Search results for: generalized regression

Authors: Takashi Kaburagi, Masashi Takenaka, Yosuke Kurihara, Takashi Matsumoto

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Major depressive disorder (MDD) is one of the most common mental illnesses today. It is believed to be caused by a combination of several factors, including stress. Stress can be quantitatively evaluated using the State-Trait Anxiety Inventory (STAI), one of the best indices to evaluate anxiety. Although STAI scores are widely used in applications ranging from clinical diagnosis to basic research, the scores are calculated based on a self-reported questionnaire. An objective evaluation is required because the subject may intentionally change his/her answers if multiple tests are carried out. In this article, we present a modified index called the “multi-channel Laterality Index at Rest (mc-LIR)” by recording the brain activity from a wider area of the frontal lobe using multi-channel functional near-infrared spectroscopy (fNIRS). The presented index aims to measure multiple positions near the F_pz defined by the international 10-20 system positioning. Using 24 subjects, the dependencies on the number of measuring points used to calculate the mc-LIR and its correlation coefficients with the STAI scores are reported. Furthermore, a simple linear regression was performed to estimate the STAI scores from mc-LIR. The cross-validation error is also reported. The experimental results show that using multiple positions near the Fpz will improve the correlation coefficients and estimation than those using only two positions.

Keywords: Stress, functional near-infrared spectroscopy, frontal lobe, state-trait anxiety inventory score.

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Authors: Tatjana Eitrich, Bruno Lang

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This work deals with aspects of support vector learning for large-scale data mining tasks. Based on a decomposition algorithm that can be run in serial and parallel mode we introduce a data transformation that allows for the usage of an expensive generalized kernel without additional costs. In order to speed up the decomposition algorithm we analyze the problem of working set selection for large data sets and analyze the influence of the working set sizes onto the scalability of the parallel decomposition scheme. Our modifications and settings lead to improvement of support vector learning performance and thus allow using extensive parameter search methods to optimize classification accuracy.

Keywords: Support Vector Machines, Shared Memory Parallel Computing, Large Data

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Authors: Aman Agarwal, Georg Klepp

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Impinging jets are used in various industrial areas as a cooling and drying technique. The current research is concerned with the means of improving the heat transfer for configurations with a minimum distance of the nozzle to the impingement surface. The impingement heat transfer is described using numerical methods over a wide range of parameters for an array of planar jets. These parameters include varying jet flow speed, width of nozzle, distance of nozzle, angle of the jet flow, velocity and geometry of the impingement surface. Normal pressure and shear stress are computed as additional parameters. Using dimensionless characteristic numbers the parameters and the results are correlated to gain generalized equations. The results demonstrate the effect of the investigated parameters on the flow.

Keywords: Heat Transfer Coefficient, Minimum distance jet impingement, Numerical simulation, Dimensionless coefficients.

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Authors: W. Wu, S. Utili

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Based on the kinematic approach of limit analysis, a full set of upper bound solutions for the stability of homogeneous rock slopes subjected to tension cracks are obtained. The generalized Hoek-Brown failure criterion is employed to describe the non-linear strength envelope of rocks. In this paper, critical failure mechanisms are determined for cracks of known depth but unspecified location, cracks of known location but unknown depth, and cracks of unspecified location and depth. It is shown that there is a nearly up to 50% drop in terms of the stability factors for the rock slopes intersected by a tension crack compared with intact ones. Tables and charts of solutions in dimensionless forms are presented for ease of use by practitioners.

Keywords: Hoek-Brown failure criterion, limit analysis, rock slope, tension cracks.

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Authors: A.K.M. Khaled Ahsan Talukder, Taibun Nessa, Kaushik Roy

Abstract:

The weight constrained shortest path problem (WCSPP) is one of most several known basic problems in combinatorial optimization. Because of its importance in many areas of applications such as computer science, engineering and operations research, many researchers have extensively studied the WCSPP. This paper mainly concentrates on the reduction of total search space for finding WCSP using some existing Genetic Algorithm (GA). For this purpose, some controlled schemes of genetic operators are adopted on list chromosome representation. This approach gives a near optimum solution with smaller elapsed generation than classical GA technique. From further analysis on the matter, a new generalized schema theorem is also developed from the philosophy of Holland-s theorem.

Keywords: Genetic Algorithm, Evolutionary Optimization, Multi Objective Optimization, Non-linear Schema Theorem, WCSPP.

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Authors: Shazalina Mat Zin, Ahmad Abd. Majid, Ahmad Izani Md. Ismail, Muhammad Abbas

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The generalized wave equation models various problems in sciences and engineering. In this paper, a new three-time level implicit approach based on cubic trigonometric B-spline for the approximate solution of wave equation is developed. The usual finite difference approach is used to discretize the time derivative while cubic trigonometric B-spline is applied as an interpolating function in the space dimension. Von Neumann stability analysis is used to analyze the proposed method. Two problems are discussed to exhibit the feasibility and capability of the method. The absolute errors and maximum error are computed to assess the performance of the proposed method. The results were found to be in good agreement with known solutions and with existing schemes in literature.

Keywords: Collocation method, Cubic trigonometric B-spline, Finite difference, Wave equation.

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Authors: Chan Weng Howe, Mohd Saberi Mohamad

Abstract:

Protein residue contact map is a compact representation of secondary structure of protein. Due to the information hold in the contact map, attentions from researchers in related field were drawn and plenty of works have been done throughout the past decade. Artificial intelligence approaches have been widely adapted in related works such as neural networks, genetic programming, and Hidden Markov model as well as support vector machine. However, the performance of the prediction was not generalized which probably depends on the data used to train and generate the prediction model. This situation shown the importance of the features or information used in affecting the prediction performance. In this research, support vector machine was used to predict protein residue contact map on different combination of features in order to show and analyze the effectiveness of the features.

Keywords: contact map, protein residue contact, support vector machine, protein structure prediction

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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: 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: 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: Shorena Pharjiani

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Present empirical paper investigates the relationship between FDI and economic growth by 10 selected industries in 10 Central and Eastern European countries from the period 1995 to 2012. Different estimation approaches were used to explore the connection between FDI and economic growth, for example OLS, RE, FE with and without time dummies. Obtained empirical results leads to some main consequences: First, the Central and East European countries (CEEC) attracted foreign direct investment, which raised the productivity of industries they entered in. It should be concluded that the linkage between FDI and output growth by industries is positive and significant enough to suggest that foreign firm’s participation enhanced the productivity of the industries they occupied. There had been an endogeneity problem in the regression and fixed effects estimation approach was used which partially corrected the regression analysis in order to make the results less biased. Second, it should be stressed that the results show that time has an important role in making FDI operational for enhancing output growth by industries via total factor productivity. Third, R&D positively affected economic growth and at the same time, it should take some time for research and development to influence economic growth. Fourth, the general trends masked crucial differences at the country level: over the last 20 years, the analysis of the tables and figures at the country level show that the main recipients of FDI of the 11 Central and Eastern European countries were Hungary, Poland and the Czech Republic. The main reason was that these countries had more open door policies for attracting the FDI. Fifth, according to the graphical analysis, while Hungary had the highest FDI inflow in this region, it was not reflected in the GDP growth as much as in other Central and Eastern European countries.

Keywords: Central and East European countries (CEEC), economic growth, FDI, panel data.

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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: S. Levitsky, R. Bergman

Abstract:

Fluid rheology may have essential impact on sound propagation in a liquid-filled pipe, especially, in a low frequency range. Rheological parameters of liquid are temperature-sensitive, which ultimately results in a temperature dependence of the wave speed and attenuation in the waveguide. The study is devoted to modeling of this effect at sound propagation in an elastic pipe with polymeric liquid, described by generalized Maxwell model with non-zero high-frequency viscosity. It is assumed that relaxation spectrum is distributed according to the Spriggs law; temperature impact on the liquid rheology is described on the basis of the temperature-superposition principle and activation theory. The dispersion equation for the waveguide, considered as a thin-walled tube with polymeric solution, is obtained within a quasi-one-dimensional formulation. Results of the study illustrate the influence of temperature on sound propagation in the system.

Keywords: Elastic tube, sound propagation, temperature effect, viscoelastic liquid.

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Authors: Alanoud Moraya Aldalan, Abdulaziz Almaleh

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A crucial part of maintaining a customer-oriented business in the telecommunications industry is understanding the reasons and factors that lead to customer churn. Competition between telecom companies has greatly increased in recent years, which has made it more important to understand customers’ needs in this strong market. For those who are looking to turn over their service providers, understanding their needs is especially important. Predictive churn is now a mandatory requirement for retaining customers in the telecommunications industry. Machine learning can be used to accomplish this. Churn Prediction has become a very important topic in terms of machine learning classification in the telecommunications industry. Understanding the factors of customer churn and how they behave is very important to building an effective churn prediction model. This paper aims to predict churn and identify factors of customers’ churn based on their past service usage history. Aiming at this objective, the study makes use of feature selection, normalization, and feature engineering. Then, this study compared the performance of four different machine learning algorithms on the Orange dataset: Logistic Regression, Random Forest, Decision Tree, and Gradient Boosting. Evaluation of the performance was conducted by using the F1 score and ROC-AUC. Comparing the results of this study with existing models has proven to produce better results. The results showed the Gradients Boosting with feature selection technique outperformed in this study by achieving a 99% F1-score and 99% AUC, and all other experiments achieved good results as well.

Keywords: Machine Learning, Gradient Boosting, Logistic Regression, Churn, Random Forest, Decision Tree, ROC, AUC, F1-score.

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Authors: B. L. Ho, L. Shi, D. F. Wang, V. C. T. Mok

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The brain’s functional connectivity while temporally non-stationary does express consistency at a macro spatial level. The study of stable resting state connectivity patterns hence provides opportunities for identification of diseases if such stability is severely perturbed. A mathematical model replicating the brain’s spatial connections will be useful for understanding brain’s representative geometry and complements the empirical model where it falls short. Empirical computations tend to involve large matrices and become infeasible with fine parcellation. However, the proposed analytical model has no such computational problems. To improve replicability, 92 subject data are obtained from two open sources. The proposed methodology, inspired by financial theory, uses multivariate regression to find relationships of every cortical region of interest (ROI) with some pre-identified hubs. These hubs acted as representatives for the entire cortical surface. A variance-covariance framework of all ROIs is then built based on these relationships to link up all the ROIs. The result is a high level of match between model and empirical correlations in the range of 0.59 to 0.66 after adjusting for sample size; an increase of almost forty percent. More significantly, the model framework provides an intuitive way to delineate between systemic drivers and idiosyncratic noise while reducing dimensions by more than 30 folds, hence, providing a way to conduct attribution analysis. Due to its analytical nature and simple structure, the model is useful as a standalone toolkit for network dependency analysis or as a module for other mathematical models.

Keywords: Functional magnetic resonance imaging, multivariate regression, network hubs, resting state functional connectivity.

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Authors: Xiaolei Hu, Enrico Ferrera, Riccardo Tomasi, Claudio Pastrone

Abstract:

Load Forecasting plays a key role in making today's and future's Smart Energy Grids sustainable and reliable. Accurate power consumption prediction allows utilities to organize in advance their resources or to execute Demand Response strategies more effectively, which enables several features such as higher sustainability, better quality of service, and affordable electricity tariffs. It is easy yet effective to apply Load Forecasting at larger geographic scale, i.e. Smart Micro Grids, wherein the lower available grid flexibility makes accurate prediction more critical in Demand Response applications. This paper analyses the application of short-term load forecasting in a concrete scenario, proposed within the EU-funded GreenCom project, which collect load data from single loads and households belonging to a Smart Micro Grid. Three short-term load forecasting techniques, i.e. linear regression, artificial neural networks, and radial basis function network, are considered, compared, and evaluated through absolute forecast errors and training time. The influence of weather conditions in Load Forecasting is also evaluated. A new definition of Gain is introduced in this paper, which innovatively serves as an indicator of short-term prediction capabilities of time spam consistency. Two models, 24- and 1-hour-ahead forecasting, are built to comprehensively compare these three techniques.

Keywords: Short-term load forecasting, smart micro grid, linear regression, artificial neural networks, radial basis function network, Gain.

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Authors: Sadhana Ghnayem

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This article examines the relationship between several socio-economic and background variables of Arab-Israeli families and their effect on the conflict management style of forcing, where teenage children are expected to obey their parents without questioning. The article explores the inter-generational gap and the desire of Arab-Israeli parents to force their teenage children to obey without questioning. The independent variables include: the sex of the parent, religion (Christian or Muslim), income of the parent, years of education of the parent, and the sex of the teenage child. We use the dependent variable of “Obedience Without Questioning” that is reported twice: by each of the parents as well as by the children. We circulated a questionnaire and collected data from a sample of 180 parents and their adolescent child living in the Galilee area during 2018. In this questionnaire we asked each of the parent and his/her teenage child about whether the latter is expected to follow the instructions of the former without questioning. The outcome of this article indicates, first, that Christian-Arab families are less authoritarian than Muslims families in demanding sheer obedience from their children. Second, female parents indicate more than male parents that their teenage child indeed obeys without questioning. Third, there is a negative correlation between the variable “Income” and “Obedience without Questioning.” Yet, the regression coefficient of this variable is close zero. Fourth, there is a positive correlation between years of education and obedience reported by the children. In other words, more educated parents are more likely to demand obedience from their children.  Finally, after running the regression, the study also found that the impact of the variables of religion as well as the sex of the child on the dependent variable of obedience is also significant at above 95 and 90%, respectively.

Keywords: Arab-Israeli parents, Obedience, Forcing, Inter-generational gap.

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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: Salah R. Al Zaidee, Ali S. Mahdi

Abstract:

Except for simple problems of statically determinate structures, optimum design problems in structural engineering have implicit objective functions where structural analysis and design are essential within each searching loop. With these implicit functions, the structural engineer is usually enforced to write his/her own computer code for analysis, design, and searching for optimum design among many feasible candidates and cannot take advantage of available software for structural analysis, design, and searching for the optimum solution. The meta-model is a regression model used to transform an implicit objective function into objective one and leads in turn to decouple the structural analysis and design processes from the optimum searching process. With the meta-model, well-known software for structural analysis and design can be used in sequence with optimum searching software. In this paper, the meta-model has been used to develop an explicit objective function for plane steel frames subjected to dead, live, and seismic forces. Frame topology is assumed as predefined based on architectural and functional requirements. Columns and beams sections and different connections details are the main design variables in this study. Columns and beams are grouped to reduce the number of design variables and to make the problem similar to that adopted in engineering practice. Data for the implicit objective function have been generated based on analysis and assessment for many design proposals with CSI SAP software. These data have been used later in SPSS software to develop a pure quadratic nonlinear regression model for the explicit objective function. Good correlations with a coefficient, R², in the range from 0.88 to 0.99 have been noted between the original implicit functions and the corresponding explicit functions generated with meta-model.

Keywords: Meta-modal, objective function, steel frames, seismic analysis, design.

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Authors: Barenten Suciu

Abstract:

In order to explain the damping mechanism, related to the hunting motion of the wheel axle of a high-speed railway vehicle, a generalized dynamic model is proposed. Based on such model, analytic expressions for the damping coefficient and damped natural frequency are derived, without imposing restrictions on the ratio between the lateral and vertical creep coefficients. Influence of the travelling speed, wheel conicity, dimensionless mass of the wheel axle, ratio of the creep coefficients, ratio of the track span to the yawing diameter, etc. on the damping coefficient and damped natural frequency, is clarified.

Keywords: High-speed railway vehicle, hunting motion, wheel axle, damping, creep, vibration model, analysis.

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Authors: Tariq T. Darabseh

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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: 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

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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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