Search results for: functional state

Authors: Tapas Goswami, Debabrata Goswami

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We have studied the changes in ground state recovery dynamics of IR 144 dye using degenerate transient absorption spectroscopy technique when going from homogeneous solution phase to heterogeneous partially miscible liquid/liquid interface. Towards this aim, we set up a partially miscible liquid/liquid interface in which dye is insoluble in one solvent carbon tetrachloride (CCl₄) layer and soluble in other solvent dimethyl sulphoxide (DMSO). A gradual increase in ground state recovery time of the dye molecule is observed from homogenous bulk solution to more heterogeneous environment interface layer. In the bulk solution charge distribution of dye molecule is in equilibrium with polar DMSO solvent molecule. Near the interface micro transportation of non-polar solvent, CCl₄ disturbs the solvent equilibrium in DMSO layer and it relaxes to a new equilibrium state corresponding to a new charge distribution of dye with a heterogeneous mixture of polar and non-polar solvent. In this experiment, we have measured the time required for the dye molecule to relax to the new equilibrium state in different heterogeneous environment. As a result, dye remains longer time in the excited state such that even it can populate more triplet state. The present study of ground state recovery dynamics of a cyanine dye molecule in different solvent environment provides the important characteristics of effect of solvation on excited life time of a dye molecule.

Keywords: excited state, ground state recovery, solvation, transient absorption

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Authors: Riddhi Shah

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Centre-state relations in India are a fascinating area of studies. The structure of the relationship has an effect on every single aspect of life as we know it in India. This paper is an attempt to study centre-state relations in the context of India’s maritime counter-terrorism strategy. Although the Government of India has not publicly stated its counter-terrorism strategy on the sea; intelligence, information sharing, crisis response, finances for internal security and the nation’s legislation for battling terrorism together comprise of India’s maritime-terrorism strategy. Through study of these areas, the paper argues that the centre-state divide has had systemic implications on India’s maritime security and has largely done more harm than good to collective initiatives that aspire to prevent future risk of terrorism from the sea or on the sea.

Keywords: counter-terrorism, maritime terrorism, India, federalism, centre-state relations

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Authors: Ruchi, A. M. Acu, Purshottam N. Agrawal

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The purpose of this paper to introduce the Durrmeyer type modification of q-generalized-Bernstein operators which include the Bernstein polynomials in the particular α = 0. We investigate the rate of convergence by means of the Lipschitz class and the Peetre’s K-functional. Also, we define the bivariate case of Durrmeyer type modification of q-generalized-Bernstein operators and study the degree of approximation with the aid of the partial modulus of continuity and the Peetre’s K-functional. Finally, we introduce the GBS (Generalized Boolean Sum) of the Durrmeyer type modification of q- generalized-Bernstein operators and investigate the approximation of the Bögel continuous and Bögel differentiable functions with the aid of the Lipschitz class and the mixed modulus of smoothness.

Keywords: Bögel continuous, Bögel differentiable, generalized Boolean sum, Peetre’s K-functional, Lipschitz class, mixed modulus of smoothness

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Authors: Abdul Halim Abdul, Wan Ismail Wan Yusoff

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The geological formation at Limau Manis Besar area, are consist of low grade metamorphic rock and undulating mountaineers, rugged terrain and the quite steeply 45 degree slope gradient. The objectives of this paper are present the methods and devices used in measurement of P-wave velocity to estimate the initial Shear Modulus (Go) in steady state and critical state soil consolidation. The relationship between SPT-N values and the Shear Modulus (Go) at very small strain is widely considered to be evaluated. Based on the seismic reflection survey, the constant (K) poroelastic theory, mean effectives stress and primer wave velocity (Vs) increase as the soil depth increase. The steady state and critical state, Degree of Soil Consolidation(U) concept is used to interpret the behavior of Shear Modulus (Go). The relationship between Consolidation Test and Seismic Reflection Survey is also discussed.

Keywords: geological setting, shear modulus, poroelastic theory, steady state and none steady state degree of soil consolidation, consolidation test

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Authors: Djehich Mohamed Yousri

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This paper aims to address the dialectic of law and politics in the philosophy of the state of the philosopher Hegel by addressing the concept of law, which refers to its general meaning to the set of rules and legislation that man sets to apply them within society, as it is considered one of the primary and necessary conditions for the functioning of And organizing social life, when it defines the rights and duties of every individual belonging to the state, by approaching it with central concepts in political philosophy, such as the state, freedom and the people. The most prominent result that we reached through our analysis of the details of the problematic research is the relationship between law and politics in the philosophical system of Hegel; on the one hand, We find that the state is rational only to the extent that it resorts to the law and works under it, and the latter does not realize its essence and effectiveness unless it is extracted from the customs, traditions, and culture of the people so that it does not conflict with the ideal goal of its existence, which is to achieve freedom and protect it from all possible. A state does not mean at all to reduce the freedom of the people, so there is no conflict between law and freedom.

Keywords: hegel, the law, country, freedom, citizen

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Authors: Debesh R. Roy

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The fundamental issue in understanding the origin and growth mechanism of nanomaterials, from a fundamental unit is a big challenging problem to the scientists. Recently, an immense attention is generated to the researchers for prediction of exceptionally stable atomic cluster units as the building units for future smart materials. The present study is a systematic investigation on the stability and electronic properties of a series of bimetallic (semiconductor-alkaline earth) clusters, viz., BxMg3 (x=1-5) is performed, in search for exceptional and/ or unusual stable motifs. A very popular hybrid exchange-correlation functional, B3LYP as proposed by A. D. Becke along with a higher basis set, viz., 6-31+G[d,p] is employed for this purpose under the density functional formalism. The magic stability among the concerned clusters is explained using the jellium model. It is evident from the present study that the magic stability of B4Mg3 cluster arises due to the jellium shell closure.

Keywords: atomic clusters, density functional theory, jellium model, magic clusters, smart nanomaterials

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Authors: Gerardo Hernández Sierra

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Today, we are exposed to different anxiogenic stimuli, some of those stimuli (such as traffic, noise, etc.) generates anxiety in people, being the anxiety a factor that can develop different disorders in people. Therefore, and to improve the quality of life of people it is necessary to find new and helpful tools according to the times we’re living to decrease their anxiety state. Moreover, video games are consolidated globally as a way of interactive entertainment characterized by being available to many people, being fun and easy to play. Even so, people reports that they like playing videogames because they decrease their stress (an anxiety detonator). This research will seek the effectiveness of some videogame genres to reduce the intensity of state anxiety in students. Using State Trait Anxiety Inventory (STAI) to do a monitoring of the levels of anxiety pre and post displayed the videogames.

Keywords: anxiety, state trait anxiety inventory (STAI), stress, videogames

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Authors: Eriba Christopher Inyila, Godwin Egena Oga

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Statecraft appears to be one of the greatest cultural achievements in the history of man’s civilization. The state itself is often portrayed as the supreme community of the citizen’s collective goodness and will. However, history experience reveals that the state has often been held in captivity permanently in the hand of the political class to almost a total exclusion of the labouring class of workers, artisans and peasants. Consequently, the hallmark of the Nigerian state and society in contemporary era is state of permanent crisis characterized by poverty, unemployment and profound insecurity. A lasting solution to this state of anomie is often touted in terms of ethnic, religious and regional integration which border on non-material perception of realities. A neglected aspect of the approach to the study of recurrent problems in contemporary is the materialist conception of realties through class perspectives of the society. The cutting edge of the approach is found in the attempt to reconcile the contradiction between the productive forces and the social relation of production. In other words, the contemporary state is skewed in favour of ownership of properties/commanding height of economy predominantly in the hands of the few monopoly companies to the total exclusion of majority of Nigerian population classified as peasant, workers and artisan. The lopsided situation creates economic and social disequilibria.

Keywords: national development, class, the state, Nigeria

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Authors: Mounir Bekaik, Messaoud Ramdani

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We present in this work a new technique of stabilization for fault nonlinear systems. The approach we adopt focus on a fuzzy Luenverger observer. The T-S approximation of the nonlinear observer is based on fuzzy C-Means clustering algorithm to find local linear subsystems. The MOESP identification approach was applied to design an empirical model describing the subsystems state variables. The gain of the observer is given by the minimization of the estimation error through Lyapunov-krasovskii functional and LMI approach. We consider a three tank hydraulic system for an illustrative example.

Keywords: nonlinear system, fuzzy, faults, TS, Lyapunov-Krasovskii, observer

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Authors: Nicolas Haber

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The study addresses the conceptual design of Product-Service Systems (PSSs) as a means of innovating solutions with the aim of reducing the environmental load of conventional product based solutions. Functional approaches targeting PSS solutions are developed in instinctive methods within the constraints of the setting in which they are conceived. Adopting morphological matrices in designing PSS concepts allows a thorough understanding of the settings, stakeholders, and functional requirements. Additionally, such a methodology is robust and adaptable to product-oriented, use-oriented and result-oriented systems. The research is based on a functional decomposition of the task in a similar way as in product design; while extended to include service components, providers, and receivers, while assessing the adaptability and homogeneity of the selected components and actors. A use-oriented concept is presented via a practical case study at an agricultural boom-sprayer manufacturer to demonstrate the effectiveness of the morphological approach to justify its viability. Additionally, a life cycle analysis is carried out in order to evaluate the environmental advantages inherited in a PSS solution versus a conventional solution. In light of the applications presented, the morphological approach appears to be a valid and generic tactic to conceiving integrated solutions whilst capturing the interrelations between the actors and elements of an integrated product-service system.

Keywords: conceptual design, design for sustainability, functional decomposition, product-service systems

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Authors: D. S. Palimkar

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The FRIGDI (functional random integrodifferential inclusion) seems to be new and includes several known random differential inclusions already studied in the literature as special cases have been discussed in the literature for various aspects of the solutions. In this paper, we prove the existence result for FIGDI under the non-convex case of multi-valued function involved in it.Using random fixed point theorem of B. C. Dhage and caratheodory condition. This result is new to the theory of differential inclusion.

Keywords: caratheodory condition, random differential inclusion, random solution, integro-differential inclusion

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Authors: A. Kellou, L. Rouaiguia, L. Rabahi

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In the present work, the atomic hydrogen absorption trend in the GdNi5 and GdNi4Cu rare earth compounds within the hexagonal CaCu5 type of crystal structure (space group P6/mmm) is investigated. The density functional theory (DFT) combined with the generalized gradient approximation (GGA) is used to study the site preference of atomic hydrogen at 0K. The octahedral and tetrahedral interstitial sites are considered. The formation energies and structural properties are determined in order to evaluate hydrogen effects on the stability of the studied compounds. The energetic diagram of hydrogen storage is established and compared in GdNi5 and GdNi4Cu. The magnetic properties of the selected compounds are determined using spin polarized calculations. The obtained results are discussed with and without hydrogen addition taking into account available theoretical and experimental results.

Keywords: density functional theory, hydrogen storage, rare earth compounds, structural and magnetic properties

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Authors: Rayenne Djemil

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The mechanism of oxidation reaction of linoleic acid C18: 2 (9 cis12) by singlet oxygen 1O2 were theoretically investigated via using quantum chemical methods. We explored the four reaction pathways at PM3, Hartree-Fock HF and, B3LYP functional associated with the base 6-31G (d) level. The results are in favor of the first and the last reaction ways. The transition states were found by QST3 method. Thus the pathways between the transition state structures and their corresponding minima have been identified by the IRC calculations. The thermodynamic study showed that the four ways of oxidation of linoleic acid are spontaneous, exothermic and, the enthalpy values confirm that conjugate hydroperoxydes are the most favorable products.

Keywords: echanism, quantum mechanics, oxidation, linoleic acid H

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Authors: Aniket Alam, Sravya Gurram

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This paper proposes a categorization of sport that is based on the system of rules that a sport must adhere to. We focus on these systems of rules to examine how a winner is produced in different sports. The rules of a sport dictate the game play and the direction it takes. We propose to break down the game play into events. At this junction, we observe two kinds of events that constitute the game play of a sport –ones that follow sequential logic and ones that do not. Our focus is pertained to sports that are comprised of sequential events. To examine these events further, to understand how a winner emerges, we take the help of finite-state automaton from the theory of computation (Automata theory). We showcase how sequential sports are eligible to be represented as finite state machines. We depict these finite state machines as state diagrams. We examine these state diagrams to observe how a team/player reaches the final states of the sport, with a special focus on one final state –the final state which determines the winner. This exercise has been carried out for the following sports: Hurdles, Track, Shot Put, Long Jump, Bowling, Badminton, Pacman and Weightlifting (Snatch). Based on our observations of how this final state of winning is achieved, we propose a categorization of sports.

Keywords: sport classification, sport modelling, ontology, automata theory

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Authors: Hassan Gana Abdullahi, Michael A. Fullen, David Oloke

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Drought poses an enormous global threat to sustainable development and is expected to increase with global climate change. Drought and desertification are major problems in Yobe State (north-east Nigeria). This investigation aims to develop a workable framework and management tool for drought mitigation in Yobe State. Mixed methods were employed during the study and additional qualitative information was gathered through Focus Group Discussions (FGD). Data on socio-economic impacts of drought were thus collected via both questionnaire surveys and FGD. In all, 1,040 questionnaires were distributed to farmers in the State and 721 were completed, representing a return rate of 69.3%. Data analysis showed that 97.9% of respondents considered themselves to be drought victims, whilst 69.3% of the respondents were unemployed and had no other means of income, except through rain-fed farming. Developing a viable and holistic approach to drought mitigation is crucial, to arrest and hopefully reverse environment degradation. Analysed data will be used to develop an integrated framework for drought mitigation and management in Yobe State. This paper introduces the socio-economic and environmental effects of drought in Yobe State.

Keywords: drought, climate change, mitigation, management, Yobe State

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Authors: Mengmeng Xiao

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The study examines the proactive promotion of feminist agendas by states experiencing prolonged one-party dominance, with a specific focus on Japan. Through a case study approach, it explores why leaders of the dominant party, the Liberal Democratic Party (LDP), actively endorse women-friendly initiatives. The findings reveal three primary motivations: 1) the adoption of women-friendly policies for legitimation, 2) the establishment or funding of women’s organizations for co-optation, and 3) the enhancement of women’s economic and employment rights for state-building purposes. These findings bridge theories across the democracy/autocracy spectrum, emphasizing the need to restructure the research framework on state feminism beyond the binary categorization of regime types. Additionally, they underscore the significance of acknowledging the discretion exercised by state officials, providing insights into instances where state feminism may fail in certain democratic contexts.

Keywords: state feminism, feminist policies, national machinery, regime types, political parties, Japan

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Authors: J. Prathap Kumar, G. Vaitheeswaran

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The present study investigates the role of ammonium and potassium ion in the electronic, bonding and optical properties of dinitramide salts due to their stability and non-toxic nature. A detailed analysis of bonding between NH₄ and K with dinitramide, optical transitions from the valence band to the conduction band, absorption spectra, refractive indices, reflectivity, loss function are reported. These materials are well known as oxidizers in solid rocket propellants. In the present work, we use full potential linear augmented plane wave (FP-LAPW) method which is implemented in the Wien2k package within the framework of density functional theory. The standard DFT functional local density approximation (LDA) and generalized gradient approximation (GGA) always underestimate the band gap by 30-40% due to the lack of derivative discontinuities of the exchange-correlation potential with respect to an occupation number. In order to get reliable results, one must use hybrid functional (HSE-PBE), GW calculations and Tran-Blaha modified Becke-Johnson (TB-mBJ) potential. It is very well known that hybrid functionals GW calculations are very expensive, the later methods are computationally cheap. The new developed TB-mBJ functionals use information kinetic energy density along with the charge density employed in DFT. The TB-mBJ functionals cannot be used for total energy calculations but instead yield very much improved band gap. The obtained electronic band gap at gamma point for both the ammonium dinitramide and potassium dinitramide are found to be 2.78 eV and 3.014 eV with GGA functional, respectively. After the inclusion of TB-mBJ, the band gap improved by 4.162 eV for potassium dinitramide and 4.378 eV for ammonium dinitramide. The nature of the band gap is direct in ADN and indirect in KDN. The optical constants such as dielectric constant, absorption, and refractive indices, birefringence values are presented. Overall as there are no experimental studies we present the improved band gap with TB-mBJ functional following with optical properties.

Keywords: ammonium dinitramide, potassium dinitramide, DFT, propellants

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Authors: Akeem Akinboro, Bala Alhaj Kegun

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Haemoglobinopathy is a genetic disorder that has the potentiality to cause death of individuals in whom both the alpha (α) and beta (β) globin chains of the haemoglobin molecule are defective due to mutations in their genes. The haemoglobin genotype variants among some residents of Niger state, Nigeria, were determined using the secondary data available at Bida, Minna and Kotangora general hospitals of the state. A total of 1,639 data, representing 434, 655 and 550, collected from the outside patients who visited the medical laboratory units of the three general hospitals, respectively, over five years period (2015-2020) were analyzed into gene frequency, sex and age to determine their haemoglobin genotypes status. More males (51.6 – 58.7%) than females (41.3 – 48.4%) visited the three hospitals during the period covered and most of the patients were between 11 - 20 years old. The frequency of HbA allele in the human population was 0.72, 0.65, 0.68 for Bida, Minna and Kotangora, respectively, while it was 0.25, 0.29 and 0.28 for HbS allele. The HbC allele was prevalent at 0.03, 0.06 and 0.05 among the human population in Bida, Minna and Kotangora cities of Niger state. In overall, the prevalence of HbA, HbS and HbC alleles in Niger state of Nigeria was 0.68, 0.28 and 0.05. Minna being the capital city of Niger state and the most populous among the three cities in the state seems to have influx of more people who are carriers of abnormal haemoglobin genotypes which has resulted to higher frequency of HbS and HbC than those of the other two cities in this study. These results show that the pattern of haemoglobin genotypes frequency of Kontagora could be a prediction for the whole of Niger state. It is therefore necessary and important to take screening of blood for haemoglobin genotype serious among intending couples to prevent and reduce the possibility of having increase in the number of people with abnormal haemoglobin genotypes in the state.

Keywords: haemoglobin, genotype, niger state, gene frequency, general hospitals

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Authors: Morteza Keshavarz

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In this work, using density functional theory (DFT) thermodynamic stability and quantum molecular descriptors of cyclophoshphamide (an anticancer drug)-functionalized zigzag (8,0) CNT, armchair (4,4) CNT and nanocone complexes in water, for two attachment namely the sidewall and tip, is considered. Calculation of the total electronic energy (Et) and binding energy (Eb) of all complexes indicates that the most thermodynamic stability belongs to the sidewall-attachment of cyclophosphamide into functional nanocone. On the other hand, results from chemical hardness show that drug-functionalized zigzag (8,0) and armchair (4,4) complexes in the tip-attachment configuration possess the smallest and greatest chemical hardness, respectively. By computing the solvation energy, it is found that the solution of the drug and all complexes are spontaneous in water. Furthermore, chirality, type of nanovector (nanotube or nanocone), or attachment configuration have no effects on solvation energy of complexes.

Keywords: carbon nanotube, drug delivery, cyclophosphamide drug, density functional theory (DFT)

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Authors: Prathmesh Vikas Patil, Yashaswini Lomte Patil

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Laminated composite materials have considerable attention in various engineering applications due to their exceptional strength-to-weight ratio and mechanical properties. The analysis of laminated composite plates in three-dimensional (3D) elasticity is a complex problem, as it requires accounting for the orthotropic anisotropic nature of the material and the interactions between multiple layers. Conventional approaches, such as the classical plate theory, provide simplified solutions but are limited in performing exact analysis of the plate. To address such a challenge, the state space method emerges as a powerful numerical technique for modeling the behavior of laminated composites in 3D. The state-space method involves transforming the governing equations of elasticity into a state-space representation, enabling the analysis of complex structural systems in a systematic manner. Here, an effort is made to perform a 3D elasticity analysis of plates with cross-ply and angle-ply laminates using the state space approach. The state space approach is used in this study as it is a mixed formulation technique that gives the displacements and stresses simultaneously with the same level of accuracy.

Keywords: cross ply laminates, angle ply laminates, state space method, three-dimensional elasticity analysis

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Authors: I. K. Adamu, J. O. Adefila

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The paper examines the challenges of irrigated tomato growers in Kano State. Materials used for the study are sourced from newspapers, books, internet and field surveys. Questionnaires were also used to sample the opinion of the tomato farmers in the state. The purposive and snow ball sampling techniques were used to select knowledgeable individual farmers in the study areas. The sample size was based on a five percent (0.05) of the identified members of tomato farmers. Data analysis was achieved using cross-tabulation, percentage, and SWOT analysis. The study reveals that irrigated tomato farmers in Kano State faces a lot of challenges. The study offers some recommendations such as establishment of storage facilities on ground, establishment of processing industries in the state, and introduction of high yield varieties of tomato seeds instead of the outdated UC82B.

Keywords: SWOT, irrigated tomato production, tomato farmers, Nigeria

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Authors: Massimiliano Nastri

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The study examines the façade systems according to the constitutive and typological characters, as well as the functional and applicative requirements such as the expressive, constructive, and interactive criteria towards the environmental, perceptive, and energy conditions. The envelope systems are understood as instruments of mediation, interchange, and dynamic interaction between environmental conditions. The façades are observed for the sustainable concept of eco-efficient envelopes, selective and multi-purpose filters, adaptable and adjustable according to the environmental performance.

Keywords: typologies of façades, environmental and energy sustainability, interaction and perceptive mediation, technical skins

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Authors: Murtala Aminu, Salisu Adamu Aliero, Adamu Muhammed

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Records are a vital asset in ensuring that the institution is governed effectively and efficiently, and is accountable to its staff, students and the community that it serves. The major purpose of this study was to assess record management of the registry department of Kebbi state University of science and technology Aliero. To be able to achieve this objective, research questions were formulated and answers obtained, which centered on records creation, record management policy, challenges facing records management. The review of related literature revealed that there is need for records to be properly managed and in doing so there is need for good records management policy that clearly spells out the various programs required for effective records management. Survey research method was used involving questionnaire, and observation. The findings revealed that the registry department of the University still has a long way to go with respect to day-today records management. The study recommended provision for adequate, modern, safe and functional storage facilities, sufficient and regular funding, recruitment of trained personnel, on the job training for existing staff, computerization of all units records, and uninterrupted power supply to all parts of the unit as a means of ensuring proper records management.

Keywords: records, management, records management policy, registry

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Authors: K. Shiba, T. Kaburagi, Y. Kurihara

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With global aging, people who require care, such as people with dementia (PwD), are increasing within many developed countries. And PwDs may wander and unconsciously set foot outdoors, it may lead serious accidents, such as, traffic accidents. Here, round-the-clock monitoring by caregivers is necessary, which can be a burden for the caregivers. Therefore, an automatic wandering detection system is required when an elderly person wanders outdoors, in which case the detection system transmits a ‘moving’ followed by an ‘absence’ state. In this paper, we focus on the transition from the ‘resting’ to the ‘absence’ state, via the ‘moving’ state as one of the wandering transitions. To capture the transition of the three states, our method based on the hidden Markov model (HMM) is built. Using our method, the restraint where the ‘resting’ state and ‘absence’ state cannot be transmitted to each other is applied. To validate our method, we conducted the experiment with 10 subjects. Our results show that the method can classify three states with 0.92 accuracy.

Keywords: wander, microwave Doppler sensor, respiratory frequency band, the state transition, hidden Markov model (HMM).

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Authors: Takashi Shimizu, Tomoaki Hashimoto

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Controlling the flow of fluids is a challenging problem that arises in many fields. Burgers’ equation is a fundamental equation for several flow phenomena such as traffic, shock waves, and turbulence. The optimal feedback control method, so-called model predictive control, has been proposed for Burgers’ equation. However, the model predictive control method is inapplicable to systems whose all state variables are not exactly known. In practical point of view, it is unusual that all the state variables of systems are exactly known, because the state variables of systems are measured through output sensors and limited parts of them can be only available. In fact, it is usual that flow velocities of fluid systems cannot be measured for all spatial domains. Hence, any practical feedback controller for fluid systems must incorporate some type of state estimator. To apply the model predictive control to the fluid systems described by Burgers’ equation, it is needed to establish a state estimation method for Burgers’ equation with limited measurable state variables. To this purpose, we apply unscented Kalman filter for estimating the state variables of fluid systems described by Burgers’ equation. The objective of this study is to establish a state estimation method based on unscented Kalman filter for Burgers’ equation. The effectiveness of the proposed method is verified by numerical simulations.

Keywords: observer systems, unscented Kalman filter, nonlinear systems, Burgers' equation

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Authors: Mikel Alonso López

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In the first decade of the twenty-first century, advanced imaging techniques began to be applied for neuroscience research. The Functional Magnetic Resonance Imaging (fMRI) is one of the most important and most used research techniques for the investigation of emotions, because of its ease to observe the brain areas that oxygenate when performing certain tasks. In this research, we make a review about the main research carried out on the influence of the emotions in the decision-making process that is exposed by using the fMRI.

Keywords: decision making, emotions, fMRI, consumer behaviour

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Authors: Alya A. Arabi

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Bioisosteres are functional groups that can be interchangeably used without affecting the potency of the drug. Bioisosteres have similar pharmacological properties. Bioisosterism is useful for modifying the physicochemical properties of a drug while obeying the Lipinski’s rules. Bioisosteres are key in optimizing the pharmacokinetic and pharmacodynamics properties of a drug. Tetrazole and carboxylate anions are non-classic bioisosteres. Density functional theory was used to obtain the wavefunction of the molecules and the optimized geometries. The quantum theory of atoms in molecules (QTAIM) was used to uncover the similarity of the average electron density in tetrazole and carboxylate anions. This similarity between the bioisosteres capped by a methyl group was valid despite the fact that the groups have different volumes, charges, energies, or electron populations. The biochemical correspondence of tetrazole and carboxylic acid was also determined to be a result of the similarity of the topography of the electrostatic potential (ESP). The ESP demonstrates the pharmacological and biochemical resemblance for a matching “key-and-lock” interaction.

Keywords: bioisosteres, carboxylic acid, density functional theory, electrostatic potential, tetrazole

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Authors: G. V. Novikov, V. S. Sivozhelezov, S. S. Kolesnikov, K. V. Shaitan

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The study reports about the influence of binding of orthosteric ligands as well as point mutations on the conformational dynamics of β-2-adrenoreceptor. Using molecular dynamics simulation we found that there was a little fraction of active states of the receptor in its apo (ligand free) ensemble corresponded to its constitutive activity. Analysis of MD trajectories indicated that such spontaneous activation of the receptor is accompanied by the motion in intracellular part of its alpha-helices. Thus receptor’s constitutive activity directly results from its conformational dynamics. On the other hand the binding of a full agonist resulted in a significant shift of the initial equilibrium towards its active state. Finally, the binding of the inverse agonist stabilized the receptor in its inactive state. It is likely that the binding of inverse agonists might be a universal way of constitutive activity inhibition in vivo. Our results indicate that ligand binding redistribute pre-existing conformational degrees of freedom (in accordance to the Monod-Wyman-Changeux-Model) of the receptor rather than cause induced fit in it. Therefore, the ensemble of biologically relevant receptor conformations is encoded in its spatial structure, and individual conformations from that ensemble might be used by the cell in conformity with the physiological behaviour.

Keywords: seven-transmembrane receptors, constitutive activity, activation, x-ray crystallography, principal component analysis, molecular dynamics simulation

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Authors: Angela Justina Kumalaputri

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Indonesia, as a maritime country, has abundant marine living resources yet has not been optimally utilized. So far, we only focusing on fisheries. In the other hand, Indonesia, as the country with the fourth longest coastline, is a very good cultivation place for microalgae. Microalgae can be diversified to many important products, such as food, fuel, pharmaceutical products, functional food, and cosmetics.This research is focusing on the literature study about types of microalgae as sources for functional foods (such as antioxidants), including the contents and the separation methods. The research methods which we use are: (1) Literature study about various microalgaes (2) Literature study about extractions using supercritical fluid of CO₂, which are free from toxic organic solvents, environmentally friendly, and safe for food products. Supercritical fluid extraction using CO₂ (low critical points: temperature at 31.1 oC and pressure at 72.9 bars) could be done at a low temperature which are suitable for temperature labile compounds, low energy, and faster extraction time compared with conventional method of extraction.

Keywords: antioxidants, supercritical fluid extraction, solvent-free extraction, microalgae

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Authors: Hassan Habibi, Hossein Soltani, Amir Moghadam, Najmeh Bakhshi

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The purpose of this study was to compare competitive state anxiety among elite and non-elite futsal players and its relationship with situational factors. 130 non-elite and 70 elite male futsal players participated in the study. Competitive State Anxiety Inventory-2 and situational factors Inventory were applied. Data was analyzed using one-way ANOVA and product moment correlation. Results showed there was significant difference between competitive state anxiety subscales (cognitive anxiety somatic anxiety & self-confidence) and situational factors among elite and non-elite futsal players (P<0.05) but there was no significant correlations between situational factors subscales among elite and non-elite futsal players (P<0.05).

Keywords: competitive state anxiety, situational factors, elite players, non-elite players

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