Search results for: generalized frequency division multiplexing

Authors: Hamed Alizadeh Dashagholi, Hossein Yousefi-Banaem, Mina Naeimi

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Current study established for EEG signal analysis in patients with language disorder. Language disorder can be defined as meaningful delay in the use or understanding of spoken or written language. The disorder can include the content or meaning of language, its form, or its use. Here we applied Z-score, power spectrum, and coherence methods to discriminate the language disorder data from healthy ones. Power spectrum of each channel in alpha, beta, gamma, delta, and theta frequency bands was measured. In addition, intra hemispheric Z-score obtained by scoring algorithm. Obtained results showed high Z-score and power spectrum in posterior regions. Therefore, we can conclude that peoples with language disorder have high brain activity in frontal region of brain in comparison with healthy peoples. Results showed that high coherence correlates with irregularities in the ERP and is often found during complex task, whereas low coherence is often found in pathological conditions. The results of the Z-score analysis of the brain dynamics showed higher Z-score peak frequency in delta, theta and beta sub bands of Language Disorder patients. In this analysis there were activity signs in both hemispheres and the left-dominant hemisphere was more active than the right.

Keywords: EEG, electroencephalography, coherence methods, language disorder, power spectrum, z-score.

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Authors: A. A. Vasin, N. V. Klassen, A. M. Likhter

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Water suspensions of in-organic (metals and oxides) and organic nano-objects (chitozan and collagen) were subjected to the treatment of direct and alternative electrical fields. In addition to quasi-periodical spatial patterning resonance-like performance of spatial distributions of these suspensions has been found at low frequencies of alternating electrical field. These resonances are explained as the result of creation of equilibrium states of groups of charged nano-objects with opposite signs of charges at the interparticle distances where the forces of Coulomb attraction are compensated by the repulsion forces induced by relatively negative polarization of hydrated regions surrounding the nanoparticles with respect to pure water. The low frequencies of these resonances are explained by comparatively big distances between the particles and their big masses with t\respect to masses of atoms constituting molecules with high resonance frequencies. These new resonances open a new approach to detailed modeling and understanding of mechanisms of the influence of electrical fields on the functioning of internal organs of living organisms at the level of cells and neurons.

Keywords: Bio-polymers, chitosan, collagen, nanoparticles, coulomb attraction, polarization repulsion, periodical patterning, electrical low frequency resonances, transformations.

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Authors: Chinnaiah Madduri, Raghu V. Prakash

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This paper presents the results of corrosion fatigue crack growth behaviour of a Ni-Cr-Mn steel commonly used in marine applications. The effect of mechanical variables such as frequency and load ratio on fatigue crack growth rate at various stages has been studied using compact tension (C(T)) specimens along the rolling direction of steel plate under 3.5% saturated NaCl aqueous environment. The significance of crack closure on corrosion fatigue, and the validity of Elber-s empirical linear crack closure model with the ASTM compliance offset method have been examined. Fatigue crack growth rate is higher and threshold stress intensities are lower in aqueous environment compared to the lab air conditions. It is also observed that the crack growth rate increases at lower frequencies. The higher stress ratio promotes the crack growth. The effect of oxidization and corrosion pit formation is very less as the stress ratio is increased. It is observed that as stress ratios are increased, the Elber-s crack closure model agrees well with the crack closure estimated by the ASTM compliance offset method for tests conducted at 5Hz frequency compared to tests conducted at 1Hz in corrosive environment.

Keywords: Corrosion fatigue, oxide induced crack closure, Elber's crack closure, ASTM compliance offset method.

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Authors: M. Sadeghi, H. Pezeshk, R. Tusserkani, A. Sharifi Zarchi, A. Malekpour, M. Foroughmand, S. Goliaei, M. Totonchi, N. Ansari–Pour

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The role and relative importance of intrinsic and extrinsic factors in the development of complex diseases such as cancer still remains a controversial issue. Determining the amount of variation explained by these factors needs experimental data and statistical models. These models are nevertheless based on the occurrence and accumulation of random mutational events during stem cell division, thus rendering cancer development a stochastic outcome. We demonstrate that not only individual genome sequencing is uninformative in determining cancer risk, but also assigning a unique genome sequence to any given individual (healthy or affected) is not meaningful. Current whole-genome sequencing approaches are therefore unlikely to realize the promise of personalized medicine. In conclusion, since genome sequence differs from cell to cell and changes over time, it seems that determining the risk factor of complex diseases based on genome sequence is somewhat unrealistic, and therefore, the resulting data are likely to be inherently uninformative.

Keywords: Cancer risk, extrinsic factors, genome sequencing, intrinsic factors.

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Authors: Viet-Hung Truong, Seung-Eock Kim

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This paper presents a robust software package for practical advanced analysis of space steel framed structures. The pre- and post-processors of the presented software package are coded in the C++ programming language while the solver is written by using the FORTRAN programming language. A user-friendly graphical interface of the presented software is developed to facilitate the modeling process and result interpretation of the problem. The solver employs the stability functions for capturing the second-order effects to minimize modeling and computational time. Both the plastic-hinge and fiber-hinge beam-column elements are available in the presented software. The generalized displacement control method is adopted to solve the nonlinear equilibrium equations.

Keywords: Advanced analysis, beam-column, fiber-hinge, plastic hinge, steel frame.

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Authors: N. Mamode Khan, V. Jowaheer

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Number of breakdowns experienced by a machinery is a highly under-dispersed count random variable and its value can be attributed to the factors related to the mechanical input and output of that machinery. Analyzing such under-dispersed count observations as a function of the explanatory factors has been a challenging problem. In this paper, we aim at estimating the effects of various factors on the number of breakdowns experienced by a passenger car based on a study performed in Mauritius over a year. We remark that the number of passenger car breakdowns is highly under-dispersed. These data are therefore modelled and analyzed using Com-Poisson regression model. We use quasi-likelihood estimation approach to estimate the parameters of the model. Under-dispersion parameter is estimated to be 2.14 justifying the appropriateness of Com-Poisson distribution in modelling under-dispersed count responses recorded in this study.

Keywords: Breakdowns, under-dispersion, com-poisson, generalized linear model, quasi-likelihood estimation

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Authors: Fu E. Tang, Daoyi Chen

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Experimental investigations were carried out in the Manchester Tidal flow Facility (MTF) to study the flow patterns in the region around and adjacent to a hypothetical headland in tidal (oscillatory) ambient flow. The Planar laser-induced fluorescence (PLIF) technique was used for visualization, with fluorescent dye released at specific points around the headland perimeter and in its adjacent recirculation zone. The flow patterns can be generalized into the acceleration, stable flow and deceleration stages for each halfcycle, with small variations according to location, which are more distinct for low Keulegan-Carpenter number (KC) cases. Flow patterns in the mixing region are unstable and complex, especially in the recirculation zone. The flow patterns are in agreement with previous visualizations, and support previous results in steady ambient flow. It is suggested that the headland lee could be a viable location for siting of pollutant outfalls.

Keywords: Planar laser-induced Fluorescence, recirculation zone, tidal flow, wake flows

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Authors: Adnan Z. Mkhelif

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Grammatical collocations (GCs) are word combinations containing a preposition or a grammatical structure, such as an infinitive (e.g. smile at, interested in, easy to learn, etc.). Such collocations tend to be difficult for Iraqi EFL university students (IUS) to master. To help address this problem, it is important to identify the factors causing it. This study aims at investigating the effects of L2 proficiency, frequency of GCs and their transparency on IUSs’ productive knowledge of GCs. The study involves 112 undergraduate participants with different proficiency levels, learning English in formal contexts in Iraq. The data collection instruments include (but not limited to) a productive knowledge test (designed by the researcher using the British National Corpus (BNC)), as well as the grammar part of the Oxford Placement Test (OPT). The study findings have shown that all the above-mentioned factors have significant effects on IUSs’ productive knowledge of GCs. In addition to establishing evidence of which factors of L2 learning might be relevant to learning GCs, it is hoped that the findings of the present study will contribute to more effective methods of teaching that can better address and help overcome the problems IUSs encounter in learning GCs. The study is thus hoped to have significant theoretical and pedagogical implications for researchers, syllabus designers as well as teachers of English as a foreign/second language.

Keywords: Corpus linguistics, frequency, grammatical collocations, L2 vocabulary learning, productive knowledge, proficiency, transparency.

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Authors: Dursun Aydın

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In this paper, estimation of the linear regression model is made by ordinary least squares method and the partially linear regression model is estimated by penalized least squares method using smoothing spline. Then, it is investigated that differences and similarity in the sum of squares related for linear regression and partial linear regression models (semi-parametric regression models). It is denoted that the sum of squares in linear regression is reduced to sum of squares in partial linear regression models. Furthermore, we indicated that various sums of squares in the linear regression are similar to different deviance statements in partial linear regression. In addition to, coefficient of the determination derived in linear regression model is easily generalized to coefficient of the determination of the partial linear regression model. For this aim, it is made two different applications. A simulated and a real data set are considered to prove the claim mentioned here. In this way, this study is supported with a simulation and a real data example.

Keywords: Partial Linear Regression Model, Linear RegressionModel, Residuals, Deviance, Smoothing Spline.

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Authors: Yong Zhao, Jian He, Cheng Zhang

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Cardiovascular disease resulting from hypertension poses a significant threat to human health, and early detection of hypertension can potentially save numerous lives. Traditional methods for detecting hypertension require specialized equipment and are often incapable of capturing continuous blood pressure fluctuations. To address this issue, this study starts by analyzing the principle of heart rate variability (HRV) and introduces the utilization of sliding window and power spectral density (PSD) techniques to analyze both temporal and frequency domain features of HRV. Subsequently, a hypertension prediction network that relies on HRV is proposed, combining Resnet, attention mechanisms, and a multi-layer perceptron. The network leverages a modified ResNet18 to extract frequency domain features, while employing an attention mechanism to integrate temporal domain features, thus enabling auxiliary hypertension prediction through the multi-layer perceptron. The proposed network is trained and tested using the publicly available SHAREE dataset from PhysioNet. The results demonstrate that the network achieves a high prediction accuracy of 92.06% for hypertension, surpassing traditional models such as K Near Neighbor (KNN), Bayes, Logistic regression, and traditional Convolutional Neural Network (CNN).

Keywords: Feature extraction, heart rate variability, hypertension, residual networks.

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Authors: Abolhassan Razminia, Mohammad-Ali Sadrnia

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Chua’s circuit is one of the most important electronic devices that are used for Chaos and Bifurcation studies. A central role of secure communication is devoted to it. Since the adaptive control is used vastly in the linear systems control, here we introduce a new trend of application of adaptive method in the chaos controlling field. In this paper, we try to derive a new adaptive control scheme for Chua’s circuit controlling because control of chaos is often very important in practical operations. The novelty of this approach is for sake of its robustness against the external perturbations which is simulated as an additive noise in all measured states and can be generalized to other chaotic systems. Our approach is based on Lyapunov analysis and the adaptation law is considered for the feedback gain. Because of this, we have named it NAFT (Nonlinear Adaptive Feedback Technique). At last, simulations show the capability of the presented technique for Chua’s circuit.

Keywords: Chaos, adaptive control, nonlinear control, Chua's circuit.

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Authors: U.K. Saha, L.K. Arora

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The multiindex Mittag-Leffler (M-L) function and the multiindex Dzrbashjan-Gelfond-Leontiev (D-G-L) differentiation and integration play a very pivotal role in the theory and applications of generalized fractional calculus. The object of this paper is to investigate the relations that exist between the Riemann-Liouville fractional calculus and multiindex Dzrbashjan-Gelfond-Leontiev differentiation and integration with multiindex Mittag-Leffler function.

Keywords: Multiindex Mittag-Leffler function, Multiindex Dzrbashjan-Gelfond-Leontiev differentiation and integration, Riemann-Liouville fractional integrals and derivatives.

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Authors: Nurul Liyana Abdul Aziz, Nur Aidya Hanum Aizam

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Course timetabling problems occur every semester in a university which includes the allocation of resources (subjects, lecturers and students) to a number of fixed rooms and timeslots. The assignment is carried out in a way such that there are no conflicts within rooms, students and lecturers, as well as fulfilling a range of constraints. The constraints consist of rules and policies set up by the universities as well as lecturers’ and students’ preferences of courses to be allocated in specific timeslots. This paper specifically focuses on the preferences of the course timetabling problem in one of the public universities in Malaysia. The demands will be considered into our existing mathematical model to make it more generalized and can be used widely. We have distributed questionnaires to a number of lecturers and students of the university to investigate their demands and preferences for their desired course timetable. We classify the preferences thus converting them to construct one mathematical model that can produce such timetable.

Keywords: University course timetabling problem, integer programming, preferences, constraints.

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Authors: Zhao Jing, Bai Yongqing, Shi Qiaofang, Zang Yang, Zhang Huaihao

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Advances in software technology enable the computational chemistry to be commonly applied in various research fields, especially in pedagogy. Thus, in order to expand and improve experimental instructions of computational chemistry for undergraduates, we designed an introductory experiment—research on acrylamide molecular structure and physicochemical properties. Initially, students construct molecular models of acrylamide and polyacrylamide in Gaussian and Materials Studio software respectively. Then, the infrared spectral data, atomic charge and molecular orbitals of acrylamide as well as solvation effect of polyacrylamide are calculated to predict their physicochemical performance. At last, rheological experiments are used to validate these predictions. Through the combination of molecular simulation (performed on Gaussian, Materials Studio) with experimental verification (rheology experiment), learners have deeply comprehended the chemical nature of acrylamide and polyacrylamide, achieving good learning outcomes.

Keywords: Upper-division undergraduate, computer-based learning, laboratory instruction, amides, molecular modeling, spectroscopy.

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Authors: Roman Major, Klaudia Trembecka-Wojciga, Juergen Markus Lackner, Boguslaw Major

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The future and the development of science is therefore seen in interdisciplinary areas such as biomedical engineering. Selfassembled structures, similar to stem cell niches would inhibit fast division process and subsequently capture the stem cells from the blood flow. By means of surface topography and the stiffness as well as microstructure progenitor cells should be differentiated towards the formation of endothelial cells monolayer which effectively will inhibit activation of the coagulation cascade. The idea of the material surface development met the interest of the clinical institutions, which support the development of science in this area and are waiting for scientific solutions that could contribute to the development of heart assist systems. This would improve the efficiency of the treatment of patients with myocardial failure, supported with artificial heart assist systems. Innovative materials would enable the redesign, in the post project activity, construction of ventricular heart assist.

Keywords: Bio-inspired materials, electron microscopy, haemocompatibility, niche-like structures, thin coatings.

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Authors: Hazem M. El-Bakry

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In this paper a new fast simplification method is presented. Such method realizes Karnough map with large number of variables. In order to accelerate the operation of the proposed method, a new approach for fast detection of group of ones is presented. Such approach implemented in the frequency domain. The search operation relies on performing cross correlation in the frequency domain rather than time one. It is proved mathematically and practically that the number of computation steps required for the presented method is less than that needed by conventional cross correlation. Simulation results using MATLAB confirm the theoretical computations. Furthermore, a powerful solution for realization of complex functions is given. The simplified functions are implemented by using a new desigen for neural networks. Neural networks are used because they are fault tolerance and as a result they can recognize signals even with noise or distortion. This is very useful for logic functions used in data and computer communications. Moreover, the implemented functions are realized with minimum amount of components. This is done by using modular neural nets (MNNs) that divide the input space into several homogenous regions. Such approach is applied to implement XOR function, 16 logic functions on one bit level, and 2-bit digital multiplier. Compared to previous non- modular designs, a clear reduction in the order of computations and hardware requirements is achieved.

Keywords: Boolean Functions, Simplification, KarnoughMap, Implementation of Logic Functions, Modular NeuralNetworks.

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Authors: Hazem M. El-Bakry

Abstract:

In this paper a new fast simplification method is presented. Such method realizes Karnough map with large number of variables. In order to accelerate the operation of the proposed method, a new approach for fast detection of group of ones is presented. Such approach implemented in the frequency domain. The search operation relies on performing cross correlation in the frequency domain rather than time one. It is proved mathematically and practically that the number of computation steps required for the presented method is less than that needed by conventional cross correlation. Simulation results using MATLAB confirm the theoretical computations. Furthermore, a powerful solution for realization of complex functions is given. The simplified functions are implemented by using a new desigen for neural networks. Neural networks are used because they are fault tolerance and as a result they can recognize signals even with noise or distortion. This is very useful for logic functions used in data and computer communications. Moreover, the implemented functions are realized with minimum amount of components. This is done by using modular neural nets (MNNs) that divide the input space into several homogenous regions. Such approach is applied to implement XOR function, 16 logic functions on one bit level, and 2-bit digital multiplier. Compared to previous non- modular designs, a clear reduction in the order of computations and hardware requirements is achieved.

Keywords: Boolean functions, simplification, Karnough map, implementation of logic functions, modular neural networks.

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Authors: M. Asato, C. Liu, N. Fujima, T. Hoshino, Y. Chen, T. Mohri

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We study the temperature dependence of the interaction energies (IEs) of X (=Ru, Rh) impurities in Pd, due to the Fermi-Dirac (FD) distribution and the thermal vibration effect by the Debye-Grüneisen model. The n-body (n=2~4) IEs among X impurities in Pd, being used to calculate the internal energies in the free energies of the Pd-rich PdX alloys, are determined uniquely and successively from the lower-order to higher-order, by the full-potential Korringa-Kohn-Rostoker Green’s function method (FPKKR), combined with the generalized gradient approximation in the density functional theory. We found that the temperature dependence of IEs due to the FD distribution, being usually neglected, is very important to reproduce the X-concentration dependence of the observed solvus temperatures of the Pd-rich PdX (X=Ru, Rh) alloys.

Keywords: Full-potential KKR-Green’s function method, Fermi-Dirac distribution, GGA, phase diagram of Pd-rich PdX (X=Ru, Rh) alloys, thermal vibration effect.

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Authors: Hemashree Bordoloi, Kandarpa Kumar Sarma

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Rotation or tilt present in an image capture by digital means can be detected and corrected using Artificial Neural Network (ANN) for application with a Face Recognition System (FRS). Principal Component Analysis (PCA) features of faces at different angles are used to train an ANN which detects the rotation for an input image and corrected using a set of operations implemented using another system based on ANN. The work also deals with the recognition of human faces with features from the foreheads, eyes, nose and mouths as decision support entities of the system configured using a Generalized Feed Forward Artificial Neural Network (GFFANN). These features are combined to provide a reinforced decision for verification of a person-s identity despite illumination variations. The complete system performing facial image rotation detection, correction and recognition using re-enforced decision support provides a success rate in the higher 90s.

Keywords: Rotation, Face, Recognition, ANN.

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Authors: Yang Zhou, Kangfeng Zheng, Wei Ni, Ren Ping Liu

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Software-defined networking (SDN) provides a solution for scalable network framework with decoupled control and data plane. However, this architecture also induces a particular distributed denial-of-service (DDoS) attack that can affect or even overwhelm the SDN network. DDoS attack detection problem has to date been mostly researched as entropy comparison problem. However, this problem lacks the utilization of SDN, and the results are not accurate. In this paper, we propose a DDoS attack detection method, which interprets DDoS detection as a signature matching problem and is formulated as Earth Mover’s Distance (EMD) model. Considering the feasibility and accuracy, we further propose to define the cost function of EMD to be a generalized Kullback-Leibler divergence. Simulation results show that our proposed method can detect DDoS attacks by comparing EMD values with the ones computed in the case without attacks. Moreover, our method can significantly increase the true positive rate of detection.

Keywords: DDoS detection, EMD, relative entropy, SDN.

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Authors: R.Mostafaei, A.Habiboghli, M.R.Meybodi

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In distributed resource allocation a set of agents must assign their resources to a set of tasks. This problem arises in many real-world domains such as distributed sensor networks, disaster rescue, hospital scheduling and others. Despite the variety of approaches proposed for distributed resource allocation, a systematic formalization of the problem, explaining the different sources of difficulties, and a formal explanation of the strengths and limitations of key approaches is missing. We take a step towards this goal by using a formalization of distributed resource allocation that represents both dynamic and distributed aspects of the problem. In this paper we present a new idea for target tracking in sensor networks and compare it with previous approaches. The central contribution of the paper is a generalized mapping from distributed resource allocation to DDCSP. This mapping is proven to correctly perform resource allocation problems of specific difficulty. This theoretical result is verified in practice by a simulation on a realworld distributed sensor network.

Keywords: Distributed CSP, Target Tracking, Sensor Network

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Authors: Alhaji M. H Conteh, Xiangbin Yan, Alfred V Gborie

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The crop rice is the staple food of most Sierra Leone with no close substitute. However, its cultivation has been on its last legs over the years. The decline in the domestic rice cultivation has had vicious socio-economic implications such as hiking consumer prices, balance of payment dilemmas with debt burden. The objective of this study is thus, to assess the effect of the shift of rural labour towards non-agricultural sectors on rice cultivation. The tools utilized for analyzing the problem under consideration involved a thorough descriptive statistics and generalized linear model using OLS technique. Increased rural population was established positive and significant in affecting rice cultivation. Fertilizer utilization was insignificant in rice cultivation. For reducing the shift of rural labor force towards nonagricultural sectors, the government should make the agricultural sector very lucrative.

Keywords: Regression Model, Rice Cultivation, Rural Migration, Sierra Leone.

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Authors: Alireza Tavakolinia

Abstract:

In order to understand the role of the injured party's fault in dividing liability, we studied its historical background. In common law, the traditional contributory negligence rule was a complete defense. Then the legislature and judicial procedure modified that rule to one of apportionment. In Islamic law, too, the Action rule was at first used when the injured party was the sole cause, but jurists expanded the scope of this rule, so this rule was used in cases where both the injured party's fault and that of the other party are involved. There are some popular approaches for apportionment of damages. Some common law countries like Britain had chosen ‘the causal potency approach’ and ‘fixed apportionment’. Islamic countries like Iran have chosen both ‘the relative blameworthiness’ and ‘equal apportionment’ approaches. The article concludes that both common law and Islamic law believe in the division of responsibility between a wrongdoer claimant and the defendant. In contrast, in the apportionment of responsibility, Islamic law mostly believes in equal apportionment that is way easier and saves time and money, but common law legal systems have chosen the causal potency approach which is more complicated than the rival approach but is fairer.

Keywords: Contributory negligence, common law, Islamic Law, Tort Law.

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Authors: Tariq T. Darabseh

Abstract:

The transient thermoelastic response of thick hollow cylinder made of functionally graded material under thermal loading is studied. The generalized coupled thermoelasticity based on the Green-Lindsay model is used. The thermal and mechanical properties of the functionally graded material are assumed to be varied in the radial direction according to a power law variation as a function of the volume fractions of the constituents. The thermal and elastic governing equations are solved by using Galerkin finite element method. All the finite element calculations were done by using commercial finite element program FlexPDE. The transient temperature, radial displacement, and thermal stresses distribution through the radial direction of the cylinder are plotted.

Keywords: Finite element method, thermal stresses, Green-Lindsay theory, functionally graded material.

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Authors: K. Jayakumar, S. Thangavel

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In this paper proposed the effective fault detection of industrial drives by using Biorthogonal Posterior Vibration Signal-Data Probabilistic Wavelet Neural Network (BPPVS-WNN) system. This system was focused to reducing the current flow and to identify faults with lesser execution time with harmonic values obtained through fifth derivative. Initially, the construction of Biorthogonal vibration signal-data based wavelet transform in BPPVS-WNN system localizes the time and frequency domain. The Biorthogonal wavelet approximates the broken bearing using double scaling and factor, identifies the transient disturbance due to fault on induction motor through approximate coefficients and detailed coefficient. Posterior Probabilistic Neural Network detects the final level of faults using the detailed coefficient till fifth derivative and the results obtained through it at a faster rate at constant frequency signal on the industrial drive. Experiment through the Simulink tool detects the healthy and unhealthy motor on measuring parametric factors such as fault detection rate based on time, current flow rate, and execution time.

Keywords: Biorthogonal Wavelet Transform, Posterior Probabilistic Neural Network, Induction Motor.

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Authors: Jason Sheng-Hong Tsai, Faezeh Ebrahimzadeh, Min-Ching Chung, Shu-Mei Guo, Leang-San Shieh, Tzong-Jiy Tsai, Li Wang

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In this paper, we first construct a new state and disturbance estimator using discrete-time proportional plus integral observer to estimate the system state and the unknown external disturbance for the discrete-time system with an input-to-output direct-feedthrough term. Then, the generalized optimal linear quadratic digital tracker design is applied to construct a proportional plus integral observer-based tracker for the system with an unknown external disturbance to have a desired tracking performance. Finally, a numerical simulation is given to demonstrate the effectiveness of the new application of our proposed approach.

Keywords: Optimal linear quadratic tracker, proportional plus integral observer, state estimator, disturbance estimator.

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Authors: S. Kavitha, Nirmala P. Ratchagar

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This paper presents the novel deterministic dynamic programming approach for solving optimization problem with quadratic objective function with linear equality and inequality constraints. The proposed method employs backward recursion in which computations proceeds from last stage to first stage in a multi-stage decision problem. A generalized recursive equation which gives the exact solution of an optimization problem is derived in this paper. The method is purely analytical and avoids the usage of initial solution. The feasibility of the proposed method is demonstrated with a practical example. The numerical results show that the proposed method provides global optimum solution with negligible computation time.

Keywords: Backward recursion, Dynamic programming, Multi-stage decision problem, Quadratic objective function.

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Authors: T. Zergoug, S.H. Abaidia, A. Nedjar, M. Y. Mokeddem

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Physical properties of uranium dinitride (UN2) were investigated in detail using first principle calculations based on density functional theory (DFT). To study the strong correlation effects due to 5f uranium valence electrons, the on-site coulomb interaction correction U via the Hubbard-like term (DFT+U) was employed. The UN2 structural, mechanical and thermodynamic properties were calculated within DFT and Various U of DFT+U approach. The Perdew–Burke–Ernzerhof (PBE.5.2) version of the generalized gradient approximation (GGA) is used to describe the exchange-correlation with the projector-augmented wave (PAW) pseudo potentials. A comparative study shows that results are improved by using the Hubbard formalism for a certain U value correction like the structural parameter. For some physical properties the variation versus Hubbard-U is strong like Young modulus but for others it is weakly noticeable such as bulk modulus. We noticed also that from U=7.5 eV, elastic results don’t agree with the cubic cell because of the C44 values which turn out to be negative.

Keywords: Ab initio, bulk modulus, DFT, DFT + U.

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Authors: R. C. J. Mphahlele, K. Bolton, H. Kasaini

Abstract:

Empirical force fields and density functional theory (DFT) was used to study the binding energies and structures of methylamine on the surface of activated carbons (ACs). This is a first step in studying the adsorption of alkyl amines on the surface of functionalized ACs. The force fields used were Dreiding (DFF), Universal (UFF) and Compass (CFF) models. The generalized gradient approximation with Perdew Wang 91 (PW91) functional was used for DFT calculations. In addition to obtaining the aminecarboxylic acid adsorption energies, the results were used to establish reliability of the empirical models for these systems. CFF predicted a binding energy of -9.227 (kcal/mol) which agreed with PW91 at - 13.17 (kcal/mol), compared to DFF 0 (kcal/mol) and UFF -0.72 (kcal/mol). However, the CFF binding energies for the amine to ester and ketone disagreed with PW91 results. The structures obtained from all models agreed with PW91 results.

Keywords: Activated Carbons, Binding energy, DFT, Force fields.

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Authors: Bakhtiar Ul Haq, R. Ahmed, A. Shaari, Mazmira Binti Mohamed, Nisar Ali

Abstract:

The capability of exploiting the electronic charge and spin properties simultaneously in a single material has made diluted magnetic semiconductors (DMS) remarkable in the field of spintronics. We report the designing of DMS based on zinc-blend ZnO doped with Cr impurity. The full potential linearized augmented plane wave plus local orbital FP-L(APW+lo) method in density functional theory (DFT) has been adapted to carry out these investigations. For treatment of exchange and correlation energy, generalized gradient approximations have been used. Introducing Cr atoms in the matrix of ZnO has induced strong magnetic moment with ferromagnetic ordering at stable ground state. Cr:ZnO was found to favor the short range magnetic interaction that reflect tendency of Cr clustering. The electronic structure of ZnO is strongly influenced in the presence of Cr impurity atoms where impurity bands appear in the band gap.

Keywords: ZnO, Density functional theory, Diluted magnetic semiconductors, Ferromagnetic materials, FP-L(APW+lo).

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