Search results for: Coefficient inequalities

Authors: O. Younis, J. Pallares, F. X. Grau

Abstract:

This paper presents and discusses the numerical simulations of transient laminar natural convection cooling of high Prandtl number fluids in cubical cavities, in which the six walls of the cavity are subjected to a step change in temperature. The effect of the fluid Prandtl number on the heat transfer coefficient is studied for three different fluids (Golden Syrup, Glycerin and Glycerin-water solution 50%). The simulations are performed at two different Rayleigh numbers (5·106 and 5·107) and six different Prandtl numbers (3 · 105 ≥Pr≥ 50). Heat conduction through the cavity glass walls is also considered. The propsed correlations of the averaged heat transfer coefficient (N u) showed that it is dependant on the initial Ra and almost independent on P r. The instantaneous flow patterns, temperature contours and time evolution of volume averaged temperature and heat transfer coefficient are presented and analyzed.

Keywords: Transient natural convection, High Prandtl number, variable viscosity.

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Authors: S. GhaffariTooran, H. Abolghasemi, H. Bahmanyar, M. Esmaeili, A. Safari

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Using plug flow model in conjunction with experimental solute concentration profiles, overall volumetric mass transfer coefficient based on continuous phase (Koca), in a packed liquid-liquid extraction column has been optimized. Number of 12 experiments has been done using standard system of water/acid acetic/toluene in a 6 cm diameter, 120 cm height column. Thorough consideration of influencing parameters we intended to correlate dimensionless parameters in term of overall Sherwood number which has an acceptable average error of about 15.8%.

Keywords: Packed column, mass transfer coefficient, solvent extraction, Sherwood number.

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Authors: Dursun Aydın, Bilgin Senel

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In this paper, the sum of squares in linear regression is reduced to sum of squares in semi-parametric regression. We indicated that different sums of squares in the linear regression are similar to various deviance statements in semi-parametric regression. In addition to, coefficient of the determination derived in linear regression model is easily generalized to coefficient of the determination of the semi-parametric regression model. Then, it is made an application in order to support the theory of the linear regression and semi-parametric regression. In this way, study is supported with a simulated data example.

Keywords: Semi-parametric regression, Penalized LeastSquares, Residuals, Deviance, Smoothing Spline.

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Authors: Deepak D, Anjaiah D, Yagnesh Sharma N.

Abstract:

It is well known that the abrasive particles in the abrasive water suspension has significant effect on the erosion characteristics of the inside surface of the nozzle. Abrasive particles moving with the flow cause severe skin friction effect, there by altering the nozzle diameter due to wear which in turn reflects on the life of the nozzle for effective machining. Various commercial abrasives are available for abrasive water jet machining. The erosion characteristic of each abrasive is different. In consideration of this aspect, in the present work, the effect of abrasive materials namely garnet, aluminum oxide and silicon carbide on skin friction coefficient due to wall shear stress and jet kinetic energy has been analyzed. It is found that the abrasive material of lower density produces a relatively higher skin friction effect and higher jet exit kinetic energy.

Keywords: Abrasive water suspension jet, Skin friction coefficient, Jet kinetic energy, Particulate loading, Stokes number.

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Authors: V. Piscopo

Abstract:

In the classical buckling analysis of rectangular plates subjected to the concurrent action of shear and uniaxial forces, the Euler shear buckling stress is generally evaluated separately, so that no influence on the shear buckling coefficient, due to the in-plane tensile or compressive forces, is taken into account. In this paper the buckling problem of simply supported rectangular plates, under the combined action of shear and uniaxial forces, is discussed from the beginning, in order to obtain new project formulas for the shear buckling coefficient that take into account the presence of uniaxial forces. Furthermore, as the classical expression of the shear buckling coefficient for simply supported rectangular plates is considered only a “rough" approximation, as the exact one is defined by a system of intersecting curves, the convergence and the goodness of the classical solution are analyzed, too. Finally, as the problem of the Euler shear buckling stress evaluation is a very important topic for a variety of structures, (e.g. ship ones), two numerical applications are carried out, in order to highlight the role of the uniaxial stresses on the plating scantling procedures and the goodness of the proposed formulas.

Keywords: Buckling analysis, Shear, Uniaxial Stresses.

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Authors: Neeta Awasthy, J.P.Saini, D.S.Chauhan

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ICA which is generally used for blind source separation problem has been tested for feature extraction in Speech recognition system to replace the phoneme based approach of MFCC. Applying the Cepstral coefficients generated to ICA as preprocessing has developed a new signal processing approach. This gives much better results against MFCC and ICA separately, both for word and speaker recognition. The mixing matrix A is different before and after MFCC as expected. As Mel is a nonlinear scale. However, cepstrals generated from Linear Predictive Coefficient being independent prove to be the right candidate for ICA. Matlab is the tool used for all comparisons. The database used is samples of ISOLET.

Keywords: Cepstral Coefficient, Distance measures, Independent Component Analysis, Linear Predictive Coefficients.

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Authors: Sukhwinder Singh Billing, Sushma Gupta, Sukhjit Singh Dhaliwal

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In the present paper, we obtain a sandwich-type theorem. As applications of our main result, we discuss the univalence and starlikeness of analytic functions in terms of certain differential subordinations and differential inequalities.

Keywords: Univalent function, Starlike function, Differential subordination, Differential superordination.

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Authors: Diego Garijo

Abstract:

A numerical approach for solving constant-coefficient differential equations whose solutions exhibit boundary layer structure is built by inserting Bernstein Partition of Unity into Galerkin variational weak form. Due to the reproduction capability of Bernstein basis, such implementation shows excellent accuracy at boundaries and is able to capture sharp gradients of the field variable by p-refinement using regular distributions of equi-spaced evaluation points. The approximation is subjected to convergence experimentation and a procedure to assemble the discrete equations without a background integration mesh is proposed.

Keywords: Bernstein polynomials, Galerkin, differential equation, boundary layer.

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Authors: Thejaswi H. Raya, Vineetha Bettaiah, Heggere S. Ranganath

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For over a decade, the Pulse Coupled Neural Network (PCNN) based algorithms have been successfully used in image interpretation applications including image segmentation. There are several versions of the PCNN based image segmentation methods, and the segmentation accuracy of all of them is very sensitive to the values of the network parameters. Most methods treat PCNN parameters like linking coefficient and primary firing threshold as global parameters, and determine them by trial-and-error. The automatic determination of appropriate values for linking coefficient, and primary firing threshold is a challenging problem and deserves further research. This paper presents a method for obtaining global as well as local values for the linking coefficient and the primary firing threshold for neurons directly from the image statistics. Extensive simulation results show that the proposed approach achieves excellent segmentation accuracy comparable to the best accuracy obtainable by trial-and-error for a variety of images.

Keywords: Automatic Selection of PCNN Parameters, Image Segmentation, Neural Networks, Pulse Coupled Neural Network

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Authors: J. Dutta, Narendranath S.

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In this research article a comprehensive investigation has been carried out to determine the effect of thermal cycle on temperature dependent process parameters developed during gas tungsten arc (GTA) welding of high carbon (AISI 1090) steel butt joints. An experiment based thermal analysis has been performed to obtain the thermal history. We have focused on different thermophysical properties such as thermal conductivity, heat transfer coefficient and cooling rate. Angular torch model has been utilized to find out the surface heat flux and its variation along the fusion zone as well as along the longitudinal direction from fusion boundary. After welding and formation of weld pool, heat transfer coefficient varies rapidly in the vicinity of molten weld bead and heat affected zone. To evaluate the heat transfer coefficient near the fusion line and near the rear end of the plate (low temperature region), established correlation has been implemented and has been compared with empirical correlation which is noted as coupled convective and radiation heat transfer coefficient. Change in thermal conductivity has been visualized by analytical model of moving point heat source. Rate of cooling has been estimated by using 2-dimensional mathematical expression of cooling rate and it has shown good agreement with experimental temperature cycle. Thermophysical properties have been varied randomly within 0 -10s time span.

Keywords: Thermal history, Gas tungsten arc welding, Butt joint, High carbon steel.

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Authors: Lenka Krulikovská, Jaroslav Polec

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In this paper we present a method of abrupt cut detection with a novel logic of frames- comparison. Actual frame is compared with its motion estimated prediction instead of comparison with successive frame. Four different similarity metrics were employed to estimate the resemblance of compared frames. Obtained results were evaluated by standard used measures of test accuracy and compared with existing approach. Based on the results, we claim the proposed method is more effective and Pearson correlation coefficient obtained the best results among chosen similarity metrics.

Keywords: Abrupt cut, mutual information, shot cut detection, Pearson correlation coefficient.

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Authors: M. Siosemarde, F. Kave, E. Pazira, H. Sedghi, S. J. Ghaderi

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Salinity is a measure of the amount of salts in the water. Total Dissolved Solids (TDS) as salinity parameter are often determined using laborious and time consuming laboratory tests, but it may be more appropriate and economical to develop a method which uses a more simple soil salinity index. Because dissolved ions increase salinity as well as conductivity, the two measures are related. The aim of this research was determine of constant coefficients for predicting of Total Dissolved Solids (TDS) based on Electrical Conductivity (EC) with Statistics of Correlation coefficient, Root mean square error, Maximum error, Mean Bias error, Mean absolute error, Relative error and Coefficient of residual mass. For this purpose, two experimental areas (S1, S2) of Khuzestan province-IRAN were selected and four treatments with three replications by series of double rings were applied. The treatments were included 25cm, 50cm, 75cm and 100cm water application. The results showed the values 16.3 & 12.4 were the best constant coefficients for predicting of Total Dissolved Solids (TDS) based on EC in Pilot S1 and S2 with correlation coefficient 0.977 & 0.997 and 191.1 & 106.1 Root mean square errors (RMSE) respectively.

Keywords: constant coefficients, electrical conductivity, Khuzestan plain and total dissolved solids.

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Authors: Mojtaba Ghodsi, Hamidreza Ziaifar, Morteza Mohammadzaheri, Payam Soltani

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This article presents an analytical model to estimate the harvested power from a Magnetostrictive cantilevered beam with tip excitation. Furthermore, the effects of internal and external damping on harvested power are investigated. The magnetostrictive material in this harvester is Galfenol. In comparison to other popular smart materials like Terfenol-D, Galfenol has higher strength and machinability. In this article, first, a mechanical model of the Euler-Bernoulli beam is employed to calculate the deflection of the harvester. Then, the magneto-mechanical equation of Galfenol is combined with Faraday's law to calculate the generated voltage of the Magnetostrictive cantilevered beam harvester. Finally, the beam model is incorporated in the aforementioned combination. The results show that a 30×8.5×1 mm Galfenol cantilever beam harvester with 80 turn pickup coil can generate up to 3.7 mV and 9 mW. Furthermore, sensitivity analysis made by Response Surface Method (RSM) shows that the harvested power is only sensitive to the internal damping coefficient.

Keywords: Internal damping coefficient, external damping coefficient, Euler-Bernoulli, energy harvester, Galfenol, magnetostrictive, response surface method.

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Authors: A. A. Hekmatzadeh, A. Karimi-Jashani, N. Talebbeydokhti

Abstract:

The rate of nitrate adsorption by a nitrate selective ion exchange resin was investigated in a well-stirred batch experiments. The kinetic experimental data were simulated with diffusion models including external mass transfer, particle diffusion and chemical adsorption. Particle pore volume diffusion and particle surface diffusion were taken into consideration separately and simultaneously in the modeling. The model equations were solved numerically using the Crank-Nicholson scheme. An optimization technique was employed to optimize the model parameters. All nitrate concentration decay data were well described with the all diffusion models. The results indicated that the kinetic process is initially controlled by external mass transfer and then by particle diffusion. The external mass transfer coefficient and the coefficients of pore volume diffusion and surface diffusion in all experiments were close to each other with the average value of 8.3×10-3 cm/S for external mass transfer coefficient. In addition, the models are more sensitive to the mass transfer coefficient in comparison with particle diffusion. Moreover, it seems that surface diffusion is the dominant particle diffusion in comparison with pore volume diffusion.

Keywords: External mass transfer, pore volume diffusion, surface diffusion, mass action law isotherm.

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Authors: Y. Galerkin, L. Marenina

Abstract:

Stator elements «Vane diffuser + crossover + return channel» of stages with different specific speed were investigated by CFD calculations. The regime parameter was introduced to present efficiency and loss coefficient performance of all elements together. Flow structure demonstrated advantages and disadvantages of design. Flow separation in crossovers was eliminated by its shape modification. Efficiency increased visibly. Calculated CFD performances are in acceptable correlation with predicted ones by engineering design method. The information obtained is useful for design method better calibration.

Keywords: Vane diffuser, return channel, crossover, efficiency, loss coefficient, inlet flow angle.

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Authors: Mahmoud Zarrini, R.N. Pralhad

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In this chapter, we have studied Variation of velocity in incompressible fluid over a moving surface. The boundary layer equations are on a fixed or continuously moving flat plate in the same or opposite direction to the free stream with suction and injection. The boundary layer equations are transferred from partial differential equations to ordinary differential equations. Numerical solutions are obtained by using Runge-Kutta and Shooting methods. We have found numerical solution to velocity and skin friction coefficient.

Keywords: Boundary layer, continuously moving surface, shooting method, skin friction coefficient.

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Authors: Reena Murali, David Peter S.

Abstract:

The small interfering RNA (siRNA) alters the regulatory role of mRNA during gene expression by translational inhibition. Recent studies show that upregulation of mRNA because serious diseases like cancer. So designing effective siRNA with good knockdown effects plays an important role in gene silencing. Various siRNA design tools had been developed earlier. In this work, we are trying to analyze the existing good scoring second generation siRNA predicting tools and to optimize the efficiency of siRNA prediction by designing a computational model using Artificial Neural Network and whole stacking energy (%G), which may help in gene silencing and drug design in cancer therapy. Our model is trained and tested against a large data set of siRNA sequences. Validation of our results is done by finding correlation coefficient of experimental versus observed inhibition efficacy of siRNA. We achieved a correlation coefficient of 0.727 in our previous computational model and we could improve the correlation coefficient up to 0.753 when the threshold of whole tacking energy is greater than or equal to -32.5 kcal/mol.

Keywords: Artificial Neural Network, Double Stranded RNA, RNA Interference, Short Interfering RNA.

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Authors: F. M. Ali, R. Nazar, N. M. Arifin, I. Pop

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In this paper, the problem of unsteady stagnation-point flow and heat transfer induced by a shrinking sheet in the presence of radiation effect is studied. The transformed boundary layer equations are solved numerically by the shooting method. The influence of radiation, unsteadiness and shrinking parameters, and the Prandtl number on the reduced skin friction coefficient and the heat transfer coefficient, as well as the velocity and temperature profiles are presented and discussed in detail. It is found that dual solutions exist and the temperature distribution becomes less significant with radiation parameter.

Keywords: Heat transfer, Radiation effect, Shrinking sheet Unsteady flow.

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Authors: S. Seyedtabaii, E. Seyedtabaii

Abstract:

Rounding of coefficients is a common practice in hardware implementation of digital filters. Where some coefficients are very close to zero or one, as assumed in this paper, this rounding action also leads to some computation reduction. Furthermore, if the discarded coefficient is of high order, a reduced order filter is obtained, otherwise the order does not change but computation is reduced. In this paper, the Least Squares approximation to rounded (or discarded) coefficient FIR filter is investigated. The result also succinctly extended to general type of FIR filters.

Keywords: Digital filter, filter approximation, least squares, model order reduction.

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Authors: Shams-Ul-Islam, Hamid Rahman, Waqas Sarwar Abbasi

Abstract:

Numerical calculations of flow around a square cylinder are presented using the multi-relaxation-time lattice Boltzmann method at Reynolds number 150. The effects of upstream locations, downstream locations and blockage are investigated systematically. A detail analysis are given in terms of time-trace analysis of drag and lift coefficients, power spectra analysis of lift coefficient, vorticity contours visualizations and phase diagrams. A number of physical quantities mean drag coefficient, drag coefficient, Strouhal number and root-mean-square values of drag and lift coefficients are calculated and compared with the well resolved experimental data and numerical results available in open literature. The results had shown that the upstream, downstream and height of the computational domain are at least 7.5, 37.5 and 12 diameters of the cylinder, respectively.

Keywords: Grid independence, Multi-relaxation-time lattice Boltzmann method, Physical quantities, Square cylinder, Vorticity contours visualizations.

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Authors: Ahmad Amiri, Hamed K. Arzani, S. N. Kazi, B. T. Chew

Abstract:

Since graphene nanoplatelet (GNP) is a promising material due to desirable thermal properties, this paper is related to the thermophysical and heat transfer performance of covalently functionalized GNP-based water/ethylene glycol nanofluid through an annular channel. After experimentally measuring thermophysical properties of prepared samples, a computational fluid dynamics study has been carried out to examine the heat transfer and pressure drop of well-dispersed and stabilized nanofluids. The effect of concentration of GNP and Reynolds number at constant wall temperature boundary condition under turbulent flow regime on convective heat transfer coefficient has been investigated. Based on the results, for different Reynolds numbers, the convective heat transfer coefficient of the prepared nanofluid is higher than that of the base fluid. Also, the enhancement of convective heat transfer coefficient and thermal conductivity increase with the increase of GNP concentration in base-fluid. Based on the results of this investigation, there is a significant enhancement on the heat transfer rate associated with loading well-dispersed GNP in base-fluid.

Keywords: Nanofluid, turbulent flow, forced convection flow, graphene, annular, annulus.

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Authors: M. Sadoughi, R. Ehsani

Abstract:

The aim of the present study is examining the relationship between conceptual organizational culture and the level of tolerance in employees of Islamic Azad University of Shahre Ghods. This research is a correlational and analytic-descriptive one. The samples included 144 individuals. A 24-item standard questionnaire of organizational culture by Cameron and Queen was used in this study. This questionnaire has six criteria and each criterion includes four items that each item indicates one cultural dimension. Reliability coefficient of this questionnaire was normed using Cronbach's alpha of 0.91. Also, the 25-item questionnaire of tolerance by Conor and Davidson was used. This questionnaire is in a five-degree Likert scale form. It has seven criteria and is designed to measure the power of coping with pressure and threat. It has the needed content reliability and its reliability coefficient is normed using Cronbach's alpha of 0.87. Data were analyzed using Pearson correlation coefficient and multivariable regression. The results showed among various dimensions of organizational culture, there is a positive significant relationship between three dimensions (family, adhocracy, bureaucracy) and tolerance, there is a negative significant relationship between dimension of market and tolerance and components of organizational culture have the power of prediction and explaining the tolerance. In this explanation, the component of family is the most effective and the best predictor of tolerance.

Keywords: Adhocracy, bureaucracy, organizational culture, tolerance.

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Authors: Jo˜ao Paulo Coelho, Wojciech Giernacki, Jos´e Boaventura-Cunha

Abstract:

The coefficient diagram method is primarily an algebraic control design method whose objective is to easily obtain a good controller with minimum user effort. As a matter of fact, if a system model, in the form of linear differential equations, is known, the user only need to define a time-constant and the controller order. The later can be established regarding the expected disturbance type via a lookup table first published by Koksal and Hamamci in 2004. However an inaccuracy in this table was detected and pointed-out in the present work. Moreover the above mentioned table was expanded in order to enclose any k order type disturbance.

Keywords: Coefficient diagram method, control system design, disturbance rejection.

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Authors: Hoda Zolfagharnejad, Behnam Kamkar, Omid Abdi

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Crop coefficient (Kc) is an important factor contributing to estimation of evapotranspiration, and is also used to determine the irrigation schedule. This study investigated and determined the monthly Kc of winter wheat (Triticum aestivum L.) using five vegetation indices (VIs): Normalized Difference Vegetation Index (NDVI), Difference Vegetation Index (DVI), Soil Adjusted Vegetation Index (SAVI), Infrared Percentage Vegetation Index (IPVI), and Ratio Vegetation Index (RVI) of four basins in Golestan province, Iran. 14 Landsat-8 images according to crop growth stage were used to estimate monthly Kc of wheat. VIs were calculated based on infrared and near infrared bands of Landsat 8 images using Geographical Information System (GIS) software. The best VIs were chosen after establishing a regression relationship among these VIs with FAO Kc and Kc that was modified for the study area by the previous research based on R² and Root Mean Square Error (RMSE). The result showed that local modified SAVI with R²= 0.767 and RMSE= 0.174 was the best index to produce monthly wheat Kc maps.

Keywords: Crop coefficient, remote sensing, vegetation indices, wheat.

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Authors: M. Anis-ur- Rehman, A. Abdullah, Mariam Ansari , Zeb-un-Nisa, M. S. Awan

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Samples of CoFe2-xCrxO4 where x varies from 0.0 to 0.5 were prepared by co-precipitation route. These samples were sintered at 750°C for 2 hours. These particles were characterized by X-ray diffraction (XRD) at room temperature. The FCC spinel structure was confirmed by XRD patterns of the samples. The crystallite sizes of these particles were calculated from the most intense peak by Scherrer formula. The crystallite sizes lie in the range of 37-60 nm. The lattice parameter was found decreasing upon substitution of Cr. DC electrical resistivity was measured as a function of temperature. The room temperature thermoelectric power was measured for the prepared samples. The magnitude of Seebeck coefficient depends on the composition and resistivity of the samples.

Keywords: Ferrites, crystallite size, drift mobility, seebeck coefficient, thermopower.

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Authors: M. H. Alhajeri, Jasem Alrajhi, Mohsen Alardhi, Saleh Alhajeri

Abstract:

A numerical prediction of flow in a tube bank is reported. The flow regimes considered cover a wide range of Reynolds numbers, which range from 380 to 99000 and which are equivalent to a range of inlet velocities from very low (0.072 m/s) to very high (60 m/s). In this study, calculations were made using the standard k-e model with standard wall function. The drag coefficient, skin friction drag, pressure drag, and pressure distribution around a tube were investigated. As the velocity increased, the drag coefficient decreased until the velocity exceeded 45 m/s, after which it increased. Furthermore, the pressure drag and skin friction drag depend on the velocity.

Keywords: Numerical, Fluid, Flow, Turbine, Cooling, Blade.

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Authors: Ana Paula P. dos Santos, Claudia R. Andrade, Edson L. Zaparoli

Abstract:

Pressure loss in ductworks is an important factor to be considered in design of engineering systems such as power-plants, refineries, HVAC systems to reduce energy costs. Ductwork can be composed by straight ducts and different types of fittings (elbows, transitions, converging and diverging tees and wyes). Duct fittings are significant sources of pressure loss in fluid distribution systems. Fitting losses can be even more significant than equipment components such as coils, filters, and dampers. At the present work, a conventional 90^o round elbow under turbulent incompressible airflow is studied. Mass, momentum, and k-e turbulence model equations are solved employing the finite volume method. The SIMPLE algorithm is used for the pressure-velocity coupling. In order to validate the numerical tool, the elbow pressure loss coefficient is determined using the same conditions to compare with ASHRAE database. Furthermore, the effect of Reynolds number variation on the elbow pressure loss coefficient is investigated. These results can be useful to perform better preliminary design of air distribution ductworks in air conditioning systems.

Keywords: Duct fitting, Pressure loss, Elbow.

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Authors: O. Afshar

Abstract:

A solar receiver is designed for operation under extremely uneven heat flux distribution, cyclic weather, and cloud transient cycle conditions, which can include large thermal stress and even receiver failure. In this study, the effect of different oil velocity on convection coefficient factor and impact of wind velocity on local Nusselt number by Finite Volume Method will be analyzed. This study is organized to give an overview of the numerical modeling using a MATLAB software, as an accurate, time efficient and economical way of analyzing the heat transfer trends over stationary receiver tube for different Reynolds number. The results reveal when oil velocity is below 0.33m/s, the value of convection coefficient is negligible at low temperature. The numerical graphs indicate that when oil velocity increases up to 1.2 m/s, heat convection coefficient increases significantly. In fact, a reduction in oil velocity causes a reduction in heat conduction through the glass envelope. In addition, the different local Nusselt number is reduced when the wind blows toward the concave side of the collector and it has a significant effect on heat losses reduction through the glass envelope.

Keywords: Receiver tube, heat convection, heat conduction, Nusselt number.

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Authors: C. Malça, N. Alves, A. Mateus

Abstract:

This work was one of the tasks of the Manufacturing2Client project, whose objective was to develop a frontal deflector to be commercialized in the automotive industry, using new project and manufacturing methods. In this task, in particular, it was proposed to develop the ability to predict computationally the aerodynamic influence of flow in vehicles, in an effort to reduce fuel consumption in vehicles from class 3 to 8. With this aim, two deflector models were developed and their aerodynamic performance analyzed. The aerodynamic study was done using the Computational Fluid Dynamics (CFD) software Ansys CFX and allowed the calculation of the drag coefficient caused by the vehicle motion for the different configurations considered. Moreover, the reduction of diesel consumption and carbon dioxide (CO2) emissions associated with the optimized deflector geometry could be assessed.

Keywords: Aerodynamic analysis, CFD, CO2 emissions, Drag coefficient, Frontal deflector, Fuel consumption.

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Authors: Madhusudan Purohit, Stephen Philip, Bharathkumar Inturi

Abstract:

In this paper we report the quantitative structure activity relationship of novel bis-triazole derivatives for predicting the activity profile. The full model encompassed a dataset of 46 Bis- triazoles. Tripos Sybyl X 2.0 program was used to conduct CoMSIA QSAR modeling. The Partial Least-Squares (PLS) analysis method was used to conduct statistical analysis and to derive a QSAR model based on the field values of CoMSIA descriptor. The compounds were divided into test and training set. The compounds were evaluated by various CoMSIA parameters to predict the best QSAR model. An optimum numbers of components were first determined separately by cross-validation regression for CoMSIA model, which were then applied in the final analysis. A series of parameters were used for the study and the best fit model was obtained using donor, partition coefficient and steric parameters. The CoMSIA models demonstrated good statistical results with regression coefficient (r²) and the cross-validated coefficient (q²) of 0.575 and 0.830 respectively. The standard error for the predicted model was 0.16322. In the CoMSIA model, the steric descriptors make a marginally larger contribution than the electrostatic descriptors. The finding that the steric descriptor is the largest contributor for the CoMSIA QSAR models is consistent with the observation that more than half of the binding site area is occupied by steric regions.

Keywords: 3D QSAR, CoMSIA, Triazoles.

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