Search results for: rational approximation

Authors: Gitanjali Pagare, Hansa Devi, S. P. Sanyal

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Full-potential linearized augmented plane wave (FLAPW) method has been employed within the generalized gradient approximation (GGA) and local spin density approximation (LSDA) as the exchange correlation potential to investigate elastic properties of LaX (X = Cd and Hg) in their B2-type (CsCl) crystal structure. The calculated ground state properties such as lattice constant (a0), bulk modulus (B) and pressure derivative of bulk modulus (B') agree well with the available experimental results. The second order elastic constants (C11, C12 and C44) have been calculated. The ductility or brittleness of these intermetallic compounds is predicted by using Pugh’s rule B/GH and Cauchy’s pressure (C12-C44). The calculated results indicate that LaHg is the ductile whereas LaCd is brittle in nature.

Keywords: ductility/brittleness, elastic constants, equation of states, FP-LAPW method, intermetallics

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Authors: Elimhan N. Mahmudov

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The paper concerns the necessary and sufficient conditions of optimality for Cauchy problem of fourth order discrete (PD) and discrete-approximate (PDA) inclusions. The main problem is formulation of the fourth order adjoint discrete and discrete-approximate inclusions and transversality conditions, which are peculiar to problems including fourth order derivatives and approximate derivatives. Thus the necessary and sufficient conditions of optimality are obtained incorporating the Euler-Lagrange and Hamiltonian forms of inclusions. Derivation of optimality conditions are based on the apparatus of locally adjoint mapping (LAM). Moreover in the application of these results we consider the fourth order linear discrete and discrete-approximate inclusions.

Keywords: difference, optimization, fourth, approximation, transversality

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Authors: Ashiq Rahman, Sunil Thapa, Shunyao Fan, Niloy K. Dutta

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A 20-GHz and a 50-GHz pulse train are generated using a fiber ring laser setup that incorporates Rational Harmonic Mode Locking. Two separate experiments were carried out using charcoal nanoparticles and graphene nanoparticles acting as saturable absorbers to reduce the pulse width generated from rational harmonic mode-locking (RHML). Autocorrelator trace shows that the pulse width is reduced from 5.6-ps to 3.2-ps using charcoal at 20-GHz, and to 2.7-ps using graphene at 50-GHz repetition rates, which agrees with the simulation findings. Numerical simulations have been carried out to study the effect of varying the linear and nonlinear absorbance parameters of both absorbers on output pulse widths. Experiments closely agree with the simulations.

Keywords: fiber optics, fiber lasers, mode locking, saturable absorbers

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Authors: Abdul Hakim Chikho

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Most international codes allow the use of an equivalent lateral load method for designing practical buildings to withstand earthquake actions. This method requires calculating an approximation to the fundamental mode period of vibrations of these buildings. Several empirical equations have been suggested to calculate approximations to the fundamental periods of different types of structures. Most of these equations are knowing to provide an only crude approximation to the required fundamental periods and repeating the calculation utilizing a more accurate formula is usually required. In this paper, a new formula to calculate a satisfactory approximation of the fundamental period of a practical building is proposed. This formula takes into account the mass and the stiffness of the building therefore, it is more logical than the conventional empirical equations. In order to verify the accuracy of the proposed formula, several examples have been solved. In these examples, calculating the fundamental mode periods of several farmed buildings utilizing the proposed formula and the conventional empirical equations has been accomplished. Comparing the obtained results with those obtained from a dynamic computer has shown that the proposed formula provides a more accurate estimation of the fundamental periods of practical buildings. Since the proposed method is still simple to use and requires only a minimum computing effort, it is believed to be ideally suited for design purposes.

Keywords: earthquake, fundamental mode period, design, building

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Authors: Gozel Judakova, Markus Bause

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We present and analyze reliable numerical techniques for simulating complex flow and transport phenomena related to natural gas transportation in pipelines. Such kind of problems are of high interest in the field of petroleum and environmental engineering. Modeling and understanding natural gas flow and transformation processes during transportation is important for the sake of physical realism and the design and operation of pipeline systems. In our approach a two fluid flow model based on a system of coupled hyperbolic conservation laws is considered for describing natural gas flow undergoing hydratization. The accurate numerical approximation of two-phase gas flow remains subject of strong interest in the scientific community. Such hyperbolic problems are characterized by solutions with steep gradients or discontinuities, and their approximation by standard finite element techniques typically gives rise to spurious oscillations and numerical artefacts. Recently, stabilized and discontinuous Galerkin finite element techniques have attracted researchers’ interest. They are highly adapted to the hyperbolic nature of our two-phase flow model. In the presentation a streamline upwind Petrov-Galerkin approach and a discontinuous Galerkin finite element method for the numerical approximation of our flow model of two coupled systems of Euler equations are presented. Then the efficiency and reliability of stabilized continuous and discontinous finite element methods for the approximation is carefully analyzed and the potential of the either classes of numerical schemes is investigated. In particular, standard benchmark problems of two-phase flow like the shock tube problem are used for the comparative numerical study.

Keywords: discontinuous Galerkin method, Euler system, inviscid two-fluid model, streamline upwind Petrov-Galerkin method, twophase flow

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Authors: Sachin Deshmukh

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Mind and body synchronization occurs through memory and sensation production. Sensations are the guiding language of subconscious mind for conscious mind to take a proper action. Mind-mechanism is based upon memories collected so far since intrauterine life. There are three universal triggers for memory creation; they are persons, situations and objects. Memory is created as sensations experienced by special senses. Based upon experiencing comfort or discomfort, the triggers are categorized as safe or unsafe triggers. A memory comprises of ‘safe or unsafe feeling for triggers, and actions taken for that feeling’. Memories for triggers are created slowly, thoughtfully and consciously by the conscious mind, and archived in the subconscious mind for future references. Later on, similar triggers can come in contact with the individual. Subconscious mind uses these stored feelings to decide whether these triggers are safe or unsafe. It produces comfort or discomfort sensations as emotions accordingly and reacts in the same way as has been recorded in memory. Speed of sensing and processing the triggers, and reacting by subconscious mind is that of the speed of bioelectricity. Hence, formula for human emotions has been designed in this paper as follows: Emotion (Stress or Peace) = Trigger (Person or Situation or object) x Mass of feelings (stressful or peaceful) associated with the Trigger x Speed of Light². We also establish modern medical scientific facts about relationship between reflex activity and memory. This research further develops the ‘Rational Memory Therapy’ focusing on therapeutic feelings conversion techniques, for stress prevention and management.

Keywords: memory, sensations, feelings, emotions, rational memory therapy

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Authors: Anthony R. Hassan, Jacob A. Gbadeyan

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In this paper, the analysis of a reactive hydromagnetic Poiseuille fluid flow under each of sensitized, Arrhenius and bimolecular chemical kinetics through a channel in the presence of heat source is carried out. An exothermic reaction is assumed while the concentration of the material is neglected. Adomian Decomposition Method (ADM) together with Pade Approximation is used to obtain the solutions of the governing nonlinear non – dimensional differential equations. Effects of various physical parameters on the velocity and temperature fields of the fluid flow are investigated. The entropy generation analysis and the conditions for thermal criticality are also presented.

Keywords: chemical kinetics, entropy generation, thermal criticality, adomian decomposition method (ADM) and pade approximation

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Authors: B. Bouadjemi, S. Bentata, W. Benstaali, A. Souidi, A. Abbad, T. Lantri, Z. Aziz, A. Zitouni

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The electronic and magnetic structures of double perovskite Ba2MnMoO6 are systematically investigated using the first principle method of the Full Potential Linear Augmented Plane Waves Plus the Local Orbitals (FP-LAPW+LO) within the Local Spin Density Approximation (LSDA) and the Generalized Gradient Approximation (GGA). In order to take into account the strong on-site Coulomb interaction, we included the Hubbard correlation terms: LSDA+U and GGA+U approaches. Whereas half-metallic ferromagnetic character is observed due to dominant Mn spin-up and Mo spin-down contributions insulating ground state is obtained. The LSDA+U and GGA+U calculations yield better agreement with the theoretical and the experimental results than LSDA and GGA do.

Keywords: electronic structure, double perovskite, first principles, Ba2MnMoO6, half-metallic

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Authors: Lee Woong-Kyu

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Fierce competition in smartphone market may encourage users to switch brands when buying a new smartphone. However, many smartphone users continue to use the same brand although other branded smartphones are perceived to be more attractive. The purpose of this study is to identify and analyze the effects of brand loyalty toward incumbent smartphone on new smartphone adoption. For this purpose, a research model including two hypotheses, the positive effect on rational judgments and the negative effect on rational judgments, are proposed based on the dual process theory. For the validation of the research model, the data was collected by surveying Korean university students and tested by the group comparison between high and low brand loyalty. The results show that the two hypotheses were statistically supported.

Keywords: brand loyalty, dual process theory, incumbent smartphone, smartphone adoption

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Authors: M. O. Durojaye, J. T. Agee

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This paper is on the one-dimensional, positive temperature coefficient (PTC) thermistor model with a hyperbolic tangent function approximation for the electrical conductivity. The method of asymptotic expansion was adopted to obtain the steady state solution and the unsteady-state response was obtained using the method of lines (MOL) which is a well-established numerical technique. The approach is to reduce the partial differential equation to a vector system of ordinary differential equations and solve numerically. Our analysis shows that the hyperbolic tangent approximation introduced is well suitable for the electrical conductivity. Numerical solutions obtained also exhibit correct physical characteristics of the thermistor and are in good agreement with the exact steady state solutions.

Keywords: electrical conductivity, hyperbolic tangent function, PTC thermistor, method of lines

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Authors: Seyyedeh Mahdis Mousavi, Masoud Maghsoudi, Zahra Vahed

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The purpose of this paper is to examine the relationship between emotional intelligence as conceptualized in Goleman’s competency model, and decision making styles in levels of management. To conduct this study, different level managers in Iran Broadcasting Organization completed a questionnaire on emotional intelligence and decision making styles. Researcher used descriptive and inferential statistics to describe data and analyze the two variables relationship in managers of three levels. Results revealed significant relationships for rational, dependent, avoidant, and spontaneous styles. No significant relationship was found for intuitive style. Yet the results indicate that avoidant style has negative relation to EI. Furthermore, EI has direct and strong relation to rational style.

Keywords: emotional intelligence (EI), decision making styles, Islamic Republic of Iran Broadcasting (IRIB), Iranian manager

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Authors: Mark-Adam Kellerman

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Proteins are capable of exploring vast mutational spaces. This makes it difficult for protein engineers to devise rational methods to improve stability and function via mutagenesis. Deciding which residues to mutate requires knowledge of the characteristics they elicit. We probed the characteristics of residues in granulocyte-colony stimulating factor (G-CSF) using a thermal melt (from 295K to 323K) to denature it in a 700 MHz Bruker spectrometer. These characteristics included dynamics, micro-environmental changes experienced/ induced during denaturing and structure-function relationships. 15N-1H HSQC experiments were performed at 2K increments along with this thermal melt. We observed that dynamic residues that also undergo a lot of change in their microenvironment were predominantly in unstructured regions. Moreover, we were able to identify four residues (G4, A6, T133 and Q134) that we class as high priority targets for mutagenesis, given that they all appear in both the top 10% of measures for environmental changes and dynamics (∑Δ and ∆PI). We were also able to probe these NMR observables and combine them with molecular dynamics (MD) to elucidate what appears to be an opening motion of G-CSFs binding site III. V48 appears to be pivotal to this opening motion, which also seemingly distorts the loop region between helices A and B. This observation is in agreement with previous findings that the conformation of this loop region becomes altered in an aggregation-prone state of G-CSF. Hence, we present here an approach to profile the characteristics of residues in order to highlight their potential as rational mutagenesis targets and their roles in important conformational changes. These findings present not only an opportunity to effectively make biobetters, but also open up the possibility to further understand epistasis and machine learn residue behaviours.

Keywords: protein engineering, rational mutagenesis, NMR, molecular dynamics

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Authors: Alicia Ettlin

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Amid the rise of neoliberalism to the leading economic policy model in Western societies in the 1980s, people have started to internalise a neoliberal way of thinking, whereby the human body has become an entity that can and needs to be precisely managed through free yet rational decision-making processes. The neoliberal citizen has consequently become an entrepreneur of the self who is free, independent, rational, productive and responsible for themselves, their health and wellbeing as well as their appearance. The focus on individuals as entrepreneurs who manage their bodies through the rationally thinking mind has, however, become increasingly criticised for viewing the social actor as ‘disembodied’, as a detached, social actor whose powerful mind governs over the passive body. On the other hand, the discourse around embodiment seeks to connect rational decision-making processes to the dominant neoliberal discourse which creates an embodied understanding that the body, just as other areas of people’s lives, can and should be shaped, monitored and managed through cognitive and rational thinking. This perspective offers an understanding of the body regarding its connections with the social environment that reaches beyond the debates around mind-body binary thinking. Hence, following this argument, body management should not be thought of as either solely guided by embodied discourses nor as merely falling into a mind-body dualism, but rather, simultaneously and inseparably as both at once. The descriptive, qualitative analysis of semi-structured in-depth interviews conducted with young Australian amateur athletes between the age of 18 and 24 has shown that most participants are interested in measuring and managing their body to create self-knowledge and self-improvement. The participants thereby connected self-improvement to weight loss, muscle gain or simply staying fit and healthy. Self-knowledge refers to body measurements including weight, BMI or body fat percentage. Self-management and self-knowledge that are reliant on one another to take rational and well-thought-out decisions, are both characteristic values of the neoliberal doctrine. A neoliberal way of thinking and looking after the body has also by many been connected to rewarding themselves for their discipline, hard work or achievement of specific body management goals (e.g. eating chocolate for reaching the daily step count goal). A few participants, however, have shown resistance against these neoliberal values, and in particular, against the precise monitoring and management of the body with the help of self-tracking devices. Ultimately, however, it seems that most participants have internalised the dominant discourses around self-responsibility, and by association, a sense of duty to discipline their body in normative ways. Even those who have indicated their resistance against body work and body management practices that follow neoliberal thinking and measurement systems, are aware and have internalised the concept of the rational operating mind that needs or should decide how to look after the body in terms of health but also appearance ideals. The discussion around the collected data thereby shows that embodiment and the mind/body dualism constitute two connected, rather than two separate or opposing concepts.

Keywords: dualism, embodiment, mind, neoliberalism

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Authors: Juanling Lin

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The construction of urban parks is an important part of eco-city construction, and the intervention of big data provides a more scientific and rational platform for the assessment of urban parks by identifying and correcting the irrationality of urban park planning from the macroscopic level and then promoting the rational planning of urban parks. The study builds an urban park assessment system based on urban road network data and POI data, taking Futian District of Shenzhen as the research object, and utilizes the GIS geographic information system to assess the park system of Futian District in five aspects: park spatial distribution, accessibility, service capacity, demand, and supply-demand relationship. The urban park assessment system can effectively reflect the current situation of urban park construction and provide a useful exploration for realizing the rationality and fairness of urban park planning.

Keywords: urban parks, assessment system, POI, supply and demand

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Authors: Justina I. Reamen

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The study examined the influence of rational emotive therapy on the treatment of substance abuse among Senior Secondary School Students in Makurdi metropolis Benue State Nigeria. This research adopted youth self report scale which was distributed to 1,690 SSS Students drawn from Government day Secondary School Makurdi and Government Model College Makurdi. Afterwards, 200 who were identified to indulge in substance abuse were selected for the study, 100 each from the two schools. 100 were taken as the control group and 100 as the experimental group, (50 of each group from each school). The Rational Emotive Behavior Therapy (REBT) intervention program was presented to the experimental group for seven (7) weeks. The students were taught how to apply REBT’s cognitive, Emotive and Behavioral techniques on their problems. After which post test was conducted to find out the impact of REBT on the treatment of adolescent students with substance abuse problem. GLM repeated measures of ANOVA were used to analyze the data from the study. The study reveals that REBT has positive impact on the treatment of adolescent students that abuse substances in the study area. Between pretest to post-test scores, a significant difference was observed (F=26.939; P=000) in substance abuse where a decrease of 1.12 (pre-10.91, post-9.79) scores was noticed irrespective of the groups. However, when the decrease in substance abuse were analyzed group wise, (experimental control) again significant F value (F=38.782; P=000) was obtained. From the mean scores it is evident that experimental group decreased it means by 2.56 (Pre-10.04 - Post-8.83) scores compared to control group, which changed its scores by only 0.32 scores (pre 11.04 - Post 11.36). Recommendations were made based on the findings of the research.

Keywords: abuse, influence, substance, therapy, treatment

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Authors: Shahin Mirshekari, Mohammadreza Moradi, Hossein Jafari, Mehdi Jafari, Mohammad Ensaf

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This research employs Gaussian Process Regression (GPR) with an ensemble kernel, integrating Exponential Squared, Revised Matern, and Rational Quadratic kernels to analyze pharmaceutical sales data. Bayesian optimization was used to identify optimal kernel weights: 0.76 for Exponential Squared, 0.21 for Revised Matern, and 0.13 for Rational Quadratic. The ensemble kernel demonstrated superior performance in predictive accuracy, achieving an R² score near 1.0, and significantly lower values in MSE, MAE, and RMSE. These findings highlight the efficacy of ensemble kernels in GPR for predictive analytics in complex pharmaceutical sales datasets.

Keywords: Gaussian process regression, ensemble kernels, bayesian optimization, pharmaceutical sales analysis, time series forecasting, data analysis

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Authors: Leonid Borisov, Yuri Orlov

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We obtain explicit formulas of finitely multiple approximations of the equilibrium density matrix for the case of the harmonic oscillator using Chernoff's theorem and the notion of semigroup which is Chernoff equivalent to average semigroup. Also we found explicit formulas for the corresponding approximate Wigner functions and average values of the observable. We consider a superposition of τ -quantizations representing a wide class of linear quantizations. We show that the convergence of the approximations of the average values of the observable is not uniform with respect to the Gibbs parameter. This does not allow to represent approximate expression as the sum of the exact limits and small deviations evenly throughout the temperature range with a given order of approximation.

Keywords: Chernoff theorem, Feynman formulas, finitely multiple approximation, harmonic oscillator, Wigner function

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Authors: Pedro P. Drumond, Priscilla M. Moura, Marcia M. L. P. Coelho

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The purpose of On-site Stormwater Detention (OSD) system is to promote the detention of addition stormwater runoff caused by impervious areas, in order to maintain the peak flow the same as the pre-urbanization condition. In recent decades, these systems have been built in many cities around the world. However, its real efficiency continues to be unknown due to the lack of research, especially with regard to monitoring its real performance. Thus, this study aims to compare the water level monitoring data of an OSD built in Belo Horizonte/Brazil with the results of theoretical methods simulations, usually adopted in OSD design. There were made two theoretical simulations, one using the Rational Method and Modified Puls method and another using the Soil Conservation Service (SCS) method and Modified Puls method. The monitoring data were obtained with a water level sensor, installed inside the reservoir and connected to a data logger. The comparison of OSD performance was made for 48 rainfall events recorded from April/2015 to March/2017. The comparison of maximum water levels in the OSD showed that the results of the simulations with Rational/Puls and SCS/Puls methods were, on average 33% and 73%, respectively, lower than those monitored. The Rational/Puls results were significantly higher than the SCS/Puls results, only in the events with greater frequency. In the events with average recurrence interval of 5, 10 and 200 years, the maximum water heights were similar in both simulations. Also, the results showed that the duration of rainfall events was close to the duration of monitored hydrograph. The rising time and recession time of the hydrographs calculated with the Rational Method represented better the monitored hydrograph than SCS Method. The comparison indicates that the real discharge coefficient value could be higher than 0.61, adopted in Puls simulations. New researches evaluating OSD real performance should be developed. In order to verify the peak flow damping efficiency and the value of the discharge coefficient is necessary to monitor the inflow and outflow of an OSD, in addition to monitor the water level inside it.

Keywords: best management practices, on-site stormwater detention, source control, urban drainage

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Authors: Ayuko Itsuki, Sachiyo Aburatani

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Soil neutral sugar contents in Kasuga-yama Hill Primeval Forest (Nara, Japan) were examined using the Waksman’s approximation analysis to clarify relations with the neutral sugar constituted the soil organic matter and the microbial biomass. Samples were selected from the soil surrounding laurel-leaved (BB-1) and Carpinus japonica (BB-2) trees for analysis. The water and HCl soluble neutral sugars increased microbial biomass of the laurel-leaved forest soil. Arabinose, xylose, and galactose of the HCl soluble fraction were used immediately in comparison with other neutral sugars. Rhamnose, glucose, and fructose of the HCl soluble fraction were re-composed by the microbes.

Keywords: forest soil, neutral sugaras, soil organic matter, Waksman’s approximation analysis

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Authors: Raphael Zanella, Todd A. Oliver, Karl W. Schulz

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This work deals with the finite element approximation of axisymmetric compressible flows with swirl velocity. We are interested in problems where the flow, while weakly dependent on the azimuthal coordinate, may have a strong azimuthal velocity component. We describe the approximation of the compressible Navier-Stokes equations with H1-conformal spaces of axisymmetric functions. The weak formulation is implemented in a C++ solver with explicit time marching. The code is first verified with a convergence test on a manufactured solution. The verification is completed by comparing the numerical and analytical solutions in a Poiseuille flow case and a Taylor-Couette flow case. The code is finally applied to the problem of a swirling subsonic air flow in a plasma torch geometry.

Keywords: axisymmetric problem, compressible Navier-Stokes equations, continuous finite elements, swirling flow

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Authors: Le Hieu Giang, Truong Nguyen Luan Vu, Le Linh

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In this paper, the analytical tuning rules of IMC-PID controller are presented for the multivariable Smith predictor that involved the ideal decoupling. Accordingly, the decoupler is first introduced into the multivariable Smith predictor control system by a well-known approach of ideal decoupling, which is compactly extended for general nxn multivariable processes and the multivariable Smith predictor controller is then obtained in terms of the multiple single-loop Smith predictor controllers. The tuning rules of PID controller in series with filter are found by using Maclaurin approximation. Many multivariable industrial processes are employed to demonstrate the simplicity and effectiveness of the presented method. The simulation results show the superior performances of presented method in compared with the other methods.

Keywords: ideal decoupler, IMC-PID controller, multivariable smith predictor, Padé approximation

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Authors: Aref Ghafouri, Mohammad javad Mollakazemi, Farhad Asadi

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In this paper, model order reduction method is used for approximation in linear and nonlinearity aspects in some experimental data. This method can be used for obtaining offline reduced model for approximation of experimental data and can produce and follow the data and order of system and also it can match to experimental data in some frequency ratios. In this study, the method is compared in different experimental data and influence of choosing of order of the model reduction for obtaining the best and sufficient matching condition for following the data is investigated in format of imaginary and reality part of the frequency response curve and finally the effect and important parameter of number of order reduction in nonlinear experimental data is explained further.

Keywords: frequency response, order of model reduction, frequency matching condition, nonlinear experimental data

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Authors: F. J. Adeyeye, D. Eni, K. M. Okedoye

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In this paper we present a Hybrid of Adomian decomposition method (ADM). This is the substitution of a One-step method of Taylor’s series approximation of orders I and II, into the nonlinear part of Adomian decomposition method resulting in a convergent series scheme. This scheme is applied to solve some Logistic problems represented as Abelian differential equation and the results are compared with the actual solution and Runge-kutta of order IV in order to ascertain the accuracy and efficiency of the scheme. The findings shows that the scheme is efficient enough to solve logistic problems considered in this paper.

Keywords: Adomian decomposition method, nonlinear part, one-step method, Taylor series approximation, hybrid of Adomian polynomial, logistic problem, Malthusian parameter, Verhulst Model

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Authors: Stefanie Jeanette Huber

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This paper explores the relevance and implications of preferences for housing services on house price fluctuations through the lens of an overlapping generation’s model. The model implies that an economy whose agents have lower preferences for housing services is characterized with lower expenditure shares on housing services and will tend to experience more frequent and more volatile housing bubbles. These model predictions are tested empirically in the companion paper Housing Booms and Busts - Convergences and Divergences across OECD countries. Between 1970 - 2013, countries who spend less on housing services as a share of total income experienced significantly more housing cycles and the associated housing boom-bust cycles were more violent. Finally, the model is used to study the impact of rental subsidies and help-to-buy schemes on rational housing bubbles. Rental subsidies are found to contribute to the control of housing bubbles, whereas help-to- buy scheme makes the economy more bubble-prone.

Keywords: housing bubbles, housing booms and busts, preference for housing services, expenditure shares for housing services, rental and purchase subsidies

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Authors: Ammar Benamrani

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This work investigates the equation of state parameters, elastic constants, and several other physical properties of (B2-type) Yttrium-Copper (YCu) rare earth intermetallic compound using the projected augmented wave (PAW) pseudopotentials method as implemented in the Quantum Espresso code. Using both the local density approximation (LDA) and the generalized gradient approximation (GGA), the finding of this research on the lattice parameter of YCu intermetallic compound agree very well with the experimental ones. The obtained results of the elastic constants and the Debye temperature are also in general in good agreement compared to the theoretical ones reported previously in literature. Furthermore, several thermodynamic properties of YCu intermetallic compound have been studied using quasi-harmonic approximations (QHA). The calculated data on the thermodynamic properties shows that the free energy and both isothermal and adiabatic bulk moduli decrease gradually with increasing of the temperature, while all other thermodynamic quantities increase with the temperature.

Keywords: Yttrium-Copper intermetallic compound, thermo_pw package, elastic constants, thermodynamic properties

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Authors: Imen Debbabi, Hédi BelHadjSalah

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The Improved Element Free Galerkin (IEFG) method is presented to treat the steady states and the transient heat transfer problems. As a result of a combination between the Improved Moving Least Square (IMLS) approximation and the Element Free Galerkin (EFG) method, the IEFG's shape functions don't have the Kronecker delta property and the penalty method is used to impose the Dirichlet boundary conditions. In this paper, two heat transfer problems, transient and steady states, are studied to improve the efficiency of this meshfree method for 2D heat transfer problems. The performance of the IEFG method is shown using the comparison between numerical and analytic results.

Keywords: meshfree methods, the Improved Moving Least Square approximation (IMLS), the Improved Element Free Galerkin method (IEFG), heat transfer problems

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Authors: Marian Sagat, Mariana Remesikova

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In civil engineering, there is a problem how to industrially produce tensile membrane structures that are non-developable surfaces. Nondevelopable surfaces can only be developed with a certain error and we want to minimize this error. To that goal, the non-developable surfaces are cut into plates along to the geodesic curves. We propose a numerical algorithm for finding approximations of open geodesics on meshes and surfaces based on geodesic curvature flow. For practical reasons, it is important to automatize the choice of the time step. We propose a method for automatic setting of the time step based on the diagonal dominance criterion for the matrix of the linear system obtained by discretization of our partial differential equation model. Practical experiments show reliability of this method. Because approximation of the model is made by numerical method based on classic derivatives, it is necessary to solve obstacles which occur for meshes with sharp corners. We solve this problem for big family of meshes with sharp corners via special rotations which can be seen as partial unfolding of the mesh. In practical applications, it is required that the approximation of geodesic has its vertices only on the edges of the mesh. This problem is solved by a specially designed pointing tracking algorithm. We also partially solve the problem of finding geodesics on meshes with holes. We implemented the whole algorithm in Rhinoceros (commercial 3D computer graphics and computer-aided design software ). It is done by using C# language as C# assembly library for Grasshopper, which is plugin in Rhinoceros.

Keywords: geodesic, geodesic curvature flow, mesh, Rhinoceros software

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Authors: Fernando Maass, Pablo Martin, Jorge Olivares

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Fractional derivatives have become very important in several areas of Engineering, however, the solutions of simple differential equations are not known. Here we are considering the simplest first order nonhomogeneous differential equations with Bessel regular functions of the first kind, in this way the solutions have been found which are hypergeometric solutions for any fractional derivative of order α, where α is rational number α=m/p, between zero and one. The way to find this result is by using Laplace transform and the Caputo definitions of fractional derivatives. This method is for values longer than one. However for α entire number the hypergeometric functions are Kumer type, no integer values of alpha, the hypergeometric function is more complicated is type ₂F₃(a,b,c, t2/2). The argument of the hypergeometric changes sign when we go from the regular Bessel functions to the modified Bessel functions of the first kind, however it integer seems that using precise values of α and considering no integers values of α, a solution can be obtained in terms of two hypergeometric functions. Further research is required for future papers in order to obtain the general solution for any rational value of α.

Keywords: Caputo, fractional calculation, hypergeometric, linear differential equations

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Authors: Sapan Mohan Saini

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In this work, we report the calculations on the electronic and optical properties of YNi₄Si-type GdNi₅ compound. Calculations are performed using the full-potential augmented plane wave (FPLAPW) method in the framework of density functional theory (DFT). The Coulomb corrected local-spin density approximation (LSDA+U) in the self-interaction correction (SIC) has been used for exchange-correlation potential. Spin polarised calculations of band structure show that several bands cross the Fermi level (EF) reflect the metallic character. Analysis of density of states (DOS) demonstrates that spin up Gd-f states lie around 7.5 eV below EF and spin down Gd-f lie around 4.5 eV above EF. We found Ni-3d states mainly contribute to DOS from -5.0 eV to the EF. Our calculated results of optical conductivity agree well with the experimental data.

Keywords: electronic structure, optical properties, FPLAPW method, YNi₄Si-type GdNi₅

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Authors: B. Bouadjemia, M. Houaria, S. Haida, Y. B. Idriss, A, Akham, M. Matouguia, A. Gasmia, T. Lantria, S. Bentataa

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It have investigated the structural, optoelectronic, elastic and thermodynamic properties of KGeX₃ (X = F, Cl and Br) using the density functional theory (DFT) with generalized gradient approximation (GGA) for potential exchange correlation. The modified Becke-Johnson (mBJ-GGA) potential approximation is also used for calculating the optoelectronic properties of the material.The results show that the band structure of the metalloid halide perovskites KGeX₃ (X = F, Cl and Br) have a semiconductor behavior with direct band gap at R-R direction, the gap energy values for each compound as following: 2.83, 1.27 and 0.79eV respectively. The optical properties, such as real and imaginary parts of the dielectric functions, refractive index, reflectivity and absorption coefficient, are investigated. As results, these compounds are competent candidates for optoelectronic and photovoltaic devices in this range of the energy spectrum.

Keywords: density functional theory (DFT), semiconductor behavior, metalloid halide perovskites, optical propertie and photovoltaic devices

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