Search results for: theoretical chemistry

Authors: Shaza Melies, Abeer Refky, Nihad Mansoor

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Multimodality involves the communication between verbal and visual components in various discourses. A painting represents a form of communication between the artist and the viewer in terms of colors, shades, objects, and the title. This paper aims to present how multimodality can be used to decode the verbal and visual dimensions a painting holds. For that purpose, this study uses Kress and van Leeuwen’s theoretical framework of visual grammar for the analysis of the multimodal semiotic resources of selected paintings of Salvador Dali. This study investigates the visual decoding of the selected paintings of Salvador Dali and analyzing their social and political meanings using Kress and van Leeuwen’s framework of visual grammar. The paper attempts to answer the following questions: 1. How far can multimodality decode the verbal and non-verbal meanings of surrealistic art? 2. How can Kress and van Leeuwen’s theoretical framework of visual grammar be applied to analyze Dali’s paintings? 3. To what extent is Kress and van Leeuwen’s theoretical framework of visual grammar apt to deliver political and social messages of Dali? The paper reached the following findings: the framework’s descriptive tools (representational, interactive, and compositional meanings) can be used to analyze the paintings’ title and their visual elements. Social and political messages were delivered by appropriate usage of color, gesture, vectors, modality, and the way social actors were represented.

Keywords: multimodal analysis, painting analysis, Salvador Dali, visual grammar

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Authors: Margaret Schmuhl, Michelle Cubellis

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Violence against women (VAW) is a widespread social problem affecting nearly two million women in the United States each year. Recently, feminist criminologists have sought to examine patriarchy as a guiding framework for understanding violence against women. Literature on VAW often examines measures of structural gender equality, often overlooking ideological patriarchy which is necessary for structural inequality to remain unchallenged. Additionally, empirical literature generally focuses on extreme forms of VAW, rape, and femicide, often neglecting more common types of violence. This literature, under the theoretical guidance of the Liberal, Radical, and Marxist feminist traditions, finds mixed support for the relationship of patriarchy and VAW. Explanations for these inconsistencies may include data availability, and the use of different operationalizations of structural patriarchy. Research is needed to examine fuller operationalizations of patriarchy in social institutions and to extend this theoretical framework to the criminal justice response to VAW (i.e., clearance rates). This study examines sexual violence clearance rates under the theoretical guidance of these feminist traditions using incident- and county-level data from National Incident Based Reporting System and other sources in multilevel modelling. The findings suggest mixed support for the feminist hypotheses and that patriarchy and gender equality differentially affect arrest clearance rates and clearance through exceptional means for sexual violence.

Keywords: clearance rates, gender equality, multilevel modelling, patriarchy, sexual victimization, violence against women

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Authors: Mohamed Ouzzane, Mahmoud Bady

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Due to energy and environment context, research is looking for the use of clean and energy efficient system in cooling industry. In this regard, the ejector represents one of the promising solutions. The thermal ejector is a passive component used for thermal compression in refrigeration and cooling systems, usually activated by heat either waste or solar. The present study introduces a theoretical analysis of the cooling system which uses a gas ejector thermal compression. A theoretical model is developed and applied for the design and simulation of the ejector, as well as the whole cooling system. Besides the conservation equations of mass, energy and momentum, the gas dynamic equations, state equations, isentropic relations as well as some appropriate assumptions are applied to simulate the flow and mixing in the ejector. This model coupled with the equations of the other components (condenser, evaporator, pump, and generator) is used to analyze profiles of pressure and velocity (Mach number), as well as evaluation of the cycle cooling capacity. A FORTRAN program is developed to carry out the investigation. Properties of refrigerant R134a are calculated using real gas equations. Among many parameters, it is thought that the generator pressure is the cornerstone in the cycle, and hence considered as the key parameter in this investigation. Results show that the generator pressure has a great effect on the ejector and on the whole cooling system. At high generator pressures, strong shock waves inside the ejector are created, which lead to significant condenser pressure at the ejector exit. Additionally, at higher generator pressures, the designed system can deliver cooling capacity for high condensing pressure (hot season).

Keywords: air cooling system, refrigeration, thermal ejector, thermal compression

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Authors: Umer Mukhtar

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Supply Chain Competitiveness is the capability of a supply chain to deliver value to the customer for the sake of competitive advantage. Service Performance and Quality intervene between supply chain actors including functions inside the firm in a significant way for the supply chain to achieve a competitive position in the market to gain competitive advantage. Supply Chain competitiveness is the current issue of interest because of supply chains’ competition for competitive advantage rather than firms’. A proposed theoretical model is developed by extracting and integrating different theories to pursue further inquiry based on case studies and survey design. It is also intended to develop a scale of service performance for functions of the focal firm that is a revolving center for a whole supply chain.

Keywords: supply chain competitiveness, service performance in supply chain, service quality in supply chain, competitive advantage by supply chain, networks and supply chain, customer value, value supply chain, value chain

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Authors: Anna Piasek, Anna Szymkiewicz, Gabriela Wiktor, Jolanta Pulit-Prociak, Marcin Banach

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Carbon dots (CDs) have great potential for application in many fields of science. They are characterized by fluorescent properties that can be manipulated. The nanomaterial has many advantages in addition to its unique properties. CDs may be obtained easily, and they undergo surface functionalization in a simple way. In addition, there is a wide range of raw materials that can be used for their synthesis. An interesting possibility is the use of numerous waste materials of natural origin. In the research presented here, the synthesis of CDs was carried out according to the principles of Green chemistry. Beet molasses was used as a natural raw material. It has a high sugar content. This makes it an excellent high-carbon precursor for obtaining CDs. To increase the fluorescence effect, we modified the surface of CDs with silver (Ag-CDs) nanoparticles. The process of obtaining CQD was based on the hydrothermal method by applying microwave radiation. Silver nanoparticles were formed via the chemical reduction method. The synthesis plans were performed on the Design of the Experimental method (DoE). Variable process parameters such as concentration of beet molasses, temperature and concentration of nanosilver were used in these syntheses. They affected the obtained properties and particle parameters. The Ag-CDs were analyzed by UV-vis spectroscopy. The fluorescence properties and selection of the appropriate excitation light wavelength were performed by spectrofluorimetry. Particle sizes were checked using the DLS method. The influence of the input parameters on the obtained results was also studied.

Keywords: fluorescence, modification, nanosilver, molasses, Green chemistry, carbon dots

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Authors: Nishant Rodrigues, Nicole Spanedda, Chilukuri K. Mohan, Arindam Chakraborty

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A crucial objective in quantum chemistry is the computation of the energy levels of chemical systems. This task requires electron-repulsion integrals as inputs, and the steep computational cost of evaluating these integrals poses a major numerical challenge in efficient implementation of quantum chemical software. This work presents a moment-based machine-learning approach for the efficient evaluation of electron-repulsion integrals. These integrals were approximated using linear combinations of a small number of moments. Machine learning algorithms were applied to estimate the coefficients in the linear combination. A random forest approach was used to identify promising features using a recursive feature elimination approach, which performed best for learning the sign of each coefficient but not the magnitude. A neural network with two hidden layers were then used to learn the coefficient magnitudes along with an iterative feature masking approach to perform input vector compression, identifying a small subset of orbitals whose coefficients are sufficient for the quantum state energy computation. Finally, a small ensemble of neural networks (with a median rule for decision fusion) was shown to improve results when compared to a single network.

Keywords: quantum energy calculations, atomic orbitals, electron-repulsion integrals, ensemble machine learning, random forests, neural networks, feature extraction

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Authors: Adetunji Abiola Olaoye

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The study examined the students’ self-concepts and mathematics achievement viz-a-viz the existing three theoretical models: Humanist self-concept (M1), Contemporary self-concept (M2) and Skills development self-concept (M3). As a qualitative research study, it comprised of one research question, which was transformed into hypothesis viz-a-viz the existing theoretical models. Sample to the study comprised of twelve public secondary schools from which twenty-five mathematics teachers, twelve counselling officers and one thousand students of Upper Basic II were selected based on intact class as school administrations and system did not allow for randomization. Two instruments namely 10 items ‘Achievement test in Mathematics’ (r1=0.81) and 10 items Student’s self-concept questionnaire (r2=0.75) were adapted, validated and used for the study. Data were analysed through descriptive, one way ANOVA, t-test and correlation statistics at 5% level of significance. Finding revealed mean and standard deviation of pre-achievement test scores of (51.322, 16.10), (54.461, 17.85) and (56.451, 18.22) for the Humanist Self-Concept, Contemporary Self-Concept and Skill Development Self-Concept respectively. Apart from that study showed that there was significant different in the academic performance of students along the existing models (F-cal>F-value, df = (2,997); P<0.05). Furthermore, study revealed students’ achievement in mathematics and self-concept questionnaire with the mean and standard deviation of (57.4, 11.35) and (81.6, 16.49) respectively. Result confirmed an affirmative relationship with the Contemporary Self-Concept model that expressed an individual subject and specific self-concept as the primary determinants of higher academic achievement in the subject as there is a statistical correlation between students’ self-concept and mathematics achievement viz-a-viz the existing three theoretical models of Contemporary (M2) with -Z_cal<-Z_val, df=998: P<0.05*. The implication of the study was discussed with recommendations and suggestion for further studies proffered.

Keywords: contemporary, humanists, self-concepts, skill development

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Authors: Xinyue Jiao, Yu-Ren Lin

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Argumentation is an essential aspect of scientific thinking which has been widely concerned in recent reform of science education. The purpose of the present studies was to explore the influences of two variables termed ‘the argumentation strategy’ and ‘the kind of science concept’ on student’s web-based argumentation. The first variable was divided into either monological (which refers to individual’s internal discourse and inner chain reasoning) or dialectical (which refers to dialogue interaction between/among people). The other one was also divided into either descriptive (i.e., macro-level concept, such as phenomenon can be observed and tested directly) or theoretical (i.e., micro-level concept which is abstract, and cannot be tested directly in nature). The present study applied the quasi-experimental design in which 138 7th grade students were invited and then assigned to either monological group (N=70) or dialectical group (N=68) randomly. An argumentation learning program called ‘the PWAL’ was developed to improve their scientific argumentation abilities, such as arguing from multiple perspectives and based on scientific evidence. There were two versions of PWAL created. For the individual version, students can propose argument only through knowledge recall and self-reflecting process. On the other hand, the students were allowed to construct arguments through peers’ communication in the collaborative version. The PWAL involved three descriptive science concept-based topics (unit 1, 3 and 5) and three theoretical concept-based topics (unit 2, 4 and 6). Three kinds of scaffoldings were embedded into the PWAL: a) argument template, which was used for constructing evidence-based argument; b) the model of the Toulmin’s TAP, which shows the structure and elements of a sound argument; c) the discussion block, which enabled the students to review what had been proposed during the argumentation. Both quantitative and qualitative data were collected and analyzed. An analytical framework for coding students’ arguments proposed in the PWAL was constructed. The results showed that the argumentation approach has a significant effect on argumentation only in theoretical topics (f(1, 136)=48.2, p < .001, η2=2.62). The post-hoc analysis showed the students in the collaborative group perform significantly better than the students in the individual group (mean difference=2.27). However, there is no significant difference between the two groups regarding their argumentation in descriptive topics. Secondly, the students made significant progress in the PWAL from the earlier descriptive or theoretical topic to the later one. The results enabled us to conclude that the PWAL was effective for students’ argumentation. And the students’ peers’ interaction was essential for students to argue scientifically especially for the theoretical topic. The follow-up qualitative analysis showed student tended to generate arguments through critical dialogue interactions in the theoretical topic which promoted them to use more critiques and to evaluate and co-construct each other’s arguments. More explanations regarding the students’ web-based argumentation and the suggestions for the development of web-based science learning were proposed in our discussions.

Keywords: argumentation, collaborative learning, scientific concepts, web-based learning

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Authors: Yasaman Azarmjoo

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Since ancient times, it has been said that mathematics is the mother of all sciences and the foundation of basic concepts in every field and profession. It would be great if, after learning this subject, we could enable students to create games and activities based on the same mathematical concepts. This article explores the design of various mathematical activities in the form of games, utilizing different mathematical topics such as algebra, equations, binary systems, and one-to-one correspondence. The theoretical significance of this article lies in uncovering alternative approaches to teaching and learning mathematics. By employing creative and interactive methods such as game design, it challenges the traditional perception of mathematics as a difficult and laborious subject. The theoretical significance of this article lies in demonstrating that mathematics can be made more accessible and enjoyable, which can result in heightened interest and engagement in the subject. In general, this article reveals another aspect of mathematics.

Keywords: playing with mathematics, algebra and equations, binary systems, one-to-one correspondence

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Authors: M. Zemouli, K. Amara, M. Elkeurti, Y. Benallou

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We present a theoretical study of the structural, elastic and thermodynamic properties of the zinc-blende AlBi for a wide temperature range. The simulation calculation is performed in the framework of the molecular dynamics method using the three-body Tersoff potential which reproduces provide, with reasonable accuracy, the lattice constants and elastic constants. Our results for the lattice constant, the bulk modulus and cohesive energy are in good agreement with other theoretical available works. Other thermodynamic properties such as the specific heat and the lattice thermal expansion can also be predicted. In addition, this method allows us to check its ability to predict the phase transition of this compound. In particular, the transition pressure to the rock-salt phase is calculated and the results are compared with other available works.

Keywords: aluminium compounds, molecular dynamics simulations, interatomic potential, thermodynamic properties, structural phase transition

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Authors: Min Wei

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The green hotel provides the products/services consistent with the full utilization of resources, protecting the ecological environment conducive to customers’ requirements and health. In order to better develop the green hospitality industry, this paper applies the game theory to analyze the intrinsic relationship and balanced interests among the stakeholders including government, hotels, and tourists during green hospitality development. Based on the hypothesis in game theory, this paper tries to construct a linkage mechanism in stakeholders, by which a theoretical basis for the interests’ balance can be realized. By using game theory and constructing a game model including tourists, hotels and government, this paper analyzes the relationship of the various stakeholders involved in the green hospitality development, and subsequently proposes the development model of green hospitality industry. On the one hand, this paper applies game theory to construct a green hotel development model and provides a theoretical basis for the interest balance of stakeholders based on theoretical perspective. On the other hand, the current development of green hospitality industry is still in initial phase, and the outcome of this research tries to guide tourists to form a green awareness and to establish the concept of green consumption for hotel development, so that green hotel products/services are provided. In addition, this paper provides a basis for decision making in the relevant government departments so that the interests of all stakeholders are promoted and cooperative game between stakeholders is established, for which the sustainable development of green hotels is achieved. The findings indicate that the process of achieving green hospitality industry development is to maximize the whole interests of stakeholders.

Keywords: green hospitality, game theory, stakeholders, development model

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Authors: J. Kundrák, I. Sztankovics, K. Gyáni

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In addition to the increase of the material removal rate or surface rate, or the improvement of the surface quality, which are the main aims of the development of manufacturing technology, a growing number of other manufacturing requirements have appeared in the machining of workpiece surfaces. Among these, it is becoming increasingly dominant to generate a surface topography in finishing operations which meet more closely the needs of operational requirements. These include the examination of the surface periodicity and/or ensuring that the twist structure values are within the limits (or even preventing its occurrence) in specified cases such as on the sealing surfaces of rotating shafts or on the inside working surfaces of needle roller bearings. In the view of the measurement, the twist has different parameters from surface roughness, which must be determined for the machining procedures. Therefore in this paper the alteration of the theoretical values of the parameters determining twist structure are studied as a function of the kinematic properties.

Keywords: kinematic parameters, rotational turning, surface topography, twist structure

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Authors: Song Zhiyong, Zhao Bo, Du Li, Wang Wei

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Aircraft structures generally have complex surface. Because of constantly switching postures of motion axis, five-axis CNC machine’s composite stiffness changes during CNC machining. It gives rise to different amplitude of vibration of processing system, which further leads to the different effects on surface waviness. In order to provide a solution for this problem, we take the “S” shape test specimen’s CNC machining for the object, through calculate the five axis CNC machine’s composite stiffness and establish vibration model, we analysis of the influence mechanism between vibration amplitude and surface waviness. Through carry out the surface quality measurement experiments, verify the validity and accuracy of the theoretical analysis. This paper’s research results provide a theoretical basis for surface waviness control.

Keywords: five axis CNC machine, “S” shape test specimen, composite stiffness, surface waviness

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Authors: Sung Ham, Chanho Song, Jiabin Wu

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Employees are commonly incentivized on both quantity and quality performance and much of the extant literature focuses on demonstrating that multitasking incentives lead to tradeoffs. Alternatively, we consider potential solutions to the tradeoff problem from both a theoretical and an experimental perspective. Across two field experiments from a call center, we find that tradeoffs can be mitigated when incentives are jointly enhanced across tasks, where previous research has suggested that incentives be reduced instead of enhanced. In addition, we also propose and test, in a laboratory setting, the implications of revising the metric used to assess quality. Our results indicate that metrics can be adjusted to align quality and quantity more efficiently. Thus, this alignment has the potential to thwart the classic tradeoff problem. Finally, we validate our findings with an economic experiment that verifies that effort is largely consistent with our theoretical predictions.

Keywords: incentives, multitasking, field experiment, experimental economics

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Authors: Sashank Nyapati, Laura Lorente-Prieto, Maria Peiro

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The general objective of this study is to analyse the mediating role of meaningfulness in the relationships between job autonomy and job satisfaction and supportive organizational climate and job satisfaction. Theories such as the Job Characteristics Model, Conservation of Resources theory, as well as the Job Demands-Resources theory were used as theoretical framework. Data was obtained from the 5th European Working Conditions Survey (EWCS), and sample was composed of 1005 and 1000 workers from Spain and Portugal respectively. The analysis was conducted using the SOBEL Macro for SPSS (A multiple regression mediation model) developed by Preacher and Hayes in 2003. Results indicated that Meaningfulness partially mediates both the Job Autonomy-Job Satisfaction as well as the Supportive Organizational Climate-Job Satisfaction relationships. However, the percentages are large enough to draw substantial conclusions, especially that Job Meaningfulness plays an essential – if indirect – role in the amount of Satisfaction that one experiences at work. Some theoretical and practical implications are discussed.

Keywords: meaningfulness, job autonomy, supportive organizational climate, job satisfaction

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Authors: Ni̇sa Yeni̇kalayci, Türkan Aybi̇ke Akarca

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The ability of correlation the number and space relations, one of the basic scientific process skills, is being used in the transformation of a two-dimensional object into a three-dimensional image or in the expression of symmetry axes of the object. With this research, it is aimed to determine the ability of science students to establish number and space relations. The research was carried out with a total of 90 students studying in the first semester of the Science Education program of a state university located in the Turkey’s Black Sea Region in the fall semester of 2017-2018 academic year. An ‘Integrative Perception Test (IPT)’ was designed by the researchers to collect the data. Within the scope of IPT, the courses and workbooks specific to the field of science were scanned and the ones without symmetrical structure from the visual items belonging to the ‘Physics - Chemistry – Biology’ sub-fields were selected and listed. During the application, it was expected that students would imagine and draw images of the missing half of the visual items that were given incomplete in the first place. The data obtained from the test in which there are 30 images or pictures in total (f Physics = 10, f Chemistry = 10, f Biology = 10) were analyzed descriptively based on the drawings created by the students as ‘complete (2 points), incomplete/wrong (1 point), empty (0 point)’. For the teaching of new concepts in small aged groups, images or pictures showing symmetrical structures and similar applications can also be used.

Keywords: integrative perception, number and space relations, science education, scientific process skills

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Authors: I. Pina, M. Painho

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Increased knowledge about the nature of place and the conditions under which space becomes place is a key factor for better urban planning and place-making. Although there is a broad consensus on the relevance of this knowledge, difficulties remain in relating the theoretical framework about place and urban management. Issues related to representation of places are among the greatest obstacles to overcome this gap. With this critical discussion, based on literature review, we intended to explore, in a common framework for geographical analysis, the potential of stories to spell out place meanings, bringing together qualitative text analysis and text mining in order to capture and represent the singularity contained in each person's life history, and the patterns of social processes that shape places. The development of this reasoning is based on the extensive geographical thought about place, and in the theoretical advances in the field of Geographic Information Science (GISc).

Keywords: discourse analysis, geographic information science place, place-making, stories

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Authors: Sarah Isabelle S. Torres

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This study evaluated the curriculum and implementation of the Special Program in Journalism (SPJ). By conducting surveys, focus group discussions, and interviews and by analyzing the school publication of five national high schools, the researcher found out that SPJ is ineffective in instilling media literacy to the students. Media Literacy will help the students understand how media operates, thus, they will be able to produce outputs that are socially relevant, critical, and in-depth. For one, the curriculum includes lessons and activities that are mostly technical in nature. There are no theoretical topics such as ethics, history of the press, or media ownership. Second, most of the SPJ teachers have little background on Journalism and they are not trained enough to teach the program effectively. Third, most of the students are not really inclined in Journalism and do not see themselves as media practitioners in the future. Lastly, the Department of Education’s budget for the program is far from what the curriculum needs. All of these lead to the low Media Literacy levels of the students. SPJ, therefore, has to be reevaluated and amended. In conclusion, Media Literacy should be added in the curriculum so the students will not only be equipped with technical skills but with theoretical knowledge, as well.

Keywords: education, journalism, media, media literacy

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Authors: N. Smaoui, B. Chentouf

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The boundary stabilization problem of the rotating disk-beam system is a topic of interest in research studies. This system involves a flexible beam attached to the center of a disk, and the control and stabilization of this system have been extensively studied. This research focuses on the case where the center of mass is fixed in an inertial frame, and the rotation of the center is non-uniform. The system is represented by a set of nonlinear coupled partial differential equations and ordinary differential equations. The boundary stabilization problem of this system via a delayed boundary control is considered. We assume that the boundary control is either of a force type control or a moment type control and is subject to the presence of a constant time-delay. The aim of this research is threefold: First, we demonstrate that the rotating disk-beam system is well-posed in an appropriate functional space. Then, we establish the exponential stability property of the system. Finally, we provide numerical simulations that illustrate the theoretical findings. The research utilizes the semigroup theory to establish the well-posedness of the system. The resolvent method is then employed to prove the exponential stability property. Finally, the finite element method is used to demonstrate the theoretical results through numerical simulations. The research findings indicate that the rotating disk-beam system can be stabilized using a boundary control with a time delay. The proof of stability is based on the resolvent method and a variation of constants formula. The numerical simulations further illustrate the theoretical results. The findings have potential implications for the design and implementation of control strategies in similar systems. In conclusion, this research demonstrates that the rotating disk-beam system can be stabilized using a boundary control with time delay. The well-posedness and exponential stability properties are established through theoretical analysis, and these findings are further supported by numerical simulations. The research contributes to the understanding and practical application of control strategies for flexible structures, providing insights into the stability of rotating disk-beam systems.

Keywords: rotating disk-beam, delayed force control, delayed moment control, torque control, exponential stability

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Authors: Yuri Katz, Kun Liu, Arunram Atmacharan

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Due to illiquidity, mispricing on Credit Markets is inevitable. This creates huge challenges to banks and investors as they seek to find new ways of risk valuation and portfolio management in a post-credit crisis world. Here, we analyze the difference in behavior of the spread-to-maturity in investment and high-yield categories of US corporate bonds between 2014 and 2023. Deviation from the theoretical dependency of this measure in the universe under study allows to identify multiple cases of mispriced credit risk. Remarkably, we observe mispriced bonds in both categories of credit ratings. This identification is supported by the application of the state-of-the-art machine learning model in more than 90% of cases. Noticeably, the ML-driven model-based forecasting of a category of bond’s credit ratings demonstrate an excellent out-of-sample accuracy (AUC = 98%). We believe that these results can augment conventional valuations of credit portfolios.

Keywords: credit risk, credit ratings, bond pricing, spread-to-maturity, machine learning

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Authors: Fatemeh Safdari, Amirnaser Shamkhali, Gholamabbas Parsafar

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Carbon nanostructures are of great importance in academic research and industry, which can be mentioned to chemical sensors, catalytic processes, pharmaceutical and environmental issues. Common point in all of these applications is the occurrence of adsorption of molecules on these structures. Important carbon nanostructures in this case are mainly nanotubes and graphene. To modify pure graphene, recently, many experimental and theoretical studies have carried out to investigate of metal adsorption on graphene. In this work, the adsorption of CO molecules on pure graphene and on metal adatom on graphene surface has been simulated based on density functional theory (DFT). All calculations were performed by PBE functional and Troullier-Martins pseudopotentials. Density of states (DOS) for graphene-CO, graphen and CO around the Fermi energy has been moved and very small mixing occured which implies the physisorption of CO on the bare graphen surface. While, the results have showed that CO adsorption on transition-metal adatom on graphene surface is chemisorption.

Keywords: adsorption, density functional theory, graphene, metal adatom

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Authors: Charline Monnier, Rudolf Andrys, Irene Castellino, Lucie Zemanova

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Due to their inherent sustainability and compatibility with green chemistry principles, enzymes are attracting increasing attention for various applications like bioremediation or biocatalysis. These natural catalysts boast remarkable substrate specificity and operate under mild biological conditions. However, their intrinsic limitations, such as instability at high temperatures or in organic solvents, impede their wider applicability. Enzyme immobilization on supportive matrices emerges as a promising strategy to address these challenges. This approach not only facilitates enzyme reusability but also offers the potential to modulate their stability, activity, and selectivity. The present study investigates the immobilization and application of two distinct groups of hydrolases on supportive matrices: PETases, naturally capable of PolyEthylene Terephthalate (PET) degradation, and cholinesterases (ChEs), key enzymes in neurotransmitter regulation. All tested enzymes will be immobilized on porous and non-porous particles using both covalent and non-covalent methods. Additionally, the stability of PETases and cholinesterases will be explored, followed by exposure to denaturing conditions to assess their resilience under harsh conditions. Furthermore, due to the exceptional catalytic efficiency and selectivity, their biocatalytic efficiency will be tested using xenobiotic substrates, aiming to establish them as replacements for conventional chemical catalysts in environmentally friendly processes. By exploiting the power of enzyme immobilization, this research strives to unlock the full potential of these biocatalysts for sustainable and efficient technological advancements.

Keywords: biocatalysis, bioremediation, enzyme efficiency, enzyme immobilization, green chemistry

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Authors: Mahasen M. Abdel Mageed, H. S. Zaghloul

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Annihilations, phase shifts, scattering lengths, and elastic cross sections of low energy positrons scattering from magnesium atoms were studied using the least-squares variational method (LSVM). The possibility of positron binding to the magnesium atoms is investigated. A trial wavefunction is suggested to represent e+-Mg elastic scattering and scattering parameters were derived to estimate the binding energy and annihilation rates. The trial function is taken to depend on several adjustable parameters and is improved iteratively by increasing the number of terms. The present results have the same behavior as reported semi-empirical, theoretical, and experimental results. Especially, the estimated positive scattering length supports the possibility of positron-magnesium bound state system that was confirmed in previous experimental and theoretical work.

Keywords: bound wavefunction, positron annihilation, scattering phase shift, scattering length

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Authors: Igor Medved, Anton Trnik, Libor Vozar

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Phase-change materials (PCMs) are of great interest in the applications where a temperature level needs to be maintained and/or where there is demand for thermal energy storage. Examples are storage of solar energy, cold, and space heating/cooling of buildings. During a phase change, the enthalpy vs. temperature plot of PCMs shows a jump and there is a distinct peak in the heat capacity plot. We present a theoretical description from which these jumps and peaks can be obtained. We apply our theoretical results to fit experimental data with very good accuracy for selected materials and changes between two phases. The development is based on the observation that PCMs are polycrystalline; i.e., composed of many single-crystalline grains. The enthalpy and heat capacity are thus interpreted as averages of the contributions from the individual grains. We also show how to determine the baseline and excess part of the heat capacity and thus the latent heat corresponding to the phase change.

Keywords: averaging, enthalpy jump, heat capacity peak, phase change

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Authors: Parth Patel, Ying Zhu

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Distributed systems have become ubiquitous, and they continue their growth through a range of services. With advances in resource virtualization technology such as Virtual Machines (VM) and software containers, developers no longer require high-end servers to test and develop distributed software. Even in commercial production, virtualization has streamlined the process of rapid deployment and service management. This paper introduces a distributed systems testbed that utilizes virtualization to enable distributed systems development on commodity computers. The testbed can be used to develop new services, implement theoretical distributed systems concepts for understanding, and experiment with virtual network topologies. We show its versatility through two case studies that utilize the testbed for implementing a theoretical algorithm and developing our own methodology to find high-risk edges. The results of using the testbed for these use cases have proven the effectiveness and versatility of this testbed across a range of scenarios.

Keywords: distributed systems, experimental testbed, peer-to-peer networks, virtual container technology

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Authors: Sundaram Arulmozhiraja, Kanade Shimizu, Yuta Yamamoto, Satoshi Ichikawa, Maenaka Katsumi, Hiroaki Tokiwa

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Drug discovery is shifting from small molecule based drugs targeting local active site to middle molecules (MM) targeting large, flat, and groove-shaped binding sites, for example, protein-protein interface because at least half of all targets assumed to be involved in human disease have been classified as “difficult to drug” with traditional small molecules. Hence, MMs such as peptides, natural products, glycans, nucleic acids with various high potent bioactivities become important targets for drug discovery programs in the recent years as they could be used for ‘undruggable” intracellular targets. Cell membrane permeability is one of the key properties of pharmacodynamically active MM drug compounds and so evaluating this property for the potential MMs is crucial. Computational prediction for cell membrane permeability of molecules is very challenging; however, recent advancement in the molecular dynamics simulations help to solve this issue partially. It is expected that MMs with high membrane permeability will enable drug discovery research to expand its borders towards intracellular targets. Further to understand the chemistry behind the permeability of MMs, it is necessary to investigate their conformational changes during the permeation through membrane and for that their interactions with the membrane field should be studied reliably because these interactions involve various non-bonding interactions such as hydrogen bonding, -stacking, charge-transfer, polarization dispersion, and non-classical weak hydrogen bonding. Therefore, parameters-based classical mechanics calculations are hardly sufficient to investigate these interactions rather, quantum mechanical (QM) calculations are essential. Fragment molecular orbital (FMO) method could be used for such purpose as it performs ab initio QM calculations by dividing the system into fragments. The present work is aimed to study the cell permeability of middle molecules using molecular dynamics simulations and FMO-QM calculations. For this purpose, a natural compound syringolin and its analogues were considered in this study. Molecular simulations were performed using NAMD and Gromacs programs with CHARMM force field. FMO calculations were performed using the PAICS program at the correlated Resolution-of-Identity second-order Moller Plesset (RI-MP2) level with the cc-pVDZ basis set. The simulations clearly show that while syringolin could not permeate the membrane, its selected analogues go through the medium in nano second scale. These correlates well with the existing experimental evidences that these syringolin analogues are membrane-permeable compounds. Further analyses indicate that intramolecular -stacking interactions in the syringolin analogues influenced their permeability positively. These intramolecular interactions reduce the polarity of these analogues so that they could permeate the lipophilic cell membrane. Conclusively, the cell membrane permeability of various middle molecules with potent bioactivities is efficiently studied using molecular dynamics simulations. Insight of this behavior is thoroughly investigated using FMO-QM calculations. Results obtained in the present study indicate that non-bonding intramolecular interactions such as hydrogen-bonding and -stacking along with the conformational flexibility of MMs are essential for amicable membrane permeation. These results are interesting and are nice example for this theoretical calculation approach that could be used to study the permeability of other middle molecules. This work was supported by Japan Agency for Medical Research and Development (AMED) under Grant Number 18ae0101047.

Keywords: fragment molecular orbital theory, membrane permeability, middle molecules, molecular dynamics simulation

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Authors: Sasiphan Nitayaprapha

Abstract:

A commercially-supported social network has become an emerging channel for an organization to communicate with and provide services to customers. The success of the commercially-supported social network depends on the ability of the organization to keep the customers in participating in the network. Drawing from the theories of information adoption, information systems continuance, and web usability, the author develops a model to explore how a commercially-supported social network can encourage customers to continue participating and using the information in the network. The theoretical model will be proved through an online survey of customers using the commercially-supported social networking sites of several high technology companies operating in the same sector. The result will be compared with previous studies to learn about the explanatory power of the research model, and to identify the main factors determining users’ intention to continue using a commercially-supported social network. Theoretical and practical implications, and limitations are discussed.

Keywords: social network, information adoption, information systems continuance, web usability, user satisfaction

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Authors: Sohail Ahmed, Ke Xing

Abstract:

This research theoretically explored the evolution mechanism of enterprise technological innovation capability system (ETICS) from the perspective of complex adaptive systems (CAS). This research proposed an analytical framework for ETICS, its concepts, and theory by integrating CAS methodology into the management of the technological innovation capability of enterprises and discusses how to use the principles of complexity to analyze the composition, evolution, and realization of the technological innovation capabilities in complex dynamic environments. This paper introduces the concept and interaction of multi-agent, the theoretical background of CAS, and summarizes the sources of technological innovation, the elements of each subject, and the main clusters of adaptive interactions and innovation activities. The concept of multi-agents is applied through the linkages of enterprises, research institutions, and government agencies with the leading enterprises in industrial settings. The study was exploratory and based on CAS theory. Theoretical model is built by considering technological and innovation literature from foundational to state of the art projects of technological enterprises. On this basis, the theoretical model is developed to measure the evolution mechanism of the enterprise's technological innovation capability system. This paper concludes that the main characteristics for evolution in technological systems are based on the enterprise’s research and development personnel, investments in technological processes, and innovation resources are responsible for the evolution of enterprise technological innovation performance. The research specifically enriched the application process of technological innovation in institutional networks related to enterprises.

Keywords: complex adaptive system, echo model, enterprise technological innovation capability system, research institutions, multi-agents

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Authors: S. N. Derrar, M. Sekkal-Rahal

Abstract:

The Nonlinear optics (NLO) technique is widely used in the field of biological imaging. In fact, grafting biological entities with a high NLO response on tissues and cells enhances the NLO responses of these latter, and ameliorates, consequently, their biological imaging quality. In this optics, we carried out a theoretical study, in the aim of analyzing the peptide bonds created between alanine amino acid and both unnatural amino acids: L-Dopa and Azatryptophan, respectively. Ramachandran plots have been performed for these systems, and their structural parameters have been analyzed. The NLO responses of these peptides have been reported by calculating the first hyperpolarizability values of all the minima found on the plots. The use of such unnatural amino acids as endogenous probing molecules has been investigated through this study. The Density Functional Theory (DFT) has been used for structural properties, while the Second-order Møller-Plesset Perturbation Theory (MP2) has been employed for the NLO calculations.

Keywords: biological imaging, hyperpolarizability, nonlinear optics, probing molecule

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Authors: Dler Abdullah Ahmed, Zozan Ahmed Mohammed

Abstract:

This study looked into contact surface temperature during a pin-on-disk test. Friction and wear between sliding surfaces raised the temperature differential between the contact surface and ambient temperatures Tdiff. Tdiff was significantly influenced by wear test variables. Tdiff rose with the increase of sliding speed and applied load while dropped with the increase in ambient temperature. The highest Tdiff was 289°C during the tests at room temperature and 2.5 m/s sliding speed, while the minimum was only 24 °C during the tests at 400°C and 0.5 m/s. However, the maximum contact temperature Tmax was found during tests conducted at high ambient temperatures. The Tmax was estimated based on the theoretical equation. The comparison of experimental and theoretical Tmax data revealed good agreement.

Keywords: pin on disk test, contact temperature, wear, sliding surface, friction, ambient temperature

Procedia PDF Downloads 25