Search results for: virtual atoms

Authors: Premjit K. Sanjram, Gagan Jakhotiya, Apoorv Goyal, Shanu Shukla

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In psychological research, laboratory experiments often face the trade-off issue between experimental control and mundane realism. With the advent of Immersive Virtual Environment Technology (IVET), this issue seems to be at bay. However there is a growing challenge within the IVET itself to design and develop system or software that captures the psychological phenomenon of everyday lives. One such phenomena that is of growing interest is ‘media-multitasking’ To aid laboratory researches in media-multitasking this paper introduces Query Task Modulator (QTM), a computerized experimentation system to study media-multitasking behavior in a controlled laboratory environment. The system provides a computerized platform in conducting an experiment for experimenters to study media-multitasking in which participants will be involved in a query task. The system has Instant Messaging, E-mail, and Voice Call features. The answers to queries are provided on the left hand side information panel where participants have to search for it and feed the information in the respective communication media blocks as fast as possible. On the whole the system will collect multitasking behavioral data. To analyze performance there is a separate output table that records the reaction times and responses of the participants individually. Information panel and all the media blocks will appear on a single window in order to ensure multi-modality feature in media-multitasking and equal emphasis on all the tasks (thus avoiding prioritization to a particular task). The paper discusses the development of QTM in the light of current techniques of studying media-multitasking.

Keywords: experimentation system, human performance, media-multitasking, query-task

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Authors: Mary Rose Everan, Michael McCann, Gary Cullen

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International travel journeys, by their nature, incorporate elements provided by multiple service providers such as airlines, rail carriers, airports, and ground handlers. Data needs to be stored by and exchanged between these parties in the process of managing the journey. The fragmented nature of this shared management of mutual clients is a limiting factor in the development of a seamless, hassle-free, end-to-end travel experience. Traditional interlining agreements attempt to facilitate many separate aspects of co-operation between service providers, typically between airlines and, to some extent, intermodal travel operators, including schedules, fares, ticketing, through check-in, and baggage handling. These arrangements rely on pre-agreement. The development of Virtual Interlining - that is, interlining facilitated by a third party (often but not always an airport) without formal pre-agreement by the airlines or rail carriers - demonstrates an underlying demand for a better quality end-to-end travel experience. Blockchain solutions are being explored in a number of industries and offer, at first sight, an immutable, single source of truth for this data, avoiding data conflicts and misinterpretation. Combined with Smart Contracts, they seemingly offer a more robust and dynamic platform for multi-stakeholder ventures, and even perhaps the ability to join and leave consortia dynamically. Applying blockchain to the intermodal interlining space – termed Blocklining in this paper - is complex and multi-faceted because of the many aspects of cooperation outlined above. To explore its potential, this paper concentrates on one particular dimension, that of through baggage interlining.

Keywords: aviation, baggage, blocklining, intermodal, interlining

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Authors: Robin Singh, Mayank Nautiyal, Priyank Jain, Vatasta Koul, Vaibhav Sharma

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The curiosity to investigate the space and its mysteries was dependably the main impetus of human interest, as the particle of livings exists from the "debut de l'Univers" (beginning of the Universe) typified with its few other living things. The sharp drive to uncover the secrets of stars and their unusual deportment was dependably an ignitor of stars investigation. As humankind lives in civilizations and states, stars likewise live in provinces named ‘clusters’. Clusters are separates into 2 composes i.e. open clusters and globular clusters. An open cluster is a gathering of thousand stars that were moulded from a comparable goliath sub-nuclear cloud and for the most part; contain Propulsion I (extremely metal-rich) and Propulsion II (mild metal-rich), where globular clusters are around gathering of more than thirty thousand stars that circles a galactic focus and basically contain Propulsion III (to a great degree metal-poor) stars. Futurology of this paper lies in the spectroscopic investigation of globular clusters like M92 and NGC419 and open clusters like M34 and IC2391 in different color bands by using software like VIREO virtual observatory, Aladin, CMUNIWIN, and MS-Excel. Assessing the outcome Hertzsprung-Russel (HR) diagram with exemplary cosmological models like Einstein model, De Sitter and Planck survey demonstrate for a superior age estimation of respective clusters. Colour-Magnitude Diagram of these clusters was obtained by photometric analysis in g and r bands which further transformed into BV bands which will unravel the idea of stars exhibit in the individual clusters.

Keywords: color magnitude diagram, globular clusters, open clusters, Einstein model

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Authors: Á. L. Bendes

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By the end of the second decade of the 21st century, artificial intelligence (AI) has become an unavoidable part of everyday life and has necessarily aroused the interest of researchers in almost every field of science. This is no different in the case of jurisprudence, whose main task is not only to create its own theoretical paradigm related to AI. Perhaps the biggest impact on digital crime is artificial intelligence. In addition, the need to create legal frameworks suitable for the future application of the law has a similar importance. The prognosis according to which AI can reshape the practical application of law and, ultimately, the entire legal life is also of considerable importance. In the past, criminal law was basically created to sanction the criminal acts of a person, so the application of its concepts with original content to AI-related violations is not expected to be sufficient in the future. Taking this into account, it is necessary to rethink the basic elements of criminal law, such as the act and factuality, but also, in connection with criminality barriers and criminal sanctions, several new aspects have appeared that challenge both the criminal law researcher and the legislator. It is recommended to continuously monitor technological changes in the field of criminal law as well since it will be timely to re-create both the legal and scientific frameworks to correctly assess the events related to them, which may require a criminal law response. Artificial intelligence has completely reformed the world of digital crime. New crimes have appeared, which the legal systems of many countries do not or do not adequately regulate. It is considered important to investigate and sanction these digital crimes. The primary goal is prevention, for which we need a comprehensive picture of the intertwining of artificial intelligence and digital crimes. The goal is to explore these problems, present them, and create comprehensive proposals that support legal certainty.

Keywords: artificial intelligence, chat forums, defamation, international criminal cooperation, social networking, virtual sites

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Authors: Hashim Chunpir

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Support processes play an important role to facilitate researchers (users) to accomplish their research activities with the help of cyber-infrastructure(s). However, the current user-support process in cyber-infrastructure needs a feasible tool to support users. This tool must enable the users of a cyber-infrastructure to communicate efficiently with the staffs of a cyber-infrastructure in order to get technical and scientific assistance, whilst saving resources at the same time. This research paper narrates the real story of employing various forms of tools to support the user and staff communication. In addition, this paper projects the lessons learned from an exploration of the help-desk tools in the current state of user support process in Earth System Grid Federation (ESGF) from support staffs’ perspective. ESGF is a climate cyber-infrastructure that facilitates Earth System Modeling (ESM) and is taken as a case study in this paper. Finally, this study proposes a need for a tool, a framework or a platform that not only improves the user support process to address support servicing needs of end-users of e-Science infrastructures but also eases the life of staffs in providing assistance to the users. With the help of such a tool; the collaboration between users and the staffs of cyber-infrastructures is made easier. Consequently, the research activities of the users of e-Science infrastructure will thrive as the scientific and technical support will be available to users. Finally, this results into painless and productive e-Research.

Keywords: e-Science User Services, e-Research in Earth Sciences, Information Technology Services Management (ITSM), user support process, service desk, management of support activities, help desk tools, application of social media

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Authors: Sushil Kumar Singh, Ashok Kumar, Ankit Ganeshpurkar, Ravi Singh, Devendra Kumar

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In spectrum of neurodegenerative diseases, Alzheimer’s disease (AD) is characterized by the presence of amyloid β plaques and neurofibrillary tangles in the brain. It results in cognitive and memory impairment due to loss of cholinergic neurons, which is considered to be one of the contributing factors. Donepezil, an acetylcholinesterase (AChE) inhibitor which also inhibits butyrylcholinesterase (BuChE) and improves the memory and brain’s cognitive functions, is the most successful and prescribed drug to treat the symptoms of AD. The present work is based on designing of the selective BuChE inhibitors using computational techniques. In this work, machine learning models were trained using classification algorithms followed by screening of diverse chemical library of compounds. The various molecular modelling and simulation techniques were used to obtain the virtual hits. The amide derivatives of 4-(phenylsulfonamido) benzoic acid were synthesized and characterized using 1H & 13C NMR, FTIR and mass spectrometry. The enzyme inhibition assays were performed on equine plasma BuChE and electric eel’s AChE by method developed by Ellman et al. Compounds 31, 34, 37, 42, 49, 52 and 54 were found to be active against equine BuChE. N-(2-chlorophenyl)-4-(phenylsulfonamido)benzamide and N-(2-bromophenyl)-4-(phenylsulfonamido)benzamide (compounds 34 and 37) displayed IC50 of 61.32 ± 7.21 and 42.64 ± 2.17 nM against equine plasma BuChE. Ortho-substituted derivatives were more active against BuChE. Further, the ortho-halogen and ortho-alkyl substituted derivatives were found to be most active among all with minimal AChE inhibition. The compounds were selective toward BuChE.

Keywords: Alzheimer disease, butyrylcholinesterase, machine learning, sulfonamides

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Authors: Deyu Zhou, Xiao Xue, Lizhen Cui

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With the increasing collaboration among various services and the growing complexity of user demands, there are more and more factors affecting the stable development of the cloud manufacturing service economic system (CMSE). This poses new challenges to the evolution analysis of the CMSE. Many researchers have modeled and analyzed the evolution process of CMSE from the perspectives of individual learning and internal factors influencing the system, but without considering other important characteristics of the system's individuals (such as heterogeneity, bounded rationality, etc.) and the impact of external environmental factors. Therefore, this paper proposes an integrated artificial social model for the cloud manufacturing service economic system, which considers both the characteristics of the system's individuals and the internal and external influencing factors of the system. The model consists of three parts: the Agent model, environment model, and rules model (Agent-Environment-Rules, AER): (1) the Agent model considers important features of the individuals, such as heterogeneity and bounded rationality, based on the adaptive behavior mechanisms of perception, action, and decision-making; (2) the environment model describes the activity space of the individuals (real or virtual environment); (3) the rules model, as the driving force of system evolution, describes the mechanism of the entire system's operation and evolution. Finally, this paper verifies the effectiveness of the AER model through computational and experimental results.

Keywords: cloud manufacturing service economic system (CMSE), AER model, artificial social modeling, integrated framework, computing experiment, agent-based modeling, social networks

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Authors: Lishuang Ma

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Charge transfer (CT) complex, also known as Electron donor-acceptor (EDA) complex, has received attentions increasingly in the field of synthetic chemistry community, due to the CT complex can absorb the visible light through the intermolecular charge transfer excited states, various of catalyst-free photochemical transformations under mild visible-light conditions. However, a number of fundamental questions are still ambiguous, such as the origin of visible light absorption, the photochemical and photophysical properties of the CT complex, as well as the detailed mechanism of the radical coupling pathways mediated by CT complex. Since these are critical factors for target-specific design and synthesis of more new-type CT complexes. To this end, theoretical investigations were performed in our group to answer these questions based on multiconfigurational perturbation theory. The photo-induced fluoroalkylation reactions are mediated by CT complexes, which are formed by the association of an acceptor of perfluoroalkyl halides RF−X (X = Br, I) and a suitable donor molecule such as β-naphtholate anion, were chosen as a paradigm example in this work. First, spectrum simulations were carried out by both CASPT2//CASSCF/PCM and TD-DFT/PCM methods. The computational results showed that the broadening spectra in visible light range (360-550nm) of the CT complexes originate from the 1(σπ*) excitation, accompanied by an intermolecular electron transfer, which was also found closely related to the aggregate states of the donor and acceptor. Moreover, from charge translocation analysis, the CT complex that showed larger charge transfer in the round state would exhibit smaller charge transfer in excited stated of 1(σπ*), causing blue shift relatively. Then, the excited-state potential energy surface (PES) was calculated at CASPT2//CASSCF(12,10)/ PCM level of theory to explore the photophysical properties of the CT complexes. The photo-induced C-X (X=I, Br) bond cleavage was found to occur in the triplet state, which is accessible through a fast intersystem crossing (ISC) process that is controlled by the strong spin-orbit coupling resulting from the heavy iodine and bromine atoms. Importantly, this rapid fragmentation process can compete and suppress the backward electron transfer (BET) event, facilitating the subsequent effective photochemical transformations. Finally, the reaction pathways of the radical coupling were also inspected, which showed that the radical chain propagation pathway could easy to accomplish with a small energy barrier no more than 3.0 kcal/mol, which is the key factor that promote the efficiency of the photochemical reactions induced by CT complexes. In conclusion, theoretical investigations were performed to explore the photophysical and photochemical properties of the CT complexes, as well as the mechanism of radical coupling reactions mediated by CT complex. The computational results and findings in this work can provide some critical insights into mechanism-based design for more new-type EDA complexes

Keywords: charge transfer complex, electron transfer, multiconfigurational perturbation theory, radical coupling

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Authors: Vartan Ahrens Kayayan, Mattias Gustafsson, Erik Dotzauer

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The European Union is introducing the positive energy district concept, which has the goal to reduce overall carbon dioxide emissions. Other studies have already mapped the make-up of such districts, and reviewed their definitions and where they are positioned. The Swedish energy system is unique compared to others in Europe, due to the implementation of low-carbon electricity and heat energy sources and high uptake of district heating. The goal for this paper is to start the discussion about how the concept of positive energy districts can best be applied to the Swedish context and meet their mitigation goals. To explore how these differences impact the formation of positive energy districts, two cases were analyzed for their methods and how these integrate into the Swedish energy system: a district in Uppsala with a focus on energy and another in Helsingborg with a focus on climate. The case in Uppsala uses primary energy calculations which can be critisied but take a virtual border that allows for its surrounding system to be considered. The district in Helsingborg has a complex methodology for considering the life cycle emissions of the neighborhood. It is successful in considering the energy balance on a monthly basis, but it can be problematized in terms of creating sub-optimized systems due to setting tight geographical constraints. The discussion of shaping the definitions and methodologies for positive energy districts is taking place in Europe and Sweden. We identify three pitfalls that must be avoided so that positive energy districts meet their mitigation goals in the Swedish context. The goal of pushing out fossil fuels is not relevant in the current energy system, the mismatch between summer electricity production and winter energy demands should be addressed, and further implementations should consider collaboration with the established district heating grid.

Keywords: positive energy districts, energy system, renewable energy, European Union

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Authors: Suvarna Kumar Gogula, Sandhya Devi Gogula, P. Chanakya

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Augmented reality is defined as the collection of the digital (or) computer generated information like images, audio, video, 3d models, etc. and overlay them over the real time environment. Augmented reality can be thought as a blend between completely synthetic and completely real. Augmented reality provides scope in a wide range of industries like manufacturing, retail, gaming, advertisement, tourism, etc. and brings out new dimensions in the modern digital world. As it overlays the content, it makes the users enhance the knowledge by providing the content blended with real world. In this application, we integrated augmented reality with data analytics and integrated with cloud so the virtual content will be generated on the basis of the data present in the database and we used marker based augmented reality where every marker will be stored in the database with corresponding unique ID. This application can be used in wide range of industries for different business processes, but in this paper, we mainly focus on the marketing industry which helps the customer in gaining the knowledge about the products in the market which mainly focus on their prices, customer feedback, quality, and other benefits. This application also focuses on providing better market strategy information for marketing managers who obtain the data about the stocks, sales, customer response about the product, etc. In this paper, we also included the reports from the feedback got from different people after the demonstration, and finally, we presented the future scope of Augmented Reality in different business processes by integrating with new technologies like cloud, big data, artificial intelligence, etc.

Keywords: augmented reality, data analytics, catch room, marketing and sales

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Authors: M. K. Wijayarathna, S. M. Buddika Harshanath

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Monitoring student engagement has become a crucial part of the educational process and a reliable indicator of the capacity to retain information. As online learning classrooms are now more common these days, students' attention levels have become increasingly important, making it more difficult to check each student's concentration level in an online classroom setting. To profile student attention to various gradients of engagement, a study is a plan to conduct using machine learning models. Using a convolutional neural network, the findings and confidence score of the high accuracy model are obtained. In this research, convolutional neural networks are using to help discover essential emotions that are critical in defining various levels of participation. Students' attention levels were shown to be influenced by emotions such as calm, enjoyment, surprise, and fear. An improved virtual learning system was created as a result of these data, which allowed teachers to focus their support and advise on those students who needed it. Student participation has formed as a crucial component of the learning technique and a consistent predictor of a student's capacity to retain material in the classroom. Convolutional neural networks have a plan to implement the platform. As a preliminary step, a video of the pupil would be taken. In the end, researchers used a convolutional neural network utilizing the Keras toolkit to take pictures of the recordings. Two convolutional neural network methods are planned to use to determine the pupils' attention level. Finally, those predicted student attention level results plan to display on the graphical user interface of the System.

Keywords: HTML5, JavaScript, Python flask framework, AI, graphical user

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Authors: Pui-Lai To, Chechen Liao, Ming-Chi Sung

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Work and family life are the most important areas for men and women today. Every professional is required to meet and fulfill the responsibilities of work and family roles. Although the development and popularity of communication technology bring a lot of benefits, including effective and efficient communication, may also generate conflicts between work and family life. Since mobile devices and the applications of mobile devices, such as instant messages, are ubiquitous, the boundaries of work and family roles are increasingly blurred. Professionals may be in the risk of work over-loading and work-family conflict. This study examines the impact of work stress on professionals’ life and health in the context of instant messaging application of smart phone. This study uses a web-based questionnaire to collect samples. The questionnaires are sent via virtual community sites, instant messaging applications, and e-mail. The study develops and empirically validates a work-family conflict model by integrating the pressure theory and technostress factors. The causal relationship between variables in the research model is tested. In terms of data analysis, Partial Least Square (PLS) in Structural Equation Modeling (SEM) is used for sample analysis and research model testing. The results of this study are as follows. First, both the variables of work-related stress and technological violations positively affect the work-family conflict. Second, both the variables of work-loading and technology-overloading have no effect on work-family conflict. Third, work-family conflict has negative effect on job satisfaction, family satisfaction, physical health, and mental health.

Keywords: mental health, physical health, technostress, work-family conflict, work-related stress

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Authors: Makhan Maharjan, Mani Ulaganathan, Vanchiappan Aravindan, Srinivasan Madhavi, Jing-Yuan Wang, Tuti Mariana Lim

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There is great interest to exploit sustainable, low-cost, renewable resources as carbon precursors for energy storage applications. Research on development of energy storage devices has been growing rapidly due to mismatch in power supply and demand from renewable energy sources This paper reported the synthesis of porous activated carbon from biomass waste and evaluated its performance in supercapicators. In this work, we employed orange peel (waste material) as the starting material and synthesized activated carbon by pyrolysis of KOH impregnated orange peel char at 800 °C in argon atmosphere. The resultant orange peel-derived activated carbon (OP-AC) exhibited a high BET surface area of 1,901 m2 g-1, which is the highest surface area so far reported for the orange peel. The pore size distribution (PSD) curve exhibits the pores centered at 11.26 Å pore width, suggesting dominant microporosity. The OP-AC was studied as positive electrode in combination with different negative electrode materials, such as pre-lithiated graphite (LiC6) and Li4Ti5O12 for making different hybrid capacitors. The lithium ion capacitor (LIC) fabricated using OP-AC with pre-lithiated graphite delivered a high energy density of ~106 Wh kg–1. The energy density for OP-AC||Li4Ti5O12 capacitor was ~35 Wh kg–1. For comparison purpose, configuration of OP-AC||OP-AC capacitors were studied in both aqueous (1M H2SO4) and organic (1M LiPF6 in EC-DMC) electrolytes, which delivered the energy density of 6.6 Wh kg-1 and 16.3 Wh kg-1, respectively. The cycling retentions obtained at current density of 1 A g–1 were ~85.8, ~87.0 ~82.2 and ~58.8% after 2500 cycles for OP-AC||OP-AC (aqueous), OP-AC||OP-AC (organic), OP-AC||Li4Ti5O12 and OP-AC||LiC6 configurations, respectively. In addition, characterization studies were performed by elemental and proximate composition, thermogravimetry, field emission-scanning electron microscopy, Raman spectra, X-ray diffraction (XRD) pattern, Fourier transform-infrared, X-ray photoelectron spectroscopy (XPS) and N2 sorption isotherms. The morphological features from FE-SEM exhibited well-developed porous structures. Two typical broad peaks observed in the XRD framework of the synthesized carbon implies amorphous graphitic structure. The ratio of 0.86 for ID/IG in Raman spectra infers high degree of graphitization in the sample. The band spectra of C 1s in XPS display the well resolved peaks related to carbon atoms in various chemical environments; for instances, the characteristics binding energies appeared at ~283.83, ~284.83, ~286.13, ~288.56, and ~290.70 eV which correspond to sp2 -graphitic C, sp3 -graphitic C, C-O, C=O and π-π*, respectively. Characterization studies revealed the synthesized carbon to be promising electrode material towards the application for energy storage devices. The findings opened up the possibility of developing high energy LICs from abundant, low-cost, renewable biomass waste.

Keywords: lithium-ion capacitors, orange peel, pre-lithiated graphite, supercapacitors

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Authors: Yuri A. Gruber, Matheus Rosendo, Ulisses G. A. Casemiro, Klaus de Geus, Rafael T. Bee

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Lightning strikes can cause severe negative impacts to the electrical sector causing direct damage to equipment as well as shutdowns, especially when occurring in power substations. In order to mitigate this problem, a meticulous planning of the power substation protection system is of vital importance. A critical part of this is the distribution of shielding wires through the substation, which creates a 3D imaginary protection mesh similar to a circus tarpaulin. Equipment enclosed in the volume defined by that 3D mesh is considered protected against lightning strikes. The use of traditional methods of longitudinal cutting analysis based on 2D CAD tools makes the process laborious and the results obtained may not guarantee satisfactory protection of electrical equipment. This work describes the application of a Game Engine to the problem of lightning protection of power substations providing the visualization of the 3D protection mesh, the amount of protected components and the highlight of equipment which remain unprotected. In addition, aspects regarding the implementation and the advantages of approaching the problem using Unreal® Engine 4 are described. In order to validate results, a comparison with traditional 2D methods is applied to the same case study to which the proposed technique has been applied. Finally, a comparative study involving different levels of protection using the technique developed in this work is presented, showing that modern game engines can be a powerful accessory for simulations in several areas of engineering.

Keywords: game engine, rolling spheres method, substation protection, UE4, Unreal Engine 4

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Authors: Hemang Madhusudan Anglay, Akash Gaur

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Value of visual perception in today’s context is vulnerable. Visual Graphic broadly and conveniently expresses culture, language and science of art that satisfactorily is a mould to cast various expressions. It is one of the essential parts of communication design which relatively can be used to approach the above areas of expressions. In between the receptors and interpreters, there is an expanse of comprehension and cliché in relation to the use of Visual Graphics. There are pedagogies, commodification and honest reflections where Visual Graphic is a common area of interest. The traditional receptors amidst the dilemma of this very situation find themselves in the pool of media, medium and interactions. Followed by a very vague interpretation the entire circle of communication becomes a question of comprehension vs cliché. Residing in the same ‘eco-system’ these communities who make pedagogies and multiply its reflections sometimes with honesty and sometimes on commercial values tend to function differently. With the advent of technology, which is a virtual space allows the user to access various forms of content. This diminishes the core characteristics and creates a vacuum even though it satisfies the user. The symbolic interpretation of visual form and structure is transmitted in a culture by the means of contemporary media. Starting from a very individualistic approach, today it is beyond Print & Electronic media. The expected outcome will be a study of Ahmedabad City, situated in the Gujarat State of India. It is identity with respect to socio-cultural as well as economic changes. The methodology will include process to understand the evolution and narratives behind it that will encompass diverse community, its reflection and it will sum up the salient features of communication through combination of visual and graphic that is relevant in Indian context trading its values to global scenario.

Keywords: communication, culture, graphic, visual

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Authors: Mohammad Jamalabadi, Noemi Zabari, Lukasz Bratasz

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Panel paintings -complex multi-layer structures consisting of wood support and a paint layer composed of a preparatory layer of gesso, paints, and varnishes- are among the category of cultural objects most vulnerable to relative humidity fluctuations and frequently found in museum collections. The current environmental specifications in museums have been derived using the criterion of crack initiation in an undamaged, usually new gesso layer laid on wood. In reality, historical paintings exhibit complex crack patterns called craquelures. The present paper analyses the structural response of a paint layer with a virtual network of rectangular cracks under environmental loadings using a three-dimensional model of a panel painting. Two modes of loading are considered -one induced by one-dimensional moisture response of wood support, termed the tangential loading, and the other isotropic induced by drying shrinkage of the gesso layer. The superposition of the two modes is also analysed. The modelling showed that minimum distances between cracks parallel to the wood grain depended on the gesso stiffness under the tangential loading. In spite of a non-zero Poisson’s ratio, gesso cracks perpendicular to the wood grain could not be generated by the moisture response of wood support. The isotropic drying shrinkage of gesso produced cracks that were almost evenly spaced in both directions. The modelling results were cross-checked with crack patterns obtained on a mock-up of a panel painting exposed to a number of extreme environmental variations in an environmental chamber.

Keywords: fracture saturation, surface cracking, paintings on wood, wood panels

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Authors: A. Volperts, G. Dobele, A. Zhurinsh, I. Kruusenberg, A. Plavniece, J. Locs

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Nowadays energy consumption constantly increases and development of effective and cheap electrochemical sources of power, such as fuel cells and electrochemical capacitors, is topical. Due to their high specific power, charge and discharge rates, working lifetime supercapacitor based energy accumulation systems are more and more extensively being used in mobile and stationary devices. Lignocellulosic materials are widely used as precursors and account for around 45% of the total raw materials used for the manufacture of activated carbon which is the most suitable material for supercapacitors. First part of our research is devoted to study of influence of main stages of wood thermochemical activation parameters on activated carbons porous structure formation. It was found that the main factors governing the properties of carbon materials are specific surface area, volume and pore size distribution, particles dispersity, ash content and oxygen containing groups content. Influence of activated carbons attributes on capacitance and working properties of supercapacitor are demonstrated. The correlation between activated carbons porous structure indices and electrochemical specifications of supercapacitors with electrodes made from these materials has been determined. It is shown that if synthesized activated carbons are used in supercapacitors then high specific capacitances can be reached – more than 380 F/g in 4.9M sulfuric acid based electrolytes and more than 170 F/g in 1 M tetraethylammonium tetrafluoroborate in acetonitrile electrolyte. Power specifications and minimal price of H₂-O₂ fuel cells are limited by the expensive platinum-based catalysts. The main direction in development of non-platinum catalysts for the oxygen reduction is the study of cheap porous carbonaceous materials which can be obtained by the pyrolysis of polymers including renewable biomass. It is known that nitrogen atoms in carbon materials to a high degree determine properties of the doped activated carbons, such as high electrochemical stability, hardness, electric resistance, etc. The lack of sufficient knowledge on the doping of the carbon materials calls for the ongoing researches of properties and structure of modified carbon matrix. In the second part of this study, highly porous activated carbons were synthesized using alkali thermochemical activation from wood, cellulose and cellulose production residues – craft lignin and sewage sludge. Activated carbon samples were doped with dicyandiamide and melamine for the application as fuel cell cathodes. Conditions of nitrogen introduction (solvent, treatment temperature) and its content in the carbonaceous material, as well as porous structure characteristics, such as specific surface and pore size distribution, were studied. It was found that efficiency of doping reaction depends on the elemental oxygen content in the activated carbon. Relationships between nitrogen content, porous structure characteristics and electrodes electrochemical properties are demonstrated.

Keywords: activated carbons, low-temperature fuel cells, nitrogen doping, porous structure, supercapacitors

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Authors: Janell Jayamohan

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A pilot project based on the Theory of Planned Behavior was completed at a single sex female international high school in order to improve the quality of comprehensive sex education in a 12th grade classroom. The student sample is representative of a growing phenomenon of “Third Culture Kids” or global nomads; often in today’s world, culture transcends any one dominant influence and blends values from multiple sources. The Objective was to improve intentions of condom use during the students’ first or next intercourse. A peer-education session which focused on condom attitudes, social norms, and self-efficacy - central tenets of the Theory of Planned Behavior - was added to an existing curriculum in order to achieve this objective. Peer educators were given liberty of creating and executing the lesson to their homeroom, a sample of 23 senior students, with minimal intervention from faculty, the desired outcome being that the students themselves would be the best judge of what is culturally relevant and important to their peers. The school nurse and school counselor acted as faculty facilitators but did not assist in the creation or delivery of the lesson, only checked for medical accuracy. The participating sample of students completed a pre and post-test with validated questions assessing changes in attitudes and overall satisfaction with the peer education lesson. As this intervention was completed during the Covid-19 pandemic, the peer education session was completed in a virtual classroom environment, limiting the modes of information delivery available to the peer educators, but is planned to be replicated in an in-person environment in subsequent cycles.

Keywords: adolescents, condoms, peer education, sex education, theory of planned behavior, third culture kids

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Authors: M. Chen, H. Lee, D. M. Weary

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China is the world’s largest egg producer, with more than 90% of production occurring in conventional cages. Cage-free housing systems offer the potential for improving hen welfare, but the growth of this system requires consumer demand, making it is important to understand consumers’ willingness to engage with cage-free eggs. Previous survey research indicates that the majority of Chinese consumers have a basic understanding of cage-free eggs and that some are willing to pay a price premium for these eggs. The aim of this research is to understand consumer behaviour, experience, and motivations when purchasing cage-free eggs in China. Purposive sampling will be used to select 20 participants from each of 2 groups: 1) consumers of cage-free eggs and 2) sales representatives who promote these eggs directly to consumers in supermarkets. This 4-month study will use methods of virtual ethnography to interact with participants repeatedly. Consumers will be asked to share their egg shopping, cooking, and eating experiences, and sales representatives will be asked to share their experiences promoting the eggs to consumers. Data collection will involve audio-recorded interviews, informal conversations (casual texts and calls), participant observation (video calling during shopping, cooking, and eating), and informant diaries (written reflections, photos, videos). All data (field notes, transcripts, diaries, photos, and videos) will be analyzed using Thematic Analysis. We expect that these will result in a nuanced understanding of consumer purchasing behaviour and motivation and will thus help identify strategies to promote higher animal welfare and cage-free egg products in China.

Keywords: animal welfare, cage-free eggs, China, consumer behaviour, ethnography

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Authors: Mojtaba Fayaz, Richard Hallal

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This study examines the various types of dangers that our virtual environment is vulnerable to, including how it can be attacked and how to avoid/secure our data. The terrain of cyberspace is never completely safe, and Covid- 19 has added to the confusion, necessitating daily periodic checks and evaluations. Cybercriminals have been able to enact with greater skill and undertake more conspicuous and sophisticated attacks while keeping a higher level of finesse by operating from home. Different types of cyberattacks, such as operation-based attacks, authentication-based attacks, and software-based attacks, are constantly evolving, but research suggests that software-based threats, such as Ransomware, are becoming more popular, with attacks expected to increase by 93 percent by 2020. The effectiveness of cyber frameworks has shifted dramatically as the pandemic has forced work and private life to become intertwined, destabilising security overall and creating a new front of cyber protection for security analysis and personal. The high-rise formats in which cybercrimes are carried out, as well as the types of cybercrimes that exist, such as phishing, identity theft, malware, and DDoS attacks, have created a new front of cyber protection for security analysis and personal safety. The overall strategy for 2022 will be the introduction of frameworks that address many of the issues associated with offsite working, as well as education that provides better information about commercialised software that does not provide the highest level of security for home users, allowing businesses to plan better security around their systems.

Keywords: cyber security, authentication, software, hardware, malware, COVID-19, threat actors, awareness, home users, confidentiality, integrity, availability, attacks

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Authors: J.P. Henriques, E. R. Neto, G. Almeida, G. Ribeiro, J.V. Coutinho, A.B. Lugli

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Industry 4.0, or the Fourth Industrial Revolution, is transforming the relationship between people and machines. In this scenario, some technologies such as Cloud Computing, Internet of Things, Augmented Reality, Artificial Intelligence, Additive Manufacturing, among others, are making industries and devices increasingly intelligent. One of the most powerful technologies of this new revolution is the Digital Twin, which allows the virtualization of a real system or process. In this context, the present paper addresses the linear and nonlinear dynamic study of a didactic level plant using Digital Twin. In the first part of the work, the level plant is identified at a fixed point of operation, BY using the existing method of least squares means. The linearized model is embedded in a Digital Twin using Automation Studio® from Famous Technologies. Finally, in order to validate the usage of the Digital Twin in the linearized study of the plant, the dynamic response of the real system is compared to the Digital Twin. Furthermore, in order to develop the nonlinear model on a Digital Twin, the didactic level plant is identified by using the method proposed by Hammerstein. Different steps are applied to the plant, and from the Hammerstein algorithm, the nonlinear model is obtained for all operating ranges of the plant. As for the linear approach, the nonlinear model is embedded in the Digital Twin, and the dynamic response is compared to the real system in different points of operation. Finally, yet importantly, from the practical results obtained, one can conclude that the usage of Digital Twin to study the dynamic systems is extremely useful in the industrial environment, taking into account that it is possible to develop and tune controllers BY using the virtual model of the real systems.

Keywords: industry 4.0, digital twin, system identification, linear and nonlinear models

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Authors: Sanjai Sureshkumar, Sathish G. Kumar, P. V. V. Sathyanarayana

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For e-gear drivetrain, the transmission error and the resulting variation in mesh stiffness is one of the main source of excitation in High performance Electric Vehicle. These vibrations are transferred through the shaft to the bearings and then to the e-Gear drive housing eventually radiating noise. A parametrical model developed in 1-D system simulation by optimizing the micro and macro geometry along with bearing properties and oil filtration to achieve least transmission error and high contact ratio. Histogram analysis is performed to condense the actual road load data into condensed duty cycle to find the bearing forces. The structural vibration generated by these forces will be simulated in a nonlinear solver obtaining the normal surface velocity of the housing and the results will be carried forward to Acoustic software wherein a virtual environment of the surrounding (actual testing scenario) with accurate microphone position will be maintained to predict the sound pressure level of radiated noise and directivity plot of the e-Gear Drive. Order analysis will be carried out to find the root cause of the vibration and whine noise. Broadband spectrum will be checked to find the rattle noise source. Further, with the available results, the design will be optimized, and the next loop of simulation will be performed to build a best e-Gear Drive on NVH aspect. Structural analysis will be also carried out to check the robustness of the e-Gear Drive.

Keywords: 1-D system simulation, contact ratio, e-Gear, mesh stiffness, micro and macro geometry, transmission error, radiated noise, NVH

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Authors: Liu Yang

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Calligraphy has a unique aesthetic value in Chinese traditional culture. Calligraphy reflects the physical beauty and the dynamic beauty of things through the structure of writing and the order of strokes to standardize the style of writing. In recent years, Chinese researchers have carried out research on the appreciation of calligraphy works from the perspective of psychology, such as how Chinese people appreciate the beauty of stippled lines, the beauty of virtual and real, and the beauty of the composition. However, there is currently no domestic research on how foreigners appreciate Chinese calligraphy. People's appreciation of calligraphy is mainly in the form of visual perception, and psychologists have been working on the use of eye trackers to record eye tracking data to explore the relationship between eye tracking and psychological activities. The purpose of this experimental study is to use eye tracking recorders to analyze the eye gaze trajectories of college students with different cultural backgrounds when they appreciate the same calligraphy work to reveal the differences in cognitive processing with different cultural backgrounds. It was found that Chinese students perceived calligraphy as words when viewing calligraphy works, so they first noticed fonts with easily recognizable glyphs, and the overall viewed time was short. Foreign students perceived calligraphy works as graphics, and they first noticed novel and abstract fonts, and the overall viewing time is longer. The understanding of calligraphy content has a certain influence on the appreciation of calligraphy works by foreign students. It is shown that when foreign students who understand the content of calligraphy works. The eye tracking path is more consistent with the calligraphy writing path, and it helps to develop associations with calligraphy works to better understand the connotation of calligraphy works. This result helps us understand the impact of cultural background differences on calligraphy appreciation and helps us to take more effective strategies to help foreign audiences understand Chinese calligraphy art.

Keywords: Chinese calligraphy, eye-tracking, cross-cultural, cultural communication

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Authors: Mamdouh Milad Adly Morkos

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Despite having the greatest rates of mortality and morbidity in the world, low- and middle-income (LMIC) nations trail high-income nations in terms of the number of clinical trials, the number of qualified researchers, and the amount of research information specific to their people. Health inequities and the use of precision medicine may be hampered by a lack of local genomic data, clinical pharmacology and pharmacometrics competence, and training opportunities. These issues can be solved by carrying out health care infrastructure development, which includes data gathering and well-designed clinical pharmacology training in LMICs. It will be advantageous if there is international cooperation focused at enhancing education and infrastructure and promoting locally motivated clinical trials and research. This paper outlines various instances where clinical pharmacology knowledge could be put to use, including pharmacogenomic opportunities that could lead to better clinical guideline recommendations. Examples of how clinical pharmacology training can be successfully implemented in LMICs are also provided, including clinical pharmacology and pharmacometrics training programmes in Africa and a Tanzanian researcher's personal experience while on a training sabbatical in the United States. These training initiatives will profit from advocacy for clinical pharmacologists' employment prospects and career development pathways, which are gradually becoming acknowledged and established in LMICs. The advancement of training and research infrastructure to increase clinical pharmacologists' knowledge in LMICs would be extremely beneficial because they have a significant role to play in global health

Keywords: electromagnetic solar system, nano-material, nano pharmacology, pharmacovigilance, quantum theoryclinical simulation, education, pharmacology, simulation, virtual learning low- and middle-income, clinical pharmacology, pharmacometrics, career development pathways

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Authors: Gheorghiţa Mitran, Adriana Urdă, Mihaela Florea, Octavian Dumitru Pavel, Florentina Neaţu

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Oxidative dehydrogenation and hydrogenation reactions of L-malic acid are interesting ways for its transformation into valuable products, including oxaloacetic, pyruvic and malonic acids but also 1,4-butanediol and 1,2,4-butanetriol. Keto acids have a range of applicationsin many chemical syntheses as pharmaceuticals, food additives and cosmetics. 3-Hydroxybutyrolactone and 1,2,4-butanetriol are used for the synthesis of chiral pharmaceuticals and other fine chemicals, while 1,4-butanediol can be used for organic syntheses, such as polybutylene succinate (PBS), polybutylene terephthalate (PBT), and for production of tetrahydrofuran (THF). L-malic acid is a non-toxic and natural organic acid present in fruits, and it is the main component of wine alongside tartaric acid representing about 90% of the wine total acidity. Iron oxides dopped with cobalt (CoxFe3-xO4; x= 0; 0.05; 0.1; 0.15) were studied as catalysts in these reactions. There is no mention in the literature of non-noble transition metal catalysts for these reactions. The method used for catalysts preparation was coprecipitation, whileBET XRD, XPS, FTIR and UV-VIS spectroscopy were used for the physicochemical properties evaluation.TheXRD patterns revealed the presence of α-Fe2O3 rhombohedral hematite structure, with cobalt atoms well dispersed and embedded in this structure. The studied samples are highly crystalline, with a crystallite size ranged from 58 to 65 nm. The optical absorption properties were investigated using UV-Vis spectroscopy, emphasizing the presence of bands that correspond with the reported hematite nanoparticle. Likewise, the presence of bands corresponding to lattice vibration of hexagonal hematite structurehas been evidenced in DRIFT spectra. Oxidative dehydrogenation of malic acid was studied using as solvents for malic acid ethanol or water(2, 5 and 10% malic acid in 5 mL solvent)at room temperature, while the hydrogenation reaction was evaluated in water as solvent (5%), in the presence of 1% catalyst. The oxidation of malic acid into oxaloacetic acid is the first step, after that, oxaloacetic acid is rapidly decarboxylated to malonic acid or pyruvic acid, depending on the active site. The concentration of malic acid in solution, it, in turn, has an influence on conversionthis decreases when the concentration of malic acid in the solution is high. The spent catalysts after the oxidative dehydrogenation of malic acid in ethanol were characterized by DRIFT spectroscopy and the presence of oxaloacetic, pyruvic and malonicacids, along with unreacted malic acidwere observed on the surface. The increase of the ratio of Co/Fe on the surface has an influence on the malic acid conversion and on the pyruvic acid yield, while the yield of malonic acid is influenced by the percentage of iron on the surface (determined from XPS). Oxaloacetic acid yield reaches a maximumat one hour of reaction, being higher when ethanol is used as a solvent, after which it suddenly decreases. The hydrogenation of malic acid occurs by consecutive reactions with the production of 3-hydroxy-butyrolactone, 1,2,4-butanetriol and 1,4-butanediol. Malic acid conversion increases with cobalt loading increasing up to Co/Fe ratio of 0.1, after which it has a slight decrease, while the yield in 1,4-butanediol is directly proportional to the cobalt content.

Keywords: malic acid, oxidative dehydrogenation, hydrogenation, oxaloacetic acid

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Authors: Cathal Ffrench, Ryan Barrett, Mike Quayle

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It is accepted in social psychology that categorization leads to ingroup favoritism, without further thought given to the processes that may co-occur or even precede categorization. These categorizations move away from the conceptualization of the self as a unique social being toward an increasingly collective identity. Subsequently, many individuals derive much of their self-evaluations from these collective identities. The seminal literature on this topic argues that it is primarily categorization that evokes instances of ingroup favoritism. Apropos to these theories, we argue that categorization acts to enhance and further intergroup processes rather than defining them. More accurately, we propose categorization aids initial ingroup contact and this first contact is predictive of subsequent favoritism on individual and collective levels. This analysis focuses on Virtual Interaction APPLication (VIAPPL) based studies, a software interface that builds on the flaws of the original minimal group studies. The VIAPPL allows the exchange of tokens in an intra and inter-group manner. This token exchange is how we classified the first contact. The study involves binary longitudinal analysis to better understand the subsequent exchanges of individuals based on who they first interacted with. Studies were selected on the criteria of evidence of explicit first interactions and two-group designs. Our findings paint a compelling picture in support of a motivated contact hypothesis, which suggests that an individual’s first motivated contact toward another has strong predictive capabilities for future behavior. This contact can lead to habit formation and specific favoritism towards individuals where contact has been established. This has important implications for understanding how group conflict occurs, and how intra-group individual bias can develop.

Keywords: categorization, group dynamics, initial contact, minimal social networks, momentary contact

Procedia PDF Downloads 124

Authors: Rolando Barradas, Salviano Soares, António Valente, José Alberto Lencastre, Paulo Oliveira

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This article reviews the Ant Colony Optimization, a nature-inspired algorithm, and its implementation in the Scratch/m-Block programming environment. The Ant Colony Optimization is a part of Swarm Intelligence-based algorithms and is a subset of biological-inspired algorithms. Starting with a problem in which one has a maze and needs to find its path to the center and return to the starting position. This is similar to an ant looking for a path to a food source and returning to its nest. Starting with the implementation of a simple wall follower simulator, the proposed solution uses a dynamic graphical interface that allows young students to observe the ants’ movement while the algorithm optimizes the routes to the maze’s center. Things like interface usability, Data structures, and the conversion of algorithmic language to Scratch syntax were some of the details addressed during this implementation. This gives young students an easier way to understand the computational concepts of sequences, loops, parallelism, data, events, and conditionals, as they are used through all the implemented algorithms. Future work includes the simulation results with real contest mazes and two different pheromone update methods and the comparison with the optimized results of the winners of each one of the editions of the contest. It will also include the creation of a Digital Twin relating the virtual simulator with a real micromouse in a full-size maze. The first test results show that the algorithm found the same optimized solutions that were found by the winners of each one of the editions of the Micromouse contest making this a good solution for maze pathfinding.

Keywords: nature inspired algorithms, scratch, micromouse, problem-solving, computational thinking

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Authors: Mohamed Zellagui, Heba Ahmed Hassan

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This paper proposes a new approach for the calculation of short-circuit parameters in the presence of Pulse Width Modulated based Series Compensator (PWMSC). PWMSC is a newly Flexible Alternating Current Transmission System (FACTS) device that can modulate the impedance of a transmission line through applying a variation to the duty cycle (D) of a train of pulses with fixed frequency. This results in an improvement of the system performance as it provides virtual compensation of distribution line impedance by injecting controllable apparent reactance in series with the distribution line. This controllable reactance can operate in both capacitive and inductive modes and this makes PWMSC highly effective in controlling the power flow and increasing system stability in the system. The purpose of this work is to study the impact of fault resistance (RF) which varies between 0 to 30 Ω on the fault current calculations in case of a ground fault and a fixed fault location. The case study is for a medium voltage (MV) Algerian distribution line which is compensated by PWMSC in the 30 kV Algerian distribution power network. The analysis is based on symmetrical components method which involves the calculations of symmetrical components of currents and voltages, without and with PWMSC in both cases of maximum and minimum duty cycle value for capacitive and inductive modes. The paper presents simulation results which are verified by the theoretical analysis.

Keywords: pulse width modulated series compensator (pwmsc), duty cycle, distribution line, short-circuit calculations, ground fault, symmetrical components method

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Authors: B. K. Kanungo, Monika Thakur, Minati Baral

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8-hydroxyquinoline, (8HQ), experiences a renaissance due to its utility as a building block in metallosupramolecular chemistry and its versatile use of its derivatives in various fields of analytical chemistry, materials science, and pharmaceutics. It forms stable complexes with a variety of metal ions. Assembly of more than one such unit to form a polydentate chelator enhances its coordinating ability and the related properties due to the chelate effect resulting in high stability constant. Keeping in view the above, a nonadentate chelator N-[3,5-bis(8-hydroxyquinoline-2-amido)cyclohexyl]-8-hydroxyquinoline-2-carboxamide, (TACH2OX), containing a central cis,cis-1,3,5-triaminocyclohexane appended to three 8-hydroxyquinoline at 2-position through amide linkage is developed, and its solution thermodynamics, photophysical and Density Functional Theory (DFT) studies were undertaken. The synthesis of TACH2OX was carried out by condensation of cis,cis-1,3,5-triaminocyclohexane, (TACH) with 8‐hydroxyquinoline‐2‐carboxylic acid. The brown colored solid has been fully characterized through melting point, infrared, nuclear magnetic resonance, electrospray ionization mass and electronic spectroscopy. In solution, TACH2OX forms protonated complexes below pH 3.4, which consecutively deprotonates to generate trinegative ion with the rise of pH. Nine protonation constants for the ligand were obtained that ranges between 2.26 to 7.28. The interaction of the chelator with two trivalent metal ion Fe3+ and Al3+ were studied in aqueous solution at 298 K. The metal-ligand formation constants (ML) obtained by potentiometric and spectrophotometric method agree with each other. The protonated and hydrolyzed species were also detected in the system. The in-silico studies of the ligand, as well as the complexes including their protonated and deprotonated species assessed by density functional theory technique, gave an accurate correlation with each observed properties such as the protonation constants, stability constants, infra-red, nmr, electronic absorption and emission spectral bands. The nature of electronic and emission spectral bands in terms of number and type were ascertained from time-dependent density functional theory study and the natural transition orbitals (NTO). The global reactivity indices parameters were used for comparison of the reactivity of the ligand and the complex molecules. The natural bonding orbital (NBO) analysis could successfully describe the structure and bonding of the metal-ligand complexes specifying the percentage of contribution in atomic orbitals in the creation of molecular orbitals. The obtained high value of metal-ligand formation constants indicates that the newly synthesized chelator is a very powerful synthetic chelator. The minimum energy molecular modeling structure of the ligand suggests that the ligand, TACH2OX, in a tripodal fashion firmly coordinates to the metal ion as hexa-coordinated chelate displaying distorted octahedral geometry by binding through three sets of N, O- donor atoms, present in each pendant arm of the central tris-cyclohexaneamine tripod.

Keywords: complexes, DFT, formation constant, TACH2OX

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Authors: Lijuan Li

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Nitric oxide (NO) has become a fascinating entity in biological chemistry over the past few years. It is a gaseous lipophilic radical molecule that plays important roles in several physiological and pathophysiological processes in mammals, including activating the immune response, serving as a neurotransmitter, regulating the cardiovascular system, and acting as an endothelium-derived relaxing factor. NO functions in eukaryotes both as a signal molecule at nanomolar concentrations and as a cytotoxic agent at micromolar concentrations. The latter arises from the ability of NO to react readily with a variety of cellular targets leading to thiol S-nitrosation, amino acid N-nitrosation, and nitrosative DNA damage. Nitric oxide can readily bind to metals to give metal-nitrosyl (M-NO) complexes. Some of these species are known to play roles in biological NO storage and transport. These complexes have different biological, photochemical, or spectroscopic properties due to distinctive structural features. These recent discoveries have spawned a great interest in the development of transition metal complexes containing NO, particularly its iron complexes that are central to the role of nitric oxide in the body. Spectroscopic evidence would appear to implicate species of “Fe(NO)2+” type in a variety of processes ranging from polymerization, carcinogenesis, to nitric oxide stores. Our research focuses on isolation and structural studies of non-heme iron nitrosyls that mimic biologically active compounds and can potentially be used for anticancer drug therapy. We have shown that reactions between Fe(NO)2(CO)2 and a series of imidazoles generated new non-heme iron nitrosyls of the form Fe(NO)2(L)2 [L = imidazole, 1-methylimidazole, 4-methylimidazole, benzimidazole, 5,6-dimethylbenzimidazole, and L-histidine] and a tetrameric cluster of [Fe(NO)2(L)]4 (L=Im, 4-MeIm, BzIm, and Me2BzIm), resulted from the interactions of Fe(NO)2 with a series of substituted imidazoles was prepared. Recently, a series of sulfur bridged iron di nitrosyl complexes with the general formula of [Fe(µ-RS)(NO)2]2 (R = n-Pr, t-Bu, 6-methyl-2-pyridyl, and 4,6-dimethyl-2-pyrimidyl), were synthesized by the reaction of Fe(NO)2(CO)2 with thiols or thiolates. Their structures and properties were studied by IR, UV-vis, 1H-NMR, EPR, electrochemistry, X-ray diffraction analysis and DFT calculations. IR spectra of these complexes display one weak and two strong NO stretching frequencies (νNO) in solution, but only two strong νNO in solid. DFT calculations suggest that two spatial isomers of these complexes bear 3 Kcal energy difference in solution. The paramagnetic complexes [Fe2(µ-RS)2(NO)4]-, have also been investigated by EPR spectroscopy. Interestingly, the EPR spectra of complexes exhibit an isotropic signal of g = 1.998 - 2.004 without hyperfine splitting. The observations are consistent with the results of calculations, which reveal that the unpaired electron dominantly delocalize over the two sulfur and two iron atoms. The difference of the g values between the reduced form of iron-sulfur clusters and the typical monomeric di nitrosyl iron complexes is explained, for the first time, by of the difference in unpaired electron distributions between the two types of complexes, which provides the theoretical basis for the use of g value as a spectroscopic tool to differentiate these biologically active complexes.

Keywords: di nitrosyl iron complex, metal nitrosyl, non-heme iron, nitric oxide

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