Search results for: outer approximation methods

Authors: Vahid Tabrizi, Reza GHasemi, Ahmadreza Vali

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This paper presents robust nonlinear control law for a quadrotor UAV using fast terminal sliding mode control. Fast terminal sliding mode idea is used for introducing a nonlinear sliding variable that guarantees the finite time convergence in sliding phase. Then, in reaching phase for removing chattering and producing smooth control signal, continuous approximation idea is used. Simulation results show that the proposed algorithm is robust against parameter uncertainty and has better performance than conventional sliding mode for controlling a quadrotor UAV.

Keywords: quadrotor UAV, fast terminal sliding mode, second order sliding mode t

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Authors: Merle Van Den Akker, Neil Stewart, Andrea Isoni

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Contactless methods of payment referred to as tap&go, have become increasingly popular globally. However, little is known about the consequences of this payment method on spending, spending habits, personal finance management, and debt accumulation. The literature on other payment methods such as credit cards suggests that, through increased ease and reduced friction, the pain of paying in these methods is reduced, leading to higher and more frequent spending, resulting in higher debt accumulation. Within this research, we use a dataset of 300 million transactions of 165.000 individuals to see whether the onset of using contactless methods of payment increases the occurrence of overdraft fees. Using the R package MatchIt, we find, when matching people on initial overdraft occurrence and salary, that people who do start using contactless incur a significantly higher number of overdraft fees, as compared to those who do not start using contactless in the same year. Having accounted for income, opting-in, and time-of-year effects, these results show that contactless methods of payment fall within the scope of earlier theories on credit cards, such as the pain of paying, meaning that this payment method leads to increasing difficulties managing personal finance.

Keywords: contactless, debt accumulation, overdraft fees, payment methods, spending

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Authors: Rais Yusoh, Rosli Saad, Mokhtar Saidin, Fauzi Andika, Sabiu Bala Muhammad

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Resistivity and seismic refraction profiling have become a common method in pre-investigations for visualizing subsurface structure. The integration of the methods could reduce an interpretation ambiguity. Both methods have their individual software packages for data inversion, but potential to combine certain geophysical methods are restricted; however, the research algorithms that have this functionality was existed and are evaluated personally. The interpretation of subsurface were improve by combining inversion data from both methods by influence each other models using closure coupling; thus, by implementing both methods to support each other which could improve the subsurface interpretation. These methods were applied on a field dataset from a pre-investigation for archeology in finding the ancient river. There were no major changes in the inverted model by combining data inversion for this archetype which probably due to complex geology. The combine data analysis provides an additional technique for interpretation such as an alluvium, which can have strong influence on the ancient river findings.

Keywords: ancient river, combine inversion, resistivity, seismic refraction

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Authors: Tabrej Khan

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Neuromarketing can refer to the commercial application of neuroscience technologies and insights to drive business further. On the other side, consumer neuroscience can be seen as the academic use of neuroscience to better understand marketing effects on consumer behavior. Consumer Neuroscience and Neuromarketing is a multidisciplinary effort between economics, psychology, and neuroscience and information technology. Traditional methods are using survey, interviews, focus group people are overtly and consciously reporting on their experience and thoughts. The unconscious side of customer behavior is largely unmeasured in the traditional methods. Neuroscience has a potential to understand the unconscious part. Through this paper, we are going to present specific results of selected tools and methods that are used to understand consumer behaviors.

Keywords: neuromarketing, neuroscience, consumer behaviors, tools

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Authors: J. R. Wang, H. C. Chen, C. Shih, S. W. Chen, J. H. Yang, Y. Chiang

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In this study, we focus on the establishment of the analysis model for Maanshan PWR nuclear power plant (NPP) by using RADTRAD and SNAP codes with the FSAR, manuals, and other data. In order to evaluate the cumulative dose at the Exclusion Area Boundary (EAB) and Low Population Zone (LPZ) outer boundary, Maanshan NPP RADTRAD/SNAP model was used to perform the analysis of the DBA LOCA case. The analysis results of RADTRAD were similar to FSAR data. These analysis results were lower than the failure criteria of 10 CFR 100.11 (a total radiation dose to the whole body, 250 mSv; a total radiation dose to the thyroid from iodine exposure, 3000 mSv).

Keywords: RADionuclide, transport, removal, and dose estimation (RADTRAD), symbolic nuclear analysis package (SNAP), dose, PWR

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Authors: S. B. Provost, Hossein Zareamoghaddam

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A univariate density approximation technique whereby the derivative of the logarithm of a density function is assumed to be expressible as a rational function is introduced. This approach which extends Pearson’s curve system is solely based on the moments of a distribution up to a determinable order. Upon solving a system of linear equations, the coefficients of the polynomial ratio can readily be identified. An explicit solution to the integral representation of the resulting density approximant is then obtained. It will be explained that when utilised in conjunction with sample moments, this methodology lends itself to the modelling of ‘big data’. Applications to sets of univariate and bivariate observations will be presented.

Keywords: density estimation, log-density, moments, Pearson's curve system

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Authors: Ximena Calle, Plinio Cantero-López, Felipe Muñoz-Córdova, Mayarling-Francisca Troncoso, Sergio Lavandero, Valentina Parra

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MUL1, a mitochondrial E3 ubiquitin ligase anchored to the outer mitochondrial membrane, is highly expressed in the heart. MUL1 is involved in multiple biological pathways associated with mitochondrial dynamics. Increased MUL1 affects the balance between fission and fusion, affecting mitochondrial function, which plays a crucial role in myocardial function. Therefore, it is interesting to evaluate the effect of cardiac-specific overexpression of MUL1 on myocardial function. Aim: To determine heart functionality in a mouse model with cardio-specific overexpression MUL1 protein. Methods and Results: Male C57BL/Tg transgenic mice with cardiomyocyte-specific overexpression of MUL1 (n=10) and control (n=4) were evaluated at 12, 27, and 35 weeks of age. Glucose tolerance curve determination was performed after a 6-hours fast to assess metabolic capacity, treadmill test, and systolic, and diastolic pressure was evaluated by the mouse tail-cuff blood pressure system equipment. The result showed no glucose tolerance curve, and the treadmill test demonstrated no significant changes between groups. However, substantial changes in diastolic function were observed by ultrasound and determination of cardiac hypertrophy proteins by western blot. Conclusions: Cardio-specific overexpression of MUL1 in mice without any treatment affects diastolic cardiac function, thus showing the important role contributed by MUL1 in the heart. Future research should evaluate the effect of cardiomyocyte-specific overexpression of MUL1 in pathological conditions such as a high-fat diet is one of the main risk factors for cardiovascular disease.

Keywords: diastolic dysfunction, hypertrophy cardiac, mitochondrial E3 ubiquitin ligase 1, MUL1

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Authors: Sara Fine-Meltzer

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An obvious, but ill-addressed hindrance to reading comprehension in academic English is poor vocabulary. Unfortunately, dealing with the problem is usually delayed until university entrance. It is the contention of this paper that the chore should be confronted much earlier and by using a very old-fashioned method. This presentation is accompanied by vocabulary lists for advanced level university students with explanations concerning the content and justification for the 500-word lists: how they change over time in accordance with evolving styles of academic writing. There are also sample quizzes and methods to ensure that the words are “absorbed” over time. There is a discussion of other vocabulary acquisition methods and conclusions drawn from the drawbacks of such methods. The paper concludes with the rationale for beginning the study of “academic” vocabulary earlier than is generally acceptable.

Keywords: academic vocabulary, old-fashioned methods, quizzes, vocabulary lists

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Authors: Giorgio Visentin, Alexei A. Buchachenko

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Recent proposals to use Yb dimer as an optical clock and as a sensor for non-Newtonian gravity imply the knowledge of its interaction potential. Here, the ground-state Born-Oppenheimer Yb₂ potential energy curve is represented by a semi-analytical function, consisting of short- and long-range contributions. For the former, the systematic ab initio all-electron exact 2-component scalar-relativistic CCSD(T) calculations are carried out. Special care is taken to saturate diffuse basis set component with the atom- and bond-centered primitives and reach the complete basis set limit through n = D, T, Q sequence of the correlation-consistent polarized n-zeta basis sets. Similar approaches are used to the long-range dipole and quadrupole dispersion terms by implementing the CCSD(3) polarization propagator method for dynamic polarizabilities. Dispersion coefficients are then computed through Casimir-Polder integration. The semiclassical constraint on the number of the bound vibrational levels known for the ¹⁷⁴Yb isotope is used to scale the potential function. The scaling, based on the most accurate ab initio results, bounds the interaction energy of two Yb atoms within the narrow 734 ± 4 cm⁻¹ range, in reasonable agreement with the previous ab initio-based estimations. The resulting potentials can be used as the reference for more sophisticated models that go beyond the Born-Oppenheimer approximation and provide the means of their uncertainty estimations. The work is supported by Russian Science Foundation grant # 17-13-01466.

Keywords: ab initio coupled cluster methods, interaction potential, semi-analytical function, ytterbium dimer

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Authors: Johnson Oladele Fatokun, I. P. Akpan

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In this paper, the one-dimensional time dependent Schrödinger equation is discretized by the method of lines using a second order finite difference approximation to replace the second order spatial derivative. The evolving system of stiff ordinary differential equation (ODE) in time is solved numerically by an L-stable trapezoidal-like integrator. Results show accuracy of relative maximum error of order 10-4 in the interval of consideration. The performance of the method as compared to an existing scheme is considered favorable.

Keywords: Schrodinger’s equation, partial differential equations, method of lines (MOL), stiff ODE, trapezoidal-like integrator

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Authors: Masaaki Ii, Takashi Saito, Yasuhiko Tabata, Shintaro Nemoto

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Background: Clinical trials of autologous adipose-derived stem cell (AdSC) therapy for ischemic heart diseases (IHD) are now on-going. We have investigated the hypothesis that combination of AdSCs and statin, an agent with pleiotropic effects, could augment the therapeutic effect on myocardial infarction (MI). Methods and Results: Human AdSC functions with different doses of simvastatin-conjugated nanoparticle (STNP) uptake were evaluated by in vitro assays. STNP promoted the migration activity without changing the proliferation activity, and also up-regulated growth factors. Next, MI was induced by LAD ligation in nude mice, and the mice were assigned in the following groups 3 days after MI: 1) PBS (control), 2) NP-AdSCs (50000 cells), 3) STNP, and 4) STNP-AdSCs (50000 cells). Cardiac functional recovery assessed by echocardiography was improved at 4 weeks after surgery in STNP-AdSC group. Masson’s trichrome-stained sections revealed that LV fibrosis length was reduced, and the number of TUNEL-positive cardiomyocytes was less in STNP-AdSC group. Surprisingly, a number of de novo endogenous Nkx-2.5/GATA4 positive immature cardiomyocytes as well as massive vascular formation were observed in outer layer of infarcted myocardium despite of a few recruited/retained transfused STNP-AdSCs 4 weeks after MI in STNP-AdSC group. Finally, massive myocardial regeneration was observed 8 weeks after MI. Conclusions: Intravenously injected small number of statin nanoparticle-loaded hAdSCs exhibited a potent therapeutic effect inducing endogenous cardiac tissue regeneration.

Keywords: statin, drug delivery system, stem cells, cardiac regeneration

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Authors: Iva Košek Bartošová, Andrea Jokešová, Eva Kozlová, Helena Matějová

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The paper presents results of a research team from Faculty of Education, University of Hradec Králové in the Czech Republic. It introduces with the most reading methods used in the 1^st classes of a primary school and presents results of a pilot research focused on mastering reading techniques and the quality of reading comprehension of pupils in the first half of a school year during training in teaching reading by an analytic-synthetic method and by a genetic method. These methods of practicing reading skills are the most used ones in the Czech Republic. During the school year 2015/16 there has been a measurement made of two groups of pupils of the 1^st year and monitoring of quantitative and qualitative parameters of reading pupils’ outputs by several methods. Both of these methods are based on different theoretical basis and each of them has a specific educational and methodical procedure. This contribution represents results during a piloting project and draws pilot conclusions which will be verified in the subsequent broader research at the end of the school year of the first class of primary school.

Keywords: analytic-synthetic method of reading, genetic method of reading, reading comprehension, reading literacy, reading methods, reading speed

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Authors: Zeinab Jokar, Mohammad Reza Moslemi

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In this work, we study the behavior of introducing atomic size vacancy in a graphene nanoribbon superlattice. Our investigations are based on the density functional theory (DFT) with the Local Density Approximation in Atomistix Toolkit (ATK). We show that, in addition to its shape, the position of vacancy has a major impact on the electrical properties of a graphene nanoribbon superlattice. We show that the band gap of an armchair graphene nanoribbon may be tuned by introducing an appropriate periodic pattern of vacancies. The band gap changes in a zig-zag manner similar to the variation of the band gap of a graphene nanoribbon by changing its width.

Keywords: AGNR, antidot, atomistic toolKit, vacancy

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Authors: Ude N. Callistus, Amulu F. Ndidi, Onukwuli D. Okechukwu, Amulu E. Patrick

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Power law approximation was used in this study to evaluate the reaction orders of calcium oxide, CaO catalyzed transesterification of refined cottonseed oil and methanol. The kinetics study was carried out at temperatures of 45, 55 and 65 ^oC. The kinetic parameters such as reaction order 2.02 and rate constant 2.8 hr^-1g^-1cat, obtained at the temperature of 65 ^oC best fitted the kinetic model. The activation energy, Ea obtained was 127.744 KJ/mol. The results indicate that the transesterification reaction of the refined cottonseed oil using calcium oxide catalyst is approximately second order reaction.

Keywords: refined cottonseed oil, transesterification, CaO, heterogeneous catalysts, kinetic model

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Authors: Jelena Vucicevic

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Reliability analysis represents a very important task in different areas of work. In any industry, this is crucial for maintenance, efficiency, safety and monetary costs. There are ways to calculate reliability, unreliability, failure density and failure rate. In this paper, the results for the reliability of diesel generator fans were calculated through Extreme Value Theory. The Extreme Value Theory is not widely used in the engineering field. Its usage is well known in other areas such as hydrology, meteorology, finance. The significance of this theory is in the fact that unlike the other statistical methods it is focused on rare and extreme values, and not on average. It should be noted that this theory is not designed exclusively for extreme events, but for extreme values in any event. Therefore, this is a great opportunity to apply the theory and test if it could be applied in this situation. The significance of the work is the calculation of time to failure or reliability in a new way, using statistic. Another advantage of this calculation is that there is no need for technical details and it can be implemented in any part for which we need to know the time to fail in order to have appropriate maintenance, but also to maximize usage and minimize costs. In this case, calculations have been made on diesel generator fans but the same principle can be applied to any other part. The data for this paper came from a field engineering study of the time to failure of diesel generator fans. The ultimate goal was to decide whether or not to replace the working fans with a higher quality fan to prevent future failures. The results achieved in this method will show the approximation of time for which the fans will work as they should, and the percentage of probability of fans working more than certain estimated time. Extreme Value Theory can be applied not only for rare and extreme events, but for any event that has values which we can consider as extreme.

Keywords: extreme value theory, lifetime, reliability analysis, statistic, time to failure

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Authors: Andrea Leon, J. M. Florez, P. Vargas

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The effect of hydrogen adsorption on the magnetic properties of fcc Ni has been calculated using the linear-muffin-tin-orbital formalism and using the local-density approximation for the exchange y correlation. The calculations for the ground state show that the sequential addition of hydrogen atoms is found to monotonically reduce the total magnetic moment of the Ni fcc structure, as a result of changes in the exchange-splitting parameter and in the Fermi energy. In order to physically explain the effect of magnetization reduction as the Hydrogen concentration increases, we propose a Stoner impurity model to describe the influence of H impurity on the magnetic properties of Nickel.

Keywords: electronic structure, magnetic properties, Nickel hydride, stoner model

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Authors: Himanshu Singh, Rishi Kant, Shantanu Bhattacharya

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This paper adopts a top-down approach for mathematical modeling to predict the size reduction from micro to nano-scale through persistent etching. The process is simulated using a finite difference approach. Previously, various researchers have simulated the etching process for 1-D and 2-D substrates. It consists of two processes: 1) Convection-Diffusion in the etchant domain; 2) Chemical reaction at the surface of the particle. Since the process requires analysis along moving boundary, partial differential equations involved cannot be solved using conventional methods. In 1-D, this problem is very similar to Stefan's problem of moving ice-water boundary. A fixed grid method using finite volume method is very popular for modelling of etching on a one and two dimensional substrate. Other popular approaches include moving grid method and level set method. In this method, finite difference method was used to discretize the spherical diffusion equation. Due to symmetrical distribution of etchant, the angular terms in the equation can be neglected. Concentration is assumed to be constant at the outer boundary. At the particle boundary, the concentration of the etchant is assumed to be zero since the rate of reaction is much faster than rate of diffusion. The rate of reaction is proportional to the velocity of the moving boundary of the particle. Modelling of the above reaction was carried out using Matlab. The initial particle size was taken to be 50 microns. The density, molecular weight and diffusion coefficient of the substrate were taken as 2.1 gm/cm3, 60 and 10-5 cm2/s respectively. The etch-rate was found to decline initially and it gradually became constant at 0.02µ/s (1.2µ/min). The concentration profile was plotted along with space at different time intervals. Initially, a sudden drop is observed at the particle boundary due to high-etch rate. This change becomes more gradual with time due to declination of etch rate.

Keywords: particle size reduction, micromixer, FDM modelling, wet etching

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Authors: Hassan Manouzi

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We present in this paper a useful strategy to solve stochastic partial differential equations (SPDEs) involving stochastic coefficients. Using the Wick-product of higher order and the Wiener-Itˆo chaos expansion, the SPDEs is reformulated as a large system of deterministic partial differential equations. To reduce the computational complexity of this system, we shall use a decomposition-coordination method. To obtain the chaos coefficients in the corresponding deterministic equations, we use a least square formulation. Once this approximation is performed, the statistics of the numerical solution can be easily evaluated.

Keywords: least squares, wick product, SPDEs, finite element, wiener chaos expansion, gradient method

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Authors: Malika El Kyal, Ahmed Machmoum

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We prove the superlinear convergence of asynchronous multi-splitting methods applied to differential equations. This study is based on the technique of nested sets. It permits to specify kind of the convergence in the asynchronous mode.The main characteristic of an asynchronous mode is that the local algorithm not have to wait at predetermined messages to become available. We allow some processors to communicate more frequently than others, and we allow the communication delays to be substantial and unpredictable. Note that synchronous algorithms in the computer science sense are particular cases of our formulation of asynchronous one.

Keywords: parallel methods, asynchronous mode, multisplitting, ODE

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Authors: Alberto Mínguez-Martínez, Jesús de Vicente y Oliva

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Modern manufacturing processes have led to the miniaturization of systems and, as a result, parts at the micro-and nanoscale are produced. This trend seems to become increasingly important in the near future. Besides, as a requirement of Industry 4.0, the digitalization of the models of production and processes makes it very important to ensure that the dimensions of newly manufactured parts meet the specifications of the models. Therefore, it is possible to reduce the scrap and the cost of non-conformities, ensuring the stability of the production at the same time. To ensure the quality of manufactured parts, it becomes necessary to carry out traceable measurements at scales lower than one millimeter. Providing adequate traceability to the SI unit of length (the meter) to 2D and 3D measurements at this scale is a problem that does not have a unique solution in industrial environments. Researchers in the field of dimensional metrology all around the world are working on this issue. A solution for industrial environments, even if it is not complete, will enable working with some traceability. At this point, we believe that the study of the surfaces could provide us with a first approximation to a solution. Among the different options proposed in the literature, the areal topography methods may be the most relevant because they could be compared to those measurements performed using Coordinate Measuring Machines (CMM’s). These measuring methods give (x, y, z) coordinates for each point, expressing it in two different ways, either expressing the z coordinate as a function of x, denoting it as z(x), for each Y-axis coordinate, or as a function of the x and y coordinates, denoting it as z (x, y). Between others, optical measuring instruments, mainly microscopes, are extensively used to carry out measurements at scales lower than one millimeter because it is a non-destructive measuring method. In this paper, the authors propose a calibration procedure for the scales of optical measuring instruments, particularizing for a confocal microscope, using material standards easy to find and calibrate in metrology and quality laboratories in industrial environments. Confocal microscopes are measuring instruments capable of filtering the out-of-focus reflected light so that when it reaches the detector, it is possible to take pictures of the part of the surface that is focused. Varying and taking pictures at different Z levels of the focus, a specialized software interpolates between the different planes, and it could reconstruct the surface geometry into a 3D model. As it is easy to deduce, it is necessary to give traceability to each axis. As a complementary result, the roughness Ra parameter will be traced to the reference. Although the solution is designed for a confocal microscope, it may be used for the calibration of other optical measuring instruments by applying minor changes.

Keywords: industrial environment, confocal microscope, optical measuring instrument, traceability

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Authors: Maria Hussin, Malik Zawwar Hussain, Mubashrah Saddiqa

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We present a trigonometric scheme to approximate a circular arc with its two end points and two end tangents/unit tangents. A rational cubic trigonometric Bézier curve is constructed whose end control points are defined by the end points of the circular arc. Weight functions and the remaining control points of the cubic trigonometric Bézier curve are estimated by variational approach to reproduce a circular arc. The radius error is calculated and found less than the existing techniques.

Keywords: control points, rational trigonometric Bézier curves, radius error, shape measure, weight functions

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Authors: Archit Yajnik, Rustam Ali

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In this paper, numerical method based on discrete GHM multiwavelets is presented for solving the Fredholm integral equations of second kind. There is hardly any article available in the literature in which the integral equations are numerically solved using discrete GHM multiwavelet. A number of examples are demonstrated to justify the applicability of the method. In GHM multiwavelets, the values of scaling and wavelet functions are calculated only at t = 0, 0.5 and 1. The numerical solution obtained by the present approach is compared with the traditional Quadrature method. It is observed that the present approach is more accurate and computationally efficient as compared to quadrature method.

Keywords: GHM multiwavelet, fredholm integral equations, quadrature method, function approximation

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Authors: Brahim Fersadou, Henda Kahalerras

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This work deals with the problem of MHD mixed convection in a completely porous and differentially heated vertical channel. The model of Darcy-Brinkman-Forchheimer with the Boussinesq approximation is adopted and the governing equations are solved by the finite volume method. The effects of magnetic field and buoyancy force intensities are given by the Hartmann and Richardson numbers respectively, as well as the Joule heating represented by Eckert number on the velocity and temperature fields, are examined. The main results show an augmentation of heat transfer rate with the decrease of Darcy number and the increase of Ri and Ha when Joule heating is neglected.

Keywords: heat sources, magnetic field, mixed convection, porous channel

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Authors: Ebrahim Izadi-Darbandi

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In order to investigation the effects of sowing methods, nitrogen and phosphorus application methods in wheat weeds management, an experiment was performed as split plot, based on randomized completely block design with three replications at Research Farm, Faculty of Agriculture, Ferdowsi University of Mashhad, in 2010. Treatments included, wheat sowing methods (single-row with 30 cm distance and twine row on 50 cm width ridges) as main plots and nitrogen and phosphorus application methods (Broadcast and Band) as sub plots. In this experiment, phosphorus and nitrogen sources for fertilization were super phosphate triple (150 kg ha-1) applied before wheat sowing and incorporated with soil and urea (200 kg ha-1) respectively, applied in 2 phases (pre-plant 50%) and near wheat shooting (50%). Results showed that the effect of fertilizers application methods and wheat sowing methods were significant (p≤0.01) on wheat yield increasing and reducing weed-wheat competition. Wheat twine row sowing method, reduced weeds biomass for 25% compared wheat single-row sowing method and increased wheat seed yield and biomass for 60% and 30% respectively. Phosphorus and nitrogen band application reduced weeds biomass for 46% and 53% respectively and increased wheat seed yield for 22% and 33% compared to their broadcast application. The effects of wheat sowing method plus phosphorus and nitrogen application methods interactions, showed that the fertilizers band application and wheat twine-row sowing method were the best methods in wheat yield improvement and reducing wheat-weeds interaction. These results shows that modifying of fertilization methods and wheat sowing method can have important role in fertilizers use efficiency and improving of weeds managements.

Keywords: competition, wheat yield, fertilizer management, biomass

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

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The purpose of this study was to investigate the structural,electronic and magnetic properties of the cubic praseodymium oxides perovskites PrMnO3. It includes our calculations based on the use of the density functional theory (DFT) with both generalized gradient approximation (GGA) and GGA+U approaches, The spin polarized electronic band structures and densities of states as well as the integer value of the magnetic moment of the unit cell (6 μB) illustrate that PrMnO3 is half-metallic ferromagnetic. The study prove that the compound is half-metallic ferromagnetic however the results obtained, make the cubic PrMnO3 a promising candidate for application in spintronics.

Keywords: cubic, DFT, electronic properties, magnetic moment, spintronics

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Authors: G. Patricia Abdel Rahim, Jairo Arbey Rodriguez M, María Guadalupe Moreno Armenta

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The present study shows the structural, electronic and magnetic properties of magnesium (Mg) and bismuth (Bi) in a supercell (1X1X5). For both materials were studied in five crystalline structures: rock salt (NaCl), cesium chloride (CsCl), zinc-blende (ZB), wurtzite (WZ), and nickel arsenide (NiAs), using the Density Functional Theory (DFT), the Generalized Gradient Approximation (GGA), and the Full Potential Linear Augmented Plane Wave (FP-LAPW) method. By means of fitting the Murnaghan's state equation we determine the lattice constant, the bulk modulus and it's derived with the pressure. Also we calculated the density of states (DOS) and the band structure.

Keywords: bismuth, magnesium, pseudo-potential, supercell

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Authors: Ahmed Chouari

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Although research methods has been an integral part of the curriculum in Moroccan higher education for decades, it seems that the research methods teaching pedagogy that teachers use suffers from a serious absence of a body of literature in the field. Also, the various challenges that both teachers and students of research methods face have received little interest by researchers in comparison to other fields such as applied linguistics. Therefore, the main aim of this study is to remedy to this situation by exploring one of the major issues in teaching research methods – that is, the phenomenon of students’ dissatisfaction with the research methods course in higher education in Morocco. The aim is also to understand students’ attitudes and perceptions on how to make the research methods course more effective in the future. Three qualitative research questions were used: (1) To what extent are graduate students satisfied with the pedagogies used by the teachers of the research methods course in Moroccan higher education? (2) To what extent are graduate students satisfied with the approach used in assessing research methods in Moroccan higher education? (3) What are students’ perceptions on how to make the research methods course more effective in Moroccan higher education? In this study, a qualitative content analysis was adopted to analyze students’ views and perspectives about the major factors behind their dissatisfaction with the course at the School of Arts and Humanities – University of Moulay Ismail. A semi-structured interview was used to collect data from 14 respondents from two different Master programs. The results show that there is a general consensus among the respondents about the major factors behind the ineffectiveness of the course. These factors include theory-practice gap, heavy reliance on theoretical knowledge at the expense of procedural knowledge, and ineffectiveness of some teachers. The findings also reveal that teaching research methods in Morocco requires more time, better equipment, and more competent teachers. Above all, the findings indicate that today there is an urgent need in Morocco to shift from teacher-centered approaches to learner-centered approaches in teaching the research methods course. These findings, thus, contribute to the existing literature by unraveling the factors that impede the learning process, and by suggesting a set of strategies that can make course more effective.

Keywords: competencies, learner-centered teaching, research methods, student autonomy, pedagogy

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Authors: João P. E. De Souza, Rob Dekkers

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Whereas lean product development aims at maximising customer value whilst optimising product and process design, the question arises whether this approach includes sustainability. A systematic literature review reveals that methods associated with this conceptualisation of product development are suitable for including sustainability, but that the criteria for the triple-bottom line need to be included when using these methods; this is particularly the case for social aspects. Thus, the main finding is that not new methods should be developed, but that existing methods should be more inclusive towards all aspects of sustainability and product life-cycle thinking.

Keywords: lean product development, product life-cycle, sustainability, systematic literature review, triple bottom-line

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Authors: Jacob Green, Cecilia Cabrera, Maximilian Jakobs, Andrea Dimitracopoulos, Mark van der Wilk, Ryan Greenhalgh

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Predicting drug properties is key in drug discovery to enable de-risking of assets before expensive clinical trials and to find highly active compounds faster. Interest from the machine learning community has led to the release of a variety of benchmark datasets and proposed methods. However, it remains unclear for practitioners which method or approach is most suitable, as different papers benchmark on different datasets and methods, leading to varying conclusions that are not easily compared. Our large-scale empirical study links together numerous earlier works on different datasets and methods, thus offering a comprehensive overview of the existing property classes, datasets, and their interactions with different methods. We emphasise the importance of uncertainty quantification and the time and, therefore, cost of applying these methods in the drug development decision-making cycle. To the best of the author's knowledge, it has been observed that the optimal approach varies depending on the dataset and that engineered features with classical machine learning methods often outperform deep learning. Specifically, QSAR datasets are typically best analysed with classical methods such as Gaussian Processes, while ADMET datasets are sometimes better described by Trees or deep learning methods such as Graph Neural Networks or language models. Our work highlights that practitioners do not yet have a straightforward, black-box procedure to rely on and sets a precedent for creating practitioner-relevant benchmarks. Deep learning approaches must be proven on these benchmarks to become the practical method of choice in drug property prediction.

Keywords: activity (QSAR), ADMET, classical methods, drug property prediction, empirical study, machine learning

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Authors: Muhammad Azmain Abdullah, Ar Rashedul, Mohammad Ali

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This paper scrutinizes the influences of turbulence on heat transport rate, Nusselt number. The subject matter of this investigation also deals with the improvement of heat transfer efficiency of the swirl flow obtained by rotating a twisted tape in a circular pipe. The conditions to be fulfilled to observe the impact of Reynolds number and rotational speed of twisted tape are: a uniform temperature on the outer surface of the pipe, the magnitude of velocity of water varying from 0.1 m/s to 0.7 m/s in order to alter Reynolds number and a rotational speed of 200 rpm to 600 rpm. The gyration of twisted tape increase by 17%. It is also observed that heat transfer is exactly proportional to inlet gauge pressure and reciprocally proportional to increase of twist ratio.

Keywords: swirl flow, twisted tape, twist ratio, heat transfer

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