Search results for: variable-coefficient Jacobian elliptic function method

Authors: M. S. Annie Christi

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Transportation Problem (TP) is based on supply and demand of commodities transported from one source to the different destinations. Usual methods for finding solution of TPs are North-West Corner Rule, Least Cost Method Vogel’s Approximation Method etc. The transportation costs tend to vary at each time. We can use fuzzy numbers which would give solution according to this situation. In this study the Best Candidate Method (BCM) is applied. For ranking Centroid Ranking Technique (CRT) and Robust Ranking Technique have been adopted to transform the fuzzy TP and the above methods are applied to EDWARDS Vacuum Company, Crawley, in West Sussex in the United Kingdom. A Comparative study is also given. We see that the transportation cost can be minimized by the application of CRT under BCM.

Keywords: best candidate method, centroid ranking technique, fuzzy transportation problem, robust ranking technique, transportation problem

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Authors: Komal Kumar, Sreedevi Upadhyayula

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In this study, a two-stage process was established for the synthesis of HMF esters using ionic liquid acid catalyst. Ionic liquid catalyst with different strength of the Bronsted acidity was prepared in the laboratory and characterized using 1H NMR, FT-IR, and 13C NMR spectroscopy. Solid acid catalyst from the ionic liquid catalyst was prepared using the immobilization method. The acidity of the synthesized acid catalyst was measured using Hammett function and titration method. Catalytic performance was evaluated for the biomass conversion to 5-hydroxymethylfurfural (5-HMF) and levulinic acid (LA) in methyl isobutyl ketone (MIBK)-water biphasic system. A good yield of 5-HMF and LA was found at the different composition of MIBK: Water. In the case of MIBK: Water ratio 10:1, good yield of 5-HMF was observed at ambient temperature 150˚C. Upgrading of 5-HMF into monoesters from the reaction of 5-HMF and reactants using biomass-derived monoacid were performed. Ionic liquid catalyst with -SO₃H functional group was found to be best efficient in comparative of a solid acid catalyst for the esterification reaction and biomass conversion. A good yield of 5-HMF esters with high 5-HMF conversion was found to be at 105˚C using the best active catalyst. In this process, process A was the hydrothermal conversion of cellulose and monomer into 5-HMF and LA using acid catalyst. And the process B was the esterification followed by using similar acid catalyst. All monoesters of 5-HMF synthesized here can be used in chemical, cross linker for adhesive or coatings and pharmaceutical industry. A theoretical density functional theory (DFT) study for the optimization of the ionic liquid structure was performed using the Gaussian 09 program to find out the minimum energy configuration of ionic liquid catalyst.

Keywords: biomass conversion, 5-HMF, Ionic liquid, HMF ester

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Authors: Aref Aasi, Sadegh Mehdi Aghaei, Balaji Panchapakesan

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This work aims to evaluate the free and forced vibration of a beam with two end joints subjected to a concentrated moving mass and a load using the Euler-Bernoulli method. The natural frequency is calculated for different locations of the concentrated mass and load on the beam. The analytical results are verified by the experimental data. The variations of natural frequency as a function of the location of the mass, the effect of the forced frequency on the vibrational amplitude, and the displacement amplitude versus time are investigated. It is discovered that as the concentrated mass moves toward the center of the beam, the natural frequency of the beam and the relative error between experimental and analytical data decreases. There is a close resemblance between analytical data and experimental observations.

Keywords: Euler-Bernoulli beam, natural frequency, forced vibration, experimental setup

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Authors: Umair Rashid

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Normally softmax loss is used as the supervision signal in face recognition (FR) system, and it boosts the separability of features. In the last two years, a number of techniques have been proposed by reformulating the original softmax loss to enhance the discriminating power of Deep Convolutional Neural Networks (DCNNs) for FR system. To learn angularly discriminative features Cosine-Margin based softmax has been adjusted as monotonically decreasing angular function, that is the main challenge for angular based softmax. On that issue, we propose monotonically decreasing element for Cosine-Margin based softmax and also, we discussed the effect of different monotonically decreasing parameters on angular Margin softmax for FR system. We train the model on publicly available dataset CASIA- WebFace via our proposed monotonically decreasing parameters for cosine function and the tests on YouTube Faces (YTF, Labeled Face in the Wild (LFW), VGGFace1 and VGGFace2 attain the state-of-the-art performance.

Keywords: deep convolutional neural networks, cosine margin face recognition, softmax loss, monotonically decreasing parameter

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Authors: Y. Pala, M. O. Ertas

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In this paper, the general Riccati equation is analytically solved by a new transformation. By the method developed, looking at the transformed equation, whether or not an explicit solution can be obtained is readily determined. Since the present method does not require a proper solution for the general solution, it is especially suitable for equations whose proper solutions cannot be seen at first glance. Since the transformed second order linear equation obtained by the present transformation has the simplest form that it can have, it is immediately seen whether or not the original equation can be solved analytically. The present method is exemplified by several examples.

Keywords: Riccati equation, analytical solution, proper solution, nonlinear

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Authors: Nopsarun Vannasirikul

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The purposes of this research paper were to study the current situations of community development, women’s potentials, women’s participation, network, and government policy as well as to study the factors influencing women’s potentials, women’s participation, network, and government policy that have on the community development. The population included the women age of 18 years old who were living in the communities of Bangkok areas. This study was a mix research method of quantitative and qualitative method. A simple random sampling method was utilized to obtain 400 sample groups from 50 districts of Bangkok and to perform data collection by using questionnaire. Also, a purposive sampling method was utilized to obtain 12 informants for an in-depth interview to gain an in-sight information for quantitative method.

Keywords: community development, participation, network, women’s right, management

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Authors: Samira K. Al-Nasser, Siamak Noroozi, Roya Haratian, Adrian Harvey

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A total knee replacement (TKR) is a surgical procedure necessary when there is severe pain and/or loss of function in the knee. Surgeons balance the load in the knee and the surrounding soft tissue by feeling the tension at different ranges of motion. This method can be unreliable and lead to early failure of the joint. The ideal kinematics and load distribution have been debated significantly based on previous biomechanical studies surrounding both TKRs and normal knees. Intraoperative sensors like VERASENSE and eLibra have provided a method for the quantification of the load indicating a balanced knee. A review of the literature written about intraoperative sensors and tension/stability of the knee was done. Studies currently debate the quantification of the load in medial and lateral compartments specifically. However, most research reported that following a TKR the medial compartment was loaded more heavily than the lateral compartment. In several cases, these results were shown to increase the success of the surgery because they mimic the normal kinematics of the knee. In conclusion, most research agrees that an intercompartmental load differential of between 10 and 20 pounds, where the medial load was higher than the lateral, and an absolute load of less than 70 pounds was ideal. However, further intraoperative sensor development could help improve the accuracy and understanding of the load distribution on the surgical outcomes in a TKR. A reduction in early revision surgeries for TKRs would provide an improved quality of life for patients and reduce the economic burden placed on both the National Health Service (NHS) and the patient.

Keywords: intraoperative sensors, joint load forces, kinematics, load balancing, and total knee replacement

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Authors: Andrey V. Timofeev

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A method is proposed for stable detection of seismoacoustic sources in C-OTDR systems that guarantee given upper bounds for probabilities of type I and type II errors. Properties of the proposed method are rigorously proved. The results of practical applications of the proposed method in a real C-OTDR-system are presented in this.

Keywords: guaranteed detection, C-OTDR systems, change point, interval estimation

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Authors: Cristian Pauna

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Trading the financial markets is a widespread activity today. A large number of investors, companies, public of private funds are buying and selling every day in order to make profit. Algorithmic trading is the prevalent method to make the trade decisions after the electronic trading release. The orders are sent almost instantly by computers using mathematical models. This paper will present a price prediction methodology based on a multi-dimensional neural network. Using the Fisher transform, the neural network will be instructed for a low-latency auto-adaptive process in order to predict the price evolution for the next period of time. The model is designed especially for algorithmic trading and uses the real-time price series. It was found that the characteristics of the Fisher function applied at the nodes scale level can generate reliable trading signals using the neural network methodology. After real time tests it was found that this method can be applied in any timeframe to trade the financial markets. The paper will also include the steps to implement the presented methodology into an automated trading system. Real trading results will be displayed and analyzed in order to qualify the model. As conclusion, the compared results will reveal that the neural network methodology applied together with the Fisher transform at the nodes level can generate a good price prediction and can build reliable trading signals for algorithmic trading.

Keywords: algorithmic trading, automated trading systems, financial markets, high-frequency trading, neural network

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Authors: Mahesh S. Harne, Sunil V. Deshmukh

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A continuous passive motion machine improves and helps the patient to restore range of motion in various physiotherapy activities. The paper presents a concept for portable CPM. The device is used for various joint for upper and lower body extremities. The device is designed so that the active and passive motion is incorporated. During development, the physiotherapist and patient need is integrated with designer aspects. Various tools such as Analytical Higher Hierarchy process (AHP) and Quality Function Deployment (QFD) is used to integrate the need at the design stage. With market survey of various commercial CPM the gaps are identified, and efforts are made to fill the gaps with ergonomic need. Indian anthropomorphic dimension is referred. The device is modular to best suit for all the anthropomorphic need of different human. Experimentation is carried under the observation of physiotherapist and doctor on volunteer patient. We reported better results are compare to conventional CPM with comfort and less pain. We concluded that the concept will be helpful to reduces therapy cost and wide utility of device for various joint and physiotherapy exercise.

Keywords: continuous passive motion machine, ergonomics, physiotherapy, quality function deployment

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Authors: Tadesse Desta Gidey, Gebregziabher Kahsay, Pooran Singh

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This work focuses on the theoretical investigation of the coexistence of superconductivity and Spin Density Wave (SDW)in Ferropnictide Ba₁₋ₓKₓFe₂As₂. By developing a model Hamiltonian for the system and by using quantum field theory Green’s function formalism, we have obtained mathematical expressions for superconducting transition temperature TC), spin density wave transition temperature (Tsdw), superconductivity order parameter (Sc), and spin density wave order parameter (sdw). By employing the experimental and theoretical values of the parameters in the obtained expressions, phase diagrams of superconducting transition temperature (TC) versus superconducting order parameter (Sc) and spin density wave transition temperature (Tsdw), versus spin density wave order parameter (sdw) have been plotted. By combining the two phase diagrams, we have demonstrated the possible coexistence of superconductivity and spin density wave (SDW) in ferropnictide Ba1−xKxFe2As2.

Keywords: Superconductivity, Spin density wave, Coexistence, Green function, Pnictides, Ba₁₋ₓKₓFe₂As₂

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Authors: W. S. Lawal, T. A. Akande

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Four (4) different methods were employed to detoxified jatropha caucas, they are physical method (if include soaking and drying) chemical method (use of methylated spirit, hexane and methene) biological method,(use of Aspergillus niger and Sunday for 7 days and then baccillus lichifarming) and finally combined method (combination of all these methods). Phobol esther andysis was carried out after the detoxification and was found that combined method is better off (P>0.05). 100 broiler birds was used to further test the effect of detoxified Jatropha by combined method, 50 birds for Jatropha made feed at 10 birds per treatment and was replicated five times, this was also repeated for another 50 birds fed conventional feed, Jatropha made feed was compranded at 8% inclusion level. At the end of the 8th weeks, 8 birds were sacrificed each from each treatment and one bird each was fry, roast, boil and grilled from both conventional and Jatropha fed birds and panelist were served for evaluation. It was found that feeding Jatropha to poultry birds has no effect on the taste of the meat.

Keywords: phobol esther, inclusion level, tolerance level, Jatropha carcass

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Authors: Kuo-Teng Tsai, You-Min Huang

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In this study, the problem of a spiral fin with a period base temperature is analyzed by using the Adomian decomposition method. The Adomian decomposition method is a useful and practice method to solve the nonlinear energy equation which are associated with the heat radiation. The period base temperature is around a mean value. The results including the temperature distribution and the heat flux from the spiral fin base can be calculated directly. The results also discussed the effects of the dimensionless variables for the temperature variations and the total energy transferred from the spiral fin base.

Keywords: spiral fin, period, adomian decomposition method, nonlinear

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Authors: Bogusław Schreyer

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The paper enquires on the two methods of the wheeled robot braking torque control. Those two methods are applied when the adhesion coefficient under left side wheels is different from the adhesion coefficient under the right side wheels. In case of the select-low (SL) method the braking torque on both wheels is controlled by the signals originating from the wheels on the side of the lower adhesion. In the select-high (SH) method the torque is controlled by the signals originating from the wheels on the side of the higher adhesion. The SL method is securing stable and secure robot behaviors during the braking process. However, the efficiency of this method is relatively low. The SH method is more efficient in terms of time and braking distance but in some situations may cause wheels blocking. It is important to monitor the velocity of all wheels and then take a decision about the braking torque distribution accordingly. In case of the SH method the braking torque slope may require significant decrease in order to avoid wheel blocking.

Keywords: select-high, select-low, torque distribution, wheeled robots

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Authors: Cut Maisyarah Karyati, Aries Muslim, Sulardi

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Digital image processing techniques to obtain detailed information from an image have been used in various fields, including in civil engineering, where the use of solid beam profiles in buildings and bridges has often been encountered since the early development of beams. Along with this development, the founded castellated beam profiles began to be more diverse in shape, such as the shape of a hexagon, triangle, pentagon, circle, ellipse and oval that could be a practical solution in optimizing a construction because of its characteristics. The purpose of this research is to create a computer application to edge detect the profile of various shapes of the castella beams hole. The digital image segmentation method has been used to obtain the grayscale images and represented in 2D and 3D formats. This application has been successfully made according to the desired function, which is to provide information on the type of castella beam hole.

Keywords: digital image, image processing, edge detection, grayscale, castella beams

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Authors: Q. Niu, X. H. Zhou, W. Liu

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The cooling channels of injection mould play a crucial role in determining the productivity of moulding process and the product quality. It’s not a simple task to design high quality cooling channels. In this paper, an intelligent cooling channels design system including automatic layout of cooling channels, interference checking and assembly of accessories is studied. Automatic layout of cooling channels using genetic algorithm is analyzed. Through integrating experience criteria of designing cooling channels, considering the factors such as the mould temperature and interference checking, the automatic layout of cooling channels is implemented. The method of checking interference based on distance constraint algorithm and the function of automatic and continuous assembly of accessories are developed and integrated into the system. Case studies demonstrate the feasibility and practicality of the intelligent design system.

Keywords: injection mould, cooling channel, intelligent design, automatic layout, interference checking

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Authors: Charles Mota Possatti Júnior, André Schwanz de Lima, Maurício Vicente Donadon, Alfredo Rocha de Faria

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An interlaminar damage model is combined with a beam element formulation based on global-local superposition to assess delamination in composite laminates. The variations in the mechanical properties in the laminate, generated by the presence of delamination, are calculated as a function of the displacements in the interface layers. The global-local superposition of displacement fields ensures the zig-zag behaviour of stresses and displacement, and the number of degrees of freedom (DOFs) is independent of the number of layers. The displacements and stresses are calculated as a function of DOFs commonly used in traditional beam elements. Finally, the finite element(FE) formulation is extended to handle cases of different thicknesses, and then the FE model predictions are compared with results obtained from analytical solutions and commercial finite element codes.

Keywords: delamination, global-local superposition theory, single beam element, zig-zag, interlaminar damage model

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Authors: Allen A. Espinosa, Larkins A. Trinidad

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The present study investigated collegiate students’ problem solving strategies and misconceptions in solving stoichiometric problems and later on formulate a teaching framework from the result of the study. The study found out that the most prominent strategies among students are the mole method and the proportionality method, which are both algorithmic by nature. Misconception was also noted as some students rely on Avogadro’s number in converting between moles. It is suggested therefore that the teaching of stoichiometry should not be confined to demonstration. Students should be involved in the process of thinking of ways to solve the problem.

Keywords: stoichiometry, Svogadro’s number, mole method, proportionality method

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Authors: Nataliya L. Ogurechnikova

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The paper aims to clarify the function of articles in the English speech and specify their place and role in the English language, taking into account the use of articles for delimitation of speech. A focus of the paper is the use of the definite and the indefinite articles with different types of noun phrases which comprise either one noun with or without attributes, such as the King, the Queen, the Lion, the Unicorn, a dimple, a smile, a new language, an unknown dialect, or several nouns with or without attributes, such as the King and Queen of Hearts, the Lion and Unicorn, a dimple or smile, a completely isolated language or dialect. It is stated that the function of delimitation is related to perception: the number of speech units in a text correlates with the way the speaker perceives and segments the denotation. The two following combinations of words the house and garden and the house and the garden contain different numbers of speech units, one and two respectively, and reveal two different perception modes which correspond to the use of the definite article in the examples given. Thus, the function of delimitation is twofold, it is related to perception and cognition, on the one hand, and, on the other hand, to grammar, if the subject of grammar is the structure of speech. Analysis of speech units in the paper is not limited by noun phrases and is amplified by discussion of peripheral phenomena which are nevertheless important because they enable to qualify articles as a syntactic phenomenon whereas they are not infrequently described in terms of noun morphology. With this regard attention is given to the history of linguistic studies, specifically to the description of English articles by Niels Haislund, a disciple of Otto Jespersen. A discrepancy is noted between the initial plan of Jespersen who intended to describe articles as a syntactic phenomenon in ‘A Modern English Grammar on Historical Principles’ and the interpretation of articles in terms of noun morphology, finally given by Haislund. Another issue of the paper is correlation between description and denotation, being a traditional aspect of linguistic studies focused on articles. An overview of relevant studies, given in the paper, goes back to the works of G. Frege, which gave rise to a series of scientific works where the meaning of articles was described within the scope of logical semantics. Correlation between denotation and description is treated in the paper as the meaning of article, i.e. a component in its semantic structure, which differs from the function of delimitation and is similar to the meaning of other quantifiers. The paper further explains why the relation between description and denotation, i.e. the meaning of English article, is irrelevant for noun morphology and has nothing to do with nominal categories of the English language.

Keywords: delimitation of speech, denotation, description, perception, speech units, syntax

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Authors: M. A. Sedghamiz, S. Raeissi

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This study presents three different approaches to estimate bubble point pressures for the binary system of CO2 and ethyl palmitate fatty acid ethyl ester. The first method involves the Peng-Robinson (PR) Equation of State (EoS) with the conventional mixing rule of Van der Waals. The second approach involves the PR EOS together with the Wong Sandler (WS) mixing rule, coupled with the Uniquac Ge model. In order to model the bubble point pressures with this approach, the volume and area parameter for ethyl palmitate were estimated by the Hansen group contribution method. The last method involved the Peng-Robinson, combined with the Wong-Sandler Method, but using NRTL as the GE model. Results using the Van der Waals mixing rule clearly indicated that this method has the largest errors among all three methods, with errors in the range of 3.96–6.22 %. The Pr-Ws-Uniquac method exhibited small errors, with average absolute deviations between 0.95 to 1.97 percent. The Pr-Ws-Nrtl method led to the least errors where average absolute deviations ranged between 0.65-1.7%.

Keywords: bubble pressure, Gibbs excess energy model, mixing rule, CO2 solubility, ethyl palmitate

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Authors: Gianna Zou

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Propensity score matching (PSM), introduced by Paul R. Rosenbaum and Donald Rubin in 1983, is a popular statistical matching technique which tries to estimate the treatment effects by taking into account covariates that could impact the efficacy of study medication in clinical trials. PSM can be used to reduce the bias due to confounding variables. However, PSM assumes that the response values are normally distributed. In some cases, this assumption may not be held. In this paper, a machine learning method - Bayesian Additive Regression Tree (BART), is used as a more robust method of matching. BART can work well when models are misspecified since it can be used to model heterogeneous treatment effects. Moreover, it has the capability to handle non-linear main effects and multiway interactions. In this research, a BART Matching Method (BMM) is proposed to provide a more reliable matching method over PSM. By comparing the analysis results from PSM and BMM, BMM can perform well and has better prediction capability when the response values are not normally distributed.

Keywords: BART, Bayesian, matching, regression

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

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

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

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Authors: Abdel-Maksoud Abdel-Kader Soliman

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The General Regularized Long Wave (GRLW) equation is solved numerically by giving a new algorithm based on collocation method using quartic B-splines at the mid-knot points as element shape. Also, we use the Fourth Runge-Kutta method for solving the system of first order ordinary differential equations instead of finite difference method. Our test problems, including the migration and interaction of solitary waves, are used to validate the algorithm which is found to be accurate and efficient. The three invariants of the motion are evaluated to determine the conservation properties of the algorithm.

Keywords: generalized RLW equation, solitons, quartic b-spline, nonlinear partial differential equations, difference equations

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Authors: Sendi Zohra, Belhadjsalah Hedi, Labergere Carl, Saanouni Khemais

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The modeling of mechanical problems including both material and geometric nonlinearities with Finite Element Method (FEM) remains challenging. Meshless methods offer special properties to get rid of well-known drawbacks of the FEM. The main objective of Meshless Methods is to eliminate the difficulty of meshing and remeshing the entire structure by simply insertion or deletion of nodes, and alleviate other problems associated with the FEM, such as element distortion, locking and others. In this study, a robust numerical implementation of an Element Free Galerkin Method for an elastoplastic coupled to damage problem is presented. Several results issued from the numerical simulations by a DynamicExplicit resolution scheme are analyzed and critically compared with Element Finite Method results. Finally, different numerical examples are carried out to demonstrate the efficiency of this method.

Keywords: damage, dynamic explicit, elastoplasticity, isotropic hardening, meshless

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Authors: Safia Hocine, Zina Benouaret, Djamil A¨ıssani

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In this paper, we study the performance of the strong stability method of the univariate classical risk model. We interest to the stability bounds established using two approaches. The first based on the strong stability method developed for a general Markov chains. The second approach based on the regenerative processes theory . By adopting an algorithmic procedure, we study the performance of the stability method in the case of exponential distribution claim amounts. After presenting numerically and graphically the stability bounds, an interpretation and comparison of the results have been done.

Keywords: Marcov chain, regenerative process, risk model, ruin probability, strong stability

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Authors: W. Hashim, H. Burok, N. Ghazaly, H. Ahmad Nasir, N. Mohamad Anas, A. F. Ismail, K. L. Yau

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Future communication networks require devices that are able to work on a single platform but support heterogeneous operations which lead to service diversity and functional flexibility. This paper proposes two cognitive mechanisms termed cognitive hybrid function which is applied in multiple broadband user terminals in order to maintain reliable connectivity and preventing unnecessary interferences. By employing such mechanisms especially for future hyper-dense network, we can observe their performances in terms of optimized speed and power saving efficiency. Results were obtained from several empirical laboratory studies. It was found that selecting reliable network had shown a better optimized speed performance up to 37% improvement as compared without such function. In terms of power adjustment, our evaluation of this mechanism can reduce the power to 5dB while maintaining the same level of throughput at higher power performance. We also discuss the issues impacting future telecommunication standards whenever such devices get in place.

Keywords: dense network, intelligent network selection, multiple networks, transmit power adjustment

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Authors: Michaela Vašková

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The paper is focused on the application of the security audit method on the selected objects of the critical infrastructure. The emphasis is put on security audit method to find gaps in the critical infrastructure security. The theoretical part describes objects of the critical infrastructure. The practical part describes using the security audit method. The main emphasis was put on the protection of the critical infrastructure in the Czech Republic.

Keywords: crisis management, critical infrastructure, object of critical infrastructure, security audit, extraordinary event

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Authors: Chetneti Srisa-an

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In Knowledge and Data Engineering field, relational database is the best repository to store data in a real world. It has been using around the world more than eight decades. Normalization is the most important process for the analysis and design of relational databases. It aims at creating a set of relational tables with minimum data redundancy that preserve consistency and facilitate correct insertion, deletion, and modification. Normalization is a major task in the design of relational databases. Despite its importance, very few algorithms have been developed to be used in the design of commercial automatic normalization tools. It is also rare technique to do it automatically rather manually. Moreover, for a large and complex database as of now, it make even harder to do it manually. This paper presents a new complete automated relational database normalization method. It produces the directed graph and spanning tree, first. It then proceeds with generating the 2NF, 3NF and also BCNF normal forms. The benefit of this new algorithm is that it can cope with a large set of complex function dependencies.

Keywords: relational database, functional dependency, automatic normalization, primary key, spanning tree

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Authors: Subhojyoti Chatterjee, Peter J. Mahon, Feng Wang

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Resveratrol (RvL), a phenolic compound, is a key ingredient in wine and tomatoes that has been studied over the years because of its important bioactivities such as anti-oxidant, anti-aging and antimicrobial properties. Out of the two isomeric forms of resveratrol i.e. trans and cis, the health benefit is primarily associated with the trans form. Thus, studying the structural properties of the isomers will not only provide an insight into understanding the RvL isomers, but will also help in designing parameters for differentiation in order to achieve 99.9% purity of trans-RvL. In the present study, density function theory (DFT) study is conducted, using the B3LYP/6-311++G** model to explore the through bond and through space intramolecular interactions. Properties such as vibrational spectroscopy (IR and Raman), nuclear magnetic resonance (NMR) spectra, excess orbital energy spectrum (EOES), energy based decomposition analyses (EDA) and Fukui function are calculated. It is discovered that the structure of trans-RvL, although it is C1 non-planar, the backbone non-H atoms are nearly in the same plane; whereas the cis-RvL consists of two major planes of R1 and R2 that are not in the same plane. The absence of planarity gives rise to a H-bond of 2.67Å in cis-RvL. Rotation of the C(5)-C(8) single bond in trans-RvL produces higher energy barriers since it may break the (planar) entire conjugated structure; while such rotation in cis-RvL produces multiple minima and maxima depending on the positions of the rings. The calculated FT-IR spectrum shows very different spectral features for trans and cis-RvL in the region 900 – 1500 cm-1, where the spectral peaks at 1138-1158 cm-1 are split in cis-RvL compared to a single peak at 1165 cm-1 in trans-RvL. In the Raman spectra, there is significant enhancement of cis-RvL in the region above 3000cm-1. Further, the carbon chemical environment (13C NMR) of the RvL molecule exhibit a larger chemical shift for cis-RvL compared to trans-RvL (Δδ = 8.18 ppm) for the carbon atom C(11), indicating that the chemical environment of the C group in cis-RvL is more diverse than its other isomer. The energy gap between highest occupied molecular orbital (HOMO) and the lowest occupied molecular orbital (LUMO) is 3.95 eV for trans and 4.35 eV for cis-RvL. A more detailed inspection using the recently developed EOES revealed that most of the large energy differences i.e. Δεcis-trans > ±0.30 eV, in their orbitals are contributed from the outer valence shell. They are MO60 (HOMO), MO52-55 and MO46. The active sites that has been captured by Fukui function (f + > 0.08) are associated with the stilbene C=C bond of RvL and cis-RvL is more active at these sites than in trans-RvL, as cis orientation breaks the large conjugation of trans-RvL so that the hydroxyl oxygen’s are more active in cis-RvL. Finally, EDA highlights the interaction energy (ΔEInt) of the phenolic compound, where trans is preferred over the cis-RvL (ΔΔEi = -4.35 kcal.mol-1) isomer. Thus, these quantum mechanics results could help in unwinding the diversified beneficial activities associated with resveratrol.

Keywords: resveratrol, FT-IR, Raman, NMR, excess orbital energy spectrum, energy decomposition analysis, Fukui function

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Authors: Seyed Amin Vakili, Sahar Sadat Vakili, Seyed Ehsan Vakili, Nader Abdoli Yazdi

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The aim of this paper is to examine the behavior of elastic stability of reinforced and composite concrete struts with axial loads. The objective of this study is to verify the ability of the Modified Newmark Method to include geometric non-linearity in addition to non-linearity due to cracking, and also to show the advantage of the established method to reconsider an ignored minor parameter in mathematical modeling, such as the effect of the cracking by extra geometric bending moment Ny on cross-section properties. The purpose of this investigation is not to present some new results for the instability of reinforced or composite concrete columns. Therefore, no kinds of non-linearity involved in the problem are considered here. Only as mentioned, it is a part of the verification of the new established method to solve two kinds of non-linearity P- δ effect and cracking together simultaneously. However, the Modified Newmark Method can be used to solve non-linearity of materials and time-dependent behavior of concrete. However, since it is out of the scope of this article, it is not considered.

Keywords: stability, buckling, modified newmark method, reinforced

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