a probabilistic formulation of constructions safety can respond in an adapted manner. It allows constructing a modelling in which uncertain data are represented by random variables, and therefore allows a better appreciation of safety margins with confidence indicators. The work presented in this paper consists of a mecano-reliability analysis of a concrete storage tank placed on ground. The classical method of Monte Carlo simulation is used to evaluate the failure probability of concrete tank by considering the seismic acceleration as random variable.

Keywords: reliability approach, storage tanks, monte carlo simulation, seismic acceleration

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Authors: Asma Ben Yaghlane, Mohamed Naceur Azaiez

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In this paper, we briefly introduce the concept of Poisson attacks in the case of defense/attack strategies where attacks are assumed to be continuous. We suggest a game model in which the attacker will combine both criteria of a sufficient confidence level of a successful attack and a reasonably small size of the estimation error in order to launch an attack. Here, estimation error arises from assessing the system failure upon attack using aggregate data at the system level. The corresponding error is referred to as aggregation error. On the other hand, the defender will attempt to deter attack by making one or both criteria inapplicable. The defender will build his/her strategy by both strengthening the targeted system and increasing the size of error. We will formulate the defender problem based on appropriate optimization models. The attacker will opt for a Bayesian updating in assessing the impact on the improvement made by the defender. Then, the attacker will evaluate the feasibility of the attack before making the decision of whether or not to launch it. We will provide illustrations to better explain the process.

Keywords: attacker, defender, game theory, information

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Authors: Hervé Zénouda

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This article seeks to shed light on an emerging creative field: "Audio games," at the crossroads between video games and computer music. Indeed, many applications, which propose entertaining audio-visual experiences with the objective of musical creation, are available today for different supports (game consoles, computers, cell phones). The originality of this field is the use of the gameplay of video games applied to music composition. Thus, composing music using interfaces but also cognitive logics that we qualify as "a-musicological" seem to us particularly interesting from the perspective of musical digital organology. This field raises questions about the representation of sound and musical structures and develops new instrumental gestures and strategies of musical composition. We will try in this article to define the characteristics of this field by highlighting some historical milestones (abstract cinema, game theory in music, actions, and graphic scores) as well as the novelties brought by digital technologies.

Keywords: audio-games, video games, computer generated music, gameplay, interactivity, synesthesia, sound interfaces, relationships image/sound, audiovisual music

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Authors: Lawan Muhammad Adam, Abduljabar Hilal Alsayoud

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One of the most promising techniques to produce pure hydrogen is through a palladium-based membrane (Pd-membrane). Density functional theory (DFT) is employed in this work to examine how the physical and chemical adsorption properties of hydrogen on the surface of Pd-Pt can be mutated in the presence of contaminating gases, CH₄, CO, and CO₂. The main target is to survey the energy topology related to hydrogen adsorption while adjusting the stages of freedom in both the structure and composition. The adsorption sites, crystal plane of the slab, and relative orientation of the adsorbed molecules on its surface, as well as various arrangements of adsorbed species, have been considered in this study. The dependency of hydrogen adsorption on surface coverage is studied. The study demonstrated the physical adsorption energies of the molecules on the surface concerning the different coverages of hydrogen atoms. The most stable combinations of the adsorption sites (Top, Hollow, and Bridge) with various orientations of gaseous molecules on the Pd-Pt surface were identified according to their calculated energies. When the binding of contaminating gaseous species to the Pd-Pt surface and their impact on the physical adsorption energies of the H₂ are examined, it is observed that the most poisonous gas relative to all other gases modifies the energetics of the adsorption process of hydrogen on the surface.

Keywords: DFT, Pd-Pt-membrane, H₂, CO, CO₂

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Authors: A. E. Dumitriu

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The LHCb experiment is situated at one of the four points around CERN’s Large Hadron Collider, being a single-arm forward spectrometer covering 10 mrad to 300 (250) mrad in the bending (non-bending) plane, designed primarily to study particles containing b and c quarks. Each one of LHCb’s sub-detectors specializes in measuring a different characteristic of the particles produced by colliding protons, its significant detection characteristics including a high precision tracking system and 2 ring-imaging Cherenkov detectors for particle identification. The major two topics that I am currently concerned in are: the RIVET project (Robust Independent Validation of Experiment and Theory) which is an efficient and portable tool kit of C++ class library useful for validation and tuning of Monte Carlo (MC) event generator models by providing a large collection of standard experimental analyses useful for High Energy Physics MC generator development, validation, tuning and regression testing and V0 analysis for 2013 LHCb NoBias type data (trigger on bunch + bunch crossing) at √s=2.76 TeV.

Keywords: LHCb physics, RIVET plug-in, RIVET, CERN

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Authors: Ibrahim Masud, Yusheng Kong, Adam Diyawu Rahman

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Mobile payment variously referred to as mobile money, mobile money transfer, and mobile wallet refers to payment services operated under financial regulation and performed from or via a mobile device. Mobile payment systems have come to augment and to some extent try to replace the conventional payment methods like cash, cheque, or credit cards. This study examines mobile payment adoption factors among retailers in Ghana. A conceptual framework was adopted from the extant literature using the Technology Acceptance Model and the Theory of Reasoned action as the theoretical bases. Data for the study was obtained from a sample of 240 respondents through a structured questionnaire. The PLS-SEM was used to analyze the data through SPSS v.22 and SmartPLS v.3. The findings indicate that factors such as perceived usefulness, perceived ease of use, perceived security, competitive pressure and facilitating conditions are the main determinants of mobile payment adoption among retailers in Ghana. The study contributes to the literature on mobile payment adoption from developing country context.

Keywords: mobile payment, retailers, structural equation modeling, technology acceptance model

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Authors: Tim Vollmer, Andrea Greven, Malte Brettel

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Family firms represent the predominant business structure worldwide, accounting for 90 percent of all operational businesses. These firms are essential to society and the economy. In the past decade, family firm exits increased by 72%; and in the next five years, 95,000 German family firms will be sold, acquired, or liquidated. For family firms, socioemotional wealth represents the frame of reference and value to preserve when making decisions. Family firm exits threaten the socioemotional wealth, as in extreme scenarios, economic logic may take over. So, a dilemma arises: Maintaining socioemotional wealth versus pursuing financial wealth. Family firm researchers agree that family involvement leads to specific goals, behaviors, and outcomes. For instance, the desire to protect socioemotional wealth when selling the firm and the focus on particular exit success dimensions, depending on the family's role inside the firm. However, despite the regularity of family firm exits, there is little research on the effect of family involvement on the family firm CEOs' perceived exit performance. We investigate the family firm CEOs' perceived exit performance, which we call exit success. Considering the deficiencies in the literature, we identify two research gaps. First, it remains unclear how family involvement affects the dimensions of exit success. Hence, we provide evidence of which success dimensions matter most depending on the family's involvement and how to differentiate successful from unsuccessful exits. Second, prior work has analyzed family involvement in the socioemotional wealth context but found contradictory findings. This work considers, for example, the family generation in control and identifies the tipping point of economic objectives becoming preferable over socioemotional wealth-related goals. This paper theorizes and empirically investigates, through the lens of socioemotional wealth and conflict theory, how socioemotional wealth mediates the relationship between family involvement and family firms' exit success. We analyze family firms' exit success dimensions of personal financial benefits, personal reputation, employee benefits, and firm mission persistence. Family involvement considers the family firms' heterogeneity in ownership, management, and generation. We use a quantitative approach in the form of an online survey by drawing on 116 responses from former family firm CEOs'. This study highlights that socioemotional wealth mediates the relationship between the dimensions of family involvement and exit success. The greater socioemotional wealth, the greater the family firm CEOs focus on the pro-organizational exit success dimensions of employee benefits and firm mission persistence. In contrast, the self-regarding dimension of personal financial benefits is significantly negatively affected. An important finding is that later generations and the number of family managers involved significantly negatively affect the two pro-organizational dimensions of exit success. Family ownership does not show any significant effect. Our work widens implications for research, theory, and practice by contributing in two meaningful ways. First, our results offer insights to differentiate successful from unsuccessful family firm exits and provide evidence of which success dimensions matter and which to focus on, most dependent on the family's role inside the firm. Second, our article advances research and empirical understanding of family firms and socioemotional wealth by clarifying contradictory findings.

Keywords: exit success, family firm exit, perceived exit performance, socioemotional wealth

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Authors: Avi Harel

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Most accidents are commonly attributed in hindsight to human errors, yet most methodologies for safety focus on technical issues. According to the Black Swan theory, this paradox is due to insufficient data about the ways systems fail. The article presents a study of the sources of errors, and proposes a methodology for utility-oriented design, comprising methods for coping with each of the sources identified. Accident analysis indicates that errors typically result from difficulties of operating in exceptional conditions. Therefore, following STAMP, the focus should be on preventing exceptions. Exception analysis indicates that typically they involve an improper account of the operational scenario, due to deficiencies in the system integration. The methodology proposes a model, which is a formal definition of the system operation, as well as principles and guidelines for safety-oriented system integration. The article calls to develop and integrate tools for recording and analysis of the system activity during the operation, required to implement validate the model.

Keywords: accidents, complexity, errors, exceptions, interaction, modeling, resilience, risks

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Authors: A. Brigitte Coles

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In order to be successful in a campaign against terror and maintain a favorable world order, we must recognize the effects of priming, framing, and agenda setting on the public sphere, and address how terrorist organizations are able to manipulate language and symbols to shift public opinion and increase recruitment success. Because of their unprecedented activity in the region and foreign recruitment success, this study specifically addresses how the Islamic State (IS/ISIS/ISIL) manipulates the public sphere to amplify support and increase western recruitment. By following a grounded theory methodology and coding triangulated data from IS propaganda, a model for the process of terrorist recruitment has emerged, concerning both environments and personalities susceptible to recruitment, and the steps by which an extremist can be created. This has resulted in the ability to reverse engineer a method by which counter recruitment operations can be facilitated in an effort to lessen the vulnerability of areas and individuals, as well as create dissent among current extremists.

Keywords: countering violent extremism, counter-terrorism, recruitment, overton window

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Authors: Danijela Tuljak-Suban, Valter Suban

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Food as perishable goods represents a specific and sensitive part in the supply chain theory, since changing of its physical or chemical characteristics considerably influences the approach to stock management. The most delicate phase of this process is transportation, where it becomes difficult to ensure stability conditions that limit the deterioration, since the value of the deterioration rate could be easily influenced by the transportation mode. Fuzzy definition of variables allows taking into account these variations. Furthermore an appropriate choice of the defuzzification method permits to adapt results, as much as possible, to real conditions. In the article will be applied the those methods to the relationship between the deterioration rate of perishable goods and transportation by ship, with the aim: (a) to minimize the total costs function, defined as the sum of the ordering cost, holding cost, disposing cost and transportation costs, and (b) to improve supply chain sustainability by reducing the environmental impact and waste disposal costs.

Keywords: perishable goods, fuzzy reasoning, transport by ship, supply chain sustainability

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Authors: Mahmoud Elrouby

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Metal chalcogenide materials have wide spectrum of properties, for that these materials can be used in electronics, optics, magnetics, solar energy conversion, catalysis, passivation, ion sensing, batteries, and fuel cells. This work aims to, how can obtain these materials via electrochemical methods simply for further applications. The work regards in particular the systems relevant to the sulphur sub-group elements, i.e., sulphur, selenium, and tellurium. The role of electrochemistry in synthesis, development, and characterization of the metal chalcogenide materials and related devices is vital and important. Electrochemical methods as preparation tool offer the advantages of soft chemistry to access bulk, thin, nano film and epitaxial growth of a wide range of alloys and compounds, while as a characterization tool provides exceptional assistance in specifying the physicochemical properties of materials. Moreover, quite important applications and modern devices base their operation on electrochemical principles. Thereupon, our scope in the first place was to organize existing facts on the electrochemistry of metal chalcogenides regarding their synthesis, properties, and applications.

Keywords: electrodeposition, metal chacogenides, semiconductors, applications

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Authors: Tomoaki Hashimoto

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Recent technological advance has prompted significant interest in developing the control theory of quantum systems. Following the increasing interest in the control of quantum dynamics, this paper examines the control problem of Schrödinger equation because quantum dynamics is basically governed by Schrödinger equation. From the practical point of view, stochastic disturbances cannot be avoided in the implementation of control method for quantum systems. Thus, we consider here the robust stabilization problem of Schrödinger equation against stochastic disturbances. In this paper, we adopt model predictive control method in which control performance over a finite future is optimized with a performance index that has a moving initial and terminal time. The objective of this study is to derive the stability criterion for model predictive control of Schrödinger equation under stochastic disturbances.

Keywords: optimal control, stochastic systems, quantum systems, stabilization

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Authors: Wael M. Elawady, Mohamed F. Asar, Amany M. Sarhan

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This paper adopts a continuous sliding mode control scheme for trajectory tracking control of robot manipulators with structured and unstructured uncertain dynamics and external disturbances. In this algorithm, the equivalent control in the conventional sliding mode control is replaced by a PID control action. Moreover, the discontinuous switching control signal is replaced by a continuous proportional-integral (PI) control term such that the implementation of the proposed control algorithm does not require the prior knowledge of the bounds of unknown uncertainties and external disturbances and completely eliminates the chattering phenomenon of the conventional sliding mode control approach. The closed-loop system with the adopted control algorithm has been proved to be globally stable by using Lyapunov stability theory. Numerical simulations using the dynamical model of robot manipulators with modeling uncertainties demonstrate the superiority and effectiveness of the proposed approach in high speed trajectory tracking problems.

Keywords: PID, robot, sliding mode control, uncertainties

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Authors: Zone-Ching Lin, Hao-Yuan Jheng, Shih-Hung Ma

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The present paper proposes using atomic force microscopy (AFM) and the concept of specific down force energy (SDFE) to establish a method for fabricating and cutting the burr for Y shape nanochannel on silicon (Si) substrate. For fabricating Y shape nanochannel, it first makes the experimental cutting path planning for fabricating Y shape nanochannel until the fifth cutting layer. Using the constant down force by AFM and SDFE theory and following the experimental cutting path planning, the cutting depth and width of each pass of Y shape nanochannel can be predicted by simulation. The paper plans the path for cutting the burr at the edge of Y shape nanochannel. Then, it carries out cutting the burr along the Y nanochannel edge by using a smaller down force. The height of standing burr at the edge is required to be below the set value of 0.54 nm. The results of simulation and experiment of fabricating and cutting the burr for Y shape nanochannel is further compared.

Keywords: atomic force microscopy (AFM), nanochannel, specific down force energy (SDFE), Y shape, burr, silicon

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Authors: Philemon Rakoto

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Most executive compensation packages consist of four major components: base fixed salary, annual and long-term non-equity incentive plans, share-based and option-based awards and pension value. According to agency theory, the relative composition of executive compensation packages is one of the mechanisms that firms use to align the interests of executives and shareholders in order to mitigate agency costs. This paper tests the effect of the relative composition of executive compensation packages on financial reporting quality. Financial reporting quality is measured by the value relevance of accounting earnings. Corporate governance is a moderating variable in the model. Using data from Canadian firms composing S&P/TSX index of the year 2013 and governance scores based on Board Games, the analysis shows that, only for firms with good governance, there is an optimal level of the proportion of executive equity-based compensation in relation to total compensation that enhances the quality of financial reporting.

Keywords: Canada, corporate governance, executive compensation packages, financial reporting quality

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Authors: Stanley Yap Peng Lok, Chong Wei Ying, Leow Hon Wei, Fatemeh Kimiyaghalam

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Purpose: This paper examines how people treat on the importance of financial planning for their retirement. There is lack of standard instrument that enable us to access the retirement planning behavior. This paper studies the reliability and validity of a proposed scale for accessing this behavior. Design/methodology/approach: The Retirement Planning Behavior scale (RPB) is developed from the results of reviewing different papers on this topic. A total of 900 Malaysians from the age of 18 and above are used as the sample. Findings: Our results show, firstly, the RPB meets all criteria from the instrument reliability and validity which based on the theory of planned behavior. Second, our findings propose two components for this RPB scale; attitude toward planning for retirement and intention towards retirement planning behavior. Practical implication: An effective retirement planning achieves financial independence after the retirement. Our findings have important implications for the scope and significance of the retirement planning behavior measurement, especially for retirees. Originality/value: This study proposes a new approach to cater consumers’ needs for retirement planning. Therefore, consumers are able to achieve financial independence in their retirement age.

Keywords: retirement planning behavior (RPB) scale, reliability, validity, retirement planning, financial independence

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Authors: Paul Pistone

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Nihilism claims that there are no actual intrinsic goods. Desire, however, directly contradicts this claim. To desire, something is more than to be motivated to bring about the desired ends. It is more than to take pleasure in it, seeming that one has obtained her desired end. Desire is, further, more than believing that something is good. Desire is the perception that something is good for the self. In this paper, it is argued that desire is an agent-relative value seeming. This implies that there are intrinsic values. It will be argued that: (1) there are intrinsic values related to life and flourishing, (2) that it is metaphysically impossible that there are no intrinsic values, (3) that desire is our psychological mechanism which enables us to perceive a state of affairs or event as an agent-relative good, and (4) while we can be wrong about the large scale object of desire (i.e., the instrumental desire) we cannot be wrong about what is at the root of our desire (i.e., the intrinsic desire). The method of this paper will be to examine the claims of nihilism and moral realism in recent literature, present a case for moral realism, discuss a few theories of desire, connect moral realism to an evaluative perceptual model of desire, and conclude that not only is this the best theory of desire but that this psychological faculty offers a clear counterexample to nihilism.

Keywords: desire, moral realism, nihilism, perception

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Authors: Tammam A. Benmusa, Mohamed A. Shlibek, Rawad M. Swesi

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The investigation of Buildings Penetration Loss (BPL) of radio signal is getting more and more important. It plays an important role in calculating the indoor coverage for wireless communication networks. In this paper, the theory behind BPL and its mechanisms have been reviewed. The operating frequency, coverage area type, climate condition, time of measurement, and other factors affecting the values of BPL have been discussed. The practical part of this work was conducting 4000 measurements of BPL in different areas in the Libyan capital, Tripoli, to get empirical model for this loss. The measurements were taken for 2 different types of wireless communication networks; mobile telephone network (for Almadar company), which operates at 900 MHz and WiMAX network (LTT company) which operates at 2500 MHz. The results for each network were summarized and presented in several graphs. The graphs are showing how the BPL affected by: time of measurement, morphology (type of area), and climatic environment.

Keywords: building penetration loss, wireless network, mobile network, link budget, indoor network performance

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Authors: María Victoria Alvarez Magañini, Lautaro Nahuel Rubbi

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According to different theories, the hegemonic war between the United States and the People's Republic of China seems to be imminent. However, nowadays, it is clear that China's conventional military capacity is inferior to that of the United States. Nevertheless, the conditions that in the past were considered to be an indicator of validity in asymmetrical warfare, at present, in a possible asymmetric war scenario, are no longer considered to be taken as such. The military capacity is not the only concept that represents the main indicator of victory. The organisation and the use of forces are also an essential part of it. The present paper aims to analyze the Chinese Defense Strategy in relation to the concept of asymmetric warfare in the face of a possible war with the United States. The starting point will be developed on the basis of application of the theory which corresponds to the concept aforementioned making focus on recent developments of the People’s Republic of China in the field of non-conventional defense. A comparative analysis of the conventional forces of both powers/countries will also be carried out.

Keywords: asymmetric warfare, China, United States, hegemonic warfare

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Authors: Mafalda Fabiene Ferreira Pantoja, Luciana Lins Do Amaral Sobreira

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The present work seeks to exemplify the precepts of the sustainable tectonics, through a built work. This is the architectural group ‘Chácara dos Professores’ in Brasília, Federal District, Brazil. Such an architectural ensemble allows elucidating vernacular constructive techniques that can still be used in contemporary times, on the way to more sustainable constructions. It seeks to show the principles of sustainable tectonics as a design tool, seeking an architecture that can give answers to contemporary issues and that concern caring for the planet. Firstly, a brief investigation will be made about sustainable tectonics, its application in architecture, and later, to correlate such precepts as a tool for reflections and sustainable projects in the contemporary world. For this, will be exemplified, by means of a visit in loco, the construction methods used in the ‘Chácara dos Professores’ project and its results in the constructed work. The goal is to draw a theoretical reflection on the precepts of tectonics, and to show if such precepts are able to enhance contemporary architecture and help it move towards sustainability, seeking projects increasingly consistent with the reality of today.

Keywords: contemporary architecture, constructive techniques, sustainability, tectonics

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Authors: Kenneth Philip Jones

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This dissertation investigates the potential of developing educational-based video games to motivate and engage African American males. The study employed a qualitative methodological approach by investigating African American males who are avid video game players and are currently enrolled at a college or university. The participants were individually and collectively video and audio recorded during the interviews and observations. Situated Learning theory analyzed how motivation and engagement can transfer from a video game to an educational context. The research aims to address the disparities in our educational systems when it comes to providing a culture, climate, and atmosphere that will enable the academic development of African American males. The primary objective of the findings is based on the participants’ responses and the data collected to provide recommendations to educators and scholars on how to address the issues that have demoralized African American males in education and provide a platform that will allow for equality in educational development and advancement.

Keywords: video games, motivation, behavioral, learning transfer

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Authors: Eugene Okyere-Kwakye

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Knowledge sharing is a practice where individuals commonly exchange both tacit and explicit knowledge to jointly create a new knowledge. Knowledge management literature vividly express that knowledge sharing is the keystone and perhaps it is the most important aspect of knowledge management. To enhance the understanding of knowledge sharing domain, this study is aimed to investigate some factors that could influence employee’s attitude and behaviour to share their knowledge. The researchers employed the social exchange theory as a theoretical foundation for this study. Three essential factors namely: Trust, mutual reciprocity and perceived enjoyment that could influence knowledge sharing behaviour has been incorporated into a research model. To empirically validate this model, data was collected from one hundred and twenty respondents. The multiple regression analysis was employed to analyse the data. The results indicate that perceived enjoyment and trust have a significant influence on knowledge sharing. Surprisingly, mutual reciprocity did not influence knowledge sharing. The paper concludes by highlight the practical implications of the findings and areas for future research to consider.

Keywords: perceived enjoyment, trust, knowledge sharing, knowledge management

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Authors: Lucie Pospíšilová, Robert Osman, Hana Porkertová

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The scholarly literature demonstrates disability and masculinity in conflict with each other. While disability is associated with dependence, weakness, or helplessness, masculinity is associated with independence, strength, and power. Thus, disabled masculinity might be a dilemma experienced on a personal level. The relationship between masculinity and disability is also interesting from a geographical point of view because the conception of space is gendered. In our society, the skills like spatial orientation, working with the maps, and navigation technologies as same as with scale are associated with masculinity. And because these skills are related to the visual imagination, it is the blindness that is associated with the limitation or even the absence of them. Thus, the conflict of masculinity and disability in the spatial experience is very well apparent in the case of visually impaired men. To study this conflict can tell us a lot not only about the experience of visually impaired men but also about the conception of space in geography and in our society. The paper uses Henri Lefebvre's theory of space based on a triad of spatial practice, representations of space, and representational space. It answers the question: How masculinity and disability intersect in the spatial experience of visually impaired men? The data come from research conducted in Brno and Prague (Czechia) in 2020 and 2021 and include 7 interviews and 6 go-alongs with visually impaired men.

Keywords: disability, masculinity, abstract space, spatial experience, visually impaired men

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Authors: Iyad Ismail, Fathilatul Abdul Hamid

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This research was mainly investigated to recognize the extent of big data analysis by external auditors. This paper adopts grounded theory as a framework for conducting a series of semi-structured interviews with eighteen external auditors. The research findings comprised the availability extent of big data and big data analysis usage by the external auditors in Palestine, Gaza Strip. Considering the study's outcomes leads to a series of auditing procedures in order to improve the external auditing techniques, which leads to high-quality audit process. Also, this research is crucial for auditing firms by giving an insight into the mechanisms of auditing firms to identify the most important strategies that help in achieving competitive audit quality. These results are aims to instruct the auditing academic and professional institutions in developing techniques for external auditors in order to the big data analysis. This paper provides appropriate information for the decision-making process and a source of future information which affects technological auditing.

Keywords: big data analysis, external auditors, audit reliance, internal audit function

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Authors: A. Didaoui, N. Benhalima, M. Elkeurti, A. Chouaih, F. Hamzaoui

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The monomer and dimer structures of the title molecule have been obtained from density functional theory (DFT) B3LYP method with 6-31G (d,p) as basis set calculations. The optimized geometrical parameters obtained by B3LYP/6-31G (d,p) method show good agreement with xperimental X-ray data. The polarizability and first order hyperpolarizabilty of the title molecule were calculated and interpreted. the intermolecular N–H•••O hydrogen bonds are discussed in dimer structure of the molecule. The vibrational wave numbers and their assignments were examined theoretically using the Gaussian 03 set of quantum chemistry codes. The predicted frontier molecular orbital energies at B3LYP/6-31G(d,p) method set show that charge transfer occurs within the molecule. The frontier molecular orbital calculations clearly show the inverse relationship of HOMO–LUMO gap with the total static hyperpolarizability. The results also show that N-(2-Methylphenyl)-2-nitrobenzenesulfonamide molecule may have nonlinear optical (NLO) comportment with non-zero values.

Keywords: DFT, Gaussian 03, NLO, N-(2-Methylphenyl)-2-nitrobenzenesulfonamide

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Authors: Christina Eleftheria Tzeliou, Demeter Tzeli

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Introduction: Molecular Logic Gates (MLGs) are molecular machines that can perform complex work, such as solving logic operations. Molecular switches, which are molecules that can experience chemical changes are examples of successful types of MLGs. Recently, Quintana-Romero and Ariza-Castolo studied experimentally six stable pseudo-hemi-indigo-derived MLGs capable of solving complex logic operations. The MLG design relies on a molecular switch that experiences Z and E isomerism, thus the molecular switch's axis has to be a double bond. The hemi-indigo structure was preferred for the assembly of molecular switches due to its interaction with visible light. Z and E pseudo-hemi-indigo isomers can also be utilized for selective isomerization as they have distinct absorption spectra. Methodology: Here, the photophysical properties of pseudo-hemi-indigo derivatives are examined, i.e., derivatives of molecule 1 with anthracene, naphthalene, phenanthrene, pyrene, and pyrrole. In conjunction with some trials that were conducted, the level of theory mentioned subsequently was determined. The structures under study were optimized in both cis and trans conformations at the PBE0/6-31G(d,p) level of theory. The absorption spectra of the structures were calculated at PBE0/DEF2TZVP. In all cases, the absorption spectra of the studied systems were calculated including up to 50 singlet- and triplet-spin excited electronic states. Transition states (cis → cis, cis → trans, and trans → trans) were obtained in cases where it was possible, with PBE0/6-31G(d,p) for the optimization of the transition states and PBE0/DEF2TZVP for the respective absorption spectra. Emission spectra were obtained for the first singlet state of each molecule in cis both and trans conformations in PBE0/DEF2TZVP as well. All studies were performed in chloroform solvent that was added as a dielectric constant and the polarizable continuum model was also employed. Findings: Shifts of up to 25 nm are observed in the absorption spectra due to cis-trans isomerization, while the transition state is shifted up to about 150 nm. The electron density distribution is also examined, where charge transfer and electron transfer phenomena are observed regarding the three excitations of interest, i.e., H-1 → L, H → L and H → L+1. Emission spectra calculations were also carried out at PBE0/DEF2TZVP for the complete investigation of these molecules. Using protonation as input, selected molecules act as MLGs. Conclusion: Theoretical data so far indicate that both cis-trans isomerization, and cis-cis and trans-trans conformer isomerization affect the UV-visible absorption and emission spectra. Specifically, shifts of up to 30 nm are observed, while the transition state is shifted up to about 150 nm in cis-cis isomerization. The computational data obtained are in agreement with available experimental data, which have predicted that the pyrrole derivative is a MLG at 445 nm and 400 nm using protonation as input, while the anthracene derivative is a MLG that operates at 445 nm using protonation as input. Finally, it was found that selected molecules are candidates as MLG using protonation and light as inputs. These MLGs could be used as chemical sensors or as particular intracellular indicators, among several other applications. Acknowledgements: The author acknowledges the Hellenic Foundation for Research and Innovation for the financial support of this project (Fellowship Number: 21006).

Keywords: absorption spectra, DFT calculations, isomerization, molecular logic gates

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Authors: Nancy A. Delich, Stephen D. Roberts

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This case study explores using self-efficacy theory in counseling deaf and hard of hearing students in one California school district. Self-efficacy is described as the confidence a student has for performing a set of skills required to succeed at a specific task. When students need to learn a skill, self-efficacy can be a major factor in influencing behavioral change. Self-efficacy is domain specific, meaning that students can have high confidence in their abilities to accomplish a task in one domain, while at the same time having low confidence in their abilities to accomplish another task in a different domain. The communication isolation experienced by deaf and hard of hearing children and adolescents can negatively impact their belief about their ability to navigate life challenges. There is a need to address issues that impact deaf and hard of hearing students’ social-emotional development. Failure to address these needs may result in depression, suicidal ideation, and anxiety among other mental health concerns. Self-efficacy training can be used to address these socio-emotional developmental issues with this population. Four sources of experiences are applied during an intervention: (a) enactive mastery experience, (b) vicarious experience, (c) verbal persuasion, and (d) physiological and affective states. This case study describes the use of self-efficacy training with a coed group of 12 deaf and hard of hearing high school students who experienced bullying at school. Beginning with enactive mastery experience, the counselor introduced the topic of bullying to the group. The counselor educated the students about the different types of bullying while teaching them the terminology, signs and their meanings. The most effective way to increase self-efficacy is through extensive practice. To better understand these concepts, the students practiced through role-playing with the goal of developing self-advocacy skills. Vicarious experience is the perception that students have about their capabilities. Viewing other students advocating for themselves, cognitively rehearsing what actions they will and will not take, and teaching each other how to stand up against bullying can strengthen their belief in successfully overcoming bullying. The third source of self-efficacy beliefs is verbal persuasion. It occurs when others express belief in the capabilities of the student. Didactic training and pedagogic materials on bullying were employed as part of the group counseling sessions. The fourth source of self-efficacy appraisals is physiological and affective states. Students expect positive emotions to be associated with successful skilled performance. When students practice new skills, the counselor can apply several strategies to enhance self-efficacy while reducing and controlling emotional and physical states. The intervention plan incorporated all four sources of self-efficacy training during several interactive group sessions regarding bullying. There was an increased understanding around the issues of bullying, resulting in the students’ belief of their ability to perform protective behaviors and deter future occurrences. The outcome of the intervention plan resulted in a reduction of reported bullying incidents. In conclusion, self-efficacy training can be an effective counseling and teaching strategy in addressing and enhancing the social-emotional functioning with deaf and hard of hearing adolescents.

Keywords: counseling, self-efficacy, bullying, social-emotional development, mental health, deaf and hard of hearing students

Procedia PDF Downloads 351

Authors: Dnyanesh P. Mathur, Gregory L. Slater

Abstract:

Gravitation and the expansion of the universe at a large scale are generally regarded as two completely distinct phenomena. Yet, in general, relativity theory, they both manifest as 'curvature' of spacetime. We propose a hypothesis which treats these two 'curvature-producing' phenomena as aspects of an underlying process. This process treats spacetime itself as composed of discrete units (Plancktons) and is 'dynamic' in the sense that these elements of spacetime are continually being both created and annihilated. It is these two complementary processes of Planckton creation and Planckton annihilation which manifest themselves as - 'cosmic expansion' on the one hand and as 'gravitational attraction’ on the other. The Planckton hypothesis treats spacetime as a perfect fluid in the same manner as the co-moving frame of reference of Friedman equations and the Gullstrand-Painleve metric; i.e.Planckton hypothesis replaces 'curvature' of spacetime by the 'flow' of Plancktons (spacetime). Here we discuss how this perspective may allow a unified description of both cosmological and gravitational acceleration as well as providing a mechanism for inducing an irreducible action at every point associated with the creation and annihilation of Plancktons, which could be identified as the zero point energy.

Keywords: discrete spacetime, spacetime flow, zero point energy, planktons

Procedia PDF Downloads 112

Authors: N. Khelloul, N. Benhalima, A. Chouaih, F. Hamzaoui

Abstract:

The monomer and dimer structures of the title molecule have been obtained from density functional theory (DFT) B3LYP method with 6-31G (d,p) as basis set calculations. The optimized geometrical parameters obtained by B3LYP/6-31G (d,p) method shows good agreement with experimental X-ray data. The polarizability and first order hyperpolarizabilty of the title molecule were calculated and interpreted. The intermolecular N–H•••O hydrogen bonds are discussed in dimer structure of the molecule. The vibrational wave numbers and their assignments were examined theoretically using the Gaussian 09 set of quantum chemistry codes. The predicted frontier molecular orbital energies at B3LYP/6-31G(d,p) method set show that charge transfer occurs within the molecule. The frontier molecular orbital calculations clearly show the inverse relationship of HOMO–LUMO gap with the total static hyperpolarizability. The results also show that 2-Chloro-N-(2-methylphenyl) benzamide 2 molecule may have nonlinear optical (NLO) comportment with non-zero values.

Keywords: DFT, HOMO, LUMO, NLO

Procedia PDF Downloads 339

Authors: Feng-jie Xie, Jian-hong Yan

Abstract:

Based on the complex network theory, we construct the air cargo network of the Belt and Road area, analyze its regional distribution and structural characteristics, measure the robustness of the network. The regional distribution results show that Southeast Asia and China have the most prominent development in the air cargo network of the Belt and Road area, Central Asia is the least developed. The structure characteristics found that the air cargo network has obvious small-world characteristics; the degree distribution has single-scale property; it shows a significant rich-club phenomenon simultaneously. The network robustness is measured by two attack strategies of degree and betweenness, but the betweenness of network nodes has a greater impact on network connectivity. And identified 24 key cities that have a large impact on the robustness of the network under the two attack strategies. Based on these results, recommendations are given to maintain the air cargo network connectivity in the Belt and Road area.

Keywords: air cargo, complex network, robustness, structure properties, The Belt and Road

Procedia PDF Downloads 196