Search results for: Numerical weather prediction

Authors: N. Ebrahimi, J. Rashidinia

Abstract:

In this paper, numerical solution of system of Fredholm and Volterra integral equations by means of the Spline collocation method is considered. This approximation reduces the system of integral equations to an explicit system of algebraic equations. The solution is collocated by cubic B-spline and the integrand is approximated by the Newton-Cotes formula. The error analysis of proposed numerical method is studied theoretically. The results are compared with the results obtained by other methods to illustrate the accuracy and the implementation of our method.

Keywords: Convergence analysis, Cubic B-spline, Newton- Cotes formula, System of Fredholm and Volterra integral equations.

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Authors: Hani M. Aburas

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“Dengue" is an African word meaning “bone breaking" because it causes severe joint and muscle pain that feels like bones are breaking. It is an infectious disease mainly transmitted by female mosquito, Aedes aegypti, and causes four serotypes of dengue viruses. In recent years, a dramatic increase in the dengue fever confirmed cases around the equator-s belt has been reported. Several conventional indices have been designed so far to monitor the transmitting vector populations known as House Index (HI), Container Index (CI), Breteau Index (BI). However, none of them describes the adult mosquito population size which is important to direct and guide comprehensive control strategy operations since number of infected people has a direct relationship with the vector density. Therefore, it is crucial to know the population size of the transmitting vector in order to design a suitable and effective control program. In this context, a study is carried out to report a new statistical index, ABURAS Index, using Poisson distribution based on the collection of vector population in Jeddah Governorate, Saudi Arabia.

Keywords: Poisson distribution, statistical index, prediction, Aedes aegypti.

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Authors: Firas M. Tuaimah, Huda M. Abdul Abbas

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Accurate Short Term Load Forecasting (STLF) is essential for a variety of decision making processes. However, forecasting accuracy can drop due to the presence of uncertainty in the operation of energy systems or unexpected behavior of exogenous variables. Interval Type 2 Fuzzy Logic System (IT2 FLS), with additional degrees of freedom, gives an excellent tool for handling uncertainties and it improved the prediction accuracy. The training data used in this study covers the period from January 1, 2012 to February 1, 2012 for winter season and the period from July 1, 2012 to August 1, 2012 for summer season. The actual load forecasting period starts from January 22, till 28, 2012 for winter model and from July 22 till 28, 2012 for summer model. The real data for Iraqi power system which belongs to the Ministry of Electricity.

Keywords: Short term load forecasting, prediction interval, type 2 fuzzy logic systems.

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Authors: Rami El-Hajj Mohamad, Mahmoud Skafi, Ali Massoud Haidar

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Several meteorological parameters were used for the  prediction of monthly average daily global solar radiation on  horizontal using recurrent neural networks (RNNs). Climatological  data and measures, mainly air temperature, humidity, sunshine  duration, and wind speed between 1995 and 2007 were used to design  and validate a feed forward and recurrent neural network based  prediction systems. In this paper we present our reference system  based on a feed-forward multilayer perceptron (MLP) as well as the  proposed approach based on an RNN model. The obtained results  were promising and comparable to those obtained by other existing  empirical and neural models. The experimental results showed the  advantage of RNNs over simple MLPs when we deal with time series  solar radiation predictions based on daily climatological data.

Keywords: Recurrent Neural Networks, Global Solar Radiation, Multi-layer perceptron, gradient, Root Mean Square Error.

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Authors: M. Chen, S-Q. Zhang, X. Wang, D. Tate

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This paper presents a numerical solution, namely limit and shakedown analysis, to predict the safety state of smart structures made of heterogeneous materials under unknown cyclic loadings, for instance, the flexure hinge in the micro-positioning stage driven by piezoelectric actuator. In combination of homogenization theory and finite-element method (FEM), the safety evaluation problem is converted to a large-scale nonlinear optimization programming for an acceptable bounded loading as the design reference. Furthermore, a general numerical scheme integrated with the FEM and interior-point-algorithm based optimization tool is developed, which makes the practical application possible.

Keywords: Limit state, shakedown analysis, homogenization, heterogeneous structure.

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Authors: Dong-Hyun Kim, Yoo-Han Kim

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In this study, aeroelastic response and performance analyses have been conducted for a 5MW-Class composite wind turbine blade model. Advanced coupled numerical method based on computational fluid dynamics (CFD) and computational flexible multi-body dynamics (CFMBD) has been developed in order to investigate aeroelastic responses and performance characteristics of the rotating composite blade. Reynolds-Averaged Navier-Stokes (RANS) equations with k-ω SST turbulence model were solved for unsteady flow problems on the rotating turbine blade model. Also, structural analyses considering rotating effect have been conducted using the general nonlinear finite element method. A fully implicit time marching scheme based on the Newmark direct integration method is applied to solve the coupled aeroelastic governing equations of the 3D turbine blade for fluid-structure interaction (FSI) problems. Detailed dynamic responses and instantaneous velocity contour on the blade surfaces which considering flow-separation effects were presented to show the multi-physical phenomenon of the huge rotating wind- turbine blade model.

Keywords: Computational Fluid Dynamics (CFD), Computational Multi-Body Dynamics (CMBD), Reynolds-averageNavier-Stokes (RANS), Fluid Structure Interaction (FSI), FiniteElement Method (FEM)

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Authors: M. S. Baazzim, M. S. Al-Saud, M. A. El-Kady

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In this paper, steady-state ampacity (current carrying capacity) evaluation of underground power cable system by using analytical and numerical methods for different conditions (depth of cable, spacing between phases, soil thermal resistivity, ambient temperature, wind speed), for two system voltage level were used 132 and 380 kV. The analytical method or traditional method that was used is based on the thermal analysis method developed by Neher-McGrath and further enhanced by International Electrotechnical Commission (IEC) and published in standard IEC 60287. The numerical method that was used is finite element method and it was recourse commercial software based on finite element method. 

Keywords: Cable ampacity, Finite element method, underground cable, thermal rating.

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Authors: Pradeep Kumar, Abdul Wahid

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Accurate software reliability prediction not only enables developers to improve the quality of software but also provides useful information to help them for planning valuable resources. This paper examines the performance of three well-known data mining techniques (CART, TreeNet and Random Forest) for predicting software reliability. We evaluate and compare the performance of proposed models with Cascade Correlation Neural Network (CCNN) using sixteen empirical databases from the Data and Analysis Center for Software. The goal of our study is to help project managers to concentrate their testing efforts to minimize the software failures in order to improve the reliability of the software systems. Two performance measures, Normalized Root Mean Squared Error (NRMSE) and Mean Absolute Errors (MAE), illustrate that CART model is accurate than the models predicted using Random Forest, TreeNet and CCNN in all datasets used in our study. Finally, we conclude that such methods can help in reliability prediction using real-life failure datasets.

Keywords: Classification, Cascade Correlation Neural Network, Random Forest, Software reliability, TreeNet.

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Authors: M. Tahar Bouzaher

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This study involves numerical simulation of the flow around a NACA2415 airfoil, with a 18° angle of attack, and flow separation control using a rod, It involves putting a cylindrical rod - upstream of the leading edge- in vertical translation movement in order to accelerate the transition of the boundary layer by interaction between the rod wake and the boundary layer. The viscous, nonstationary flow is simulated using ANSYS FLUENT 13. The rod movement is reproduced using the dynamic mesh technique and an in-house developed UDF (User Define Function). The frequency varies from 75 to 450 Hz and the considered amplitudes are 2%, and 3% of the foil chord. The frequency chosen closed to the frequency of separation. Our results showed a substantial modification in the flow behavior and a maximum drag reduction of 61%.

Keywords: CFD, Flow separation, Active control, Boundary layer, rod, NACA 2415.

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Authors: Yong-Quan Zhou, Deng-Xu He, Zheng Nong

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In this paper two models using a functional network were employed to solving classification problem. Functional networks are generalized neural networks, which permit the specification of their initial topology using knowledge about the problem at hand. In this case, and after analyzing the available data and their relations, we systematically discuss a numerical analysis method used for functional network, and apply two functional network models to solving XOR problem. The XOR problem that cannot be solved with two-layered neural network can be solved by two-layered functional network, which reveals a potent computational power of functional networks, and the performance of the proposed model was validated using classification problems.

Keywords: Functional network, neural network, XOR problem, classification, numerical analysis method.

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Authors: O. Mahian, A. B. Rahimi, A. Kianifar, A. Jabari Moghadam

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In this study, the numerical solution of unsteady flow between two concentric rotating spheres with suction and blowing at their boundaries is presented. The spheres are rotating about a common axis of rotation while their angular velocities are constant. The Navier-Stokes equations are solved by employing the finite difference method and implicit scheme. The resulting flow patterns are presented for various values of the flow parameters including rotational Reynolds number Re , and a blowing/suction Reynolds number Rew . Viscous torques at the inner and the outer spheres are calculated, too. It is seen that increasing the amount of suction and blowing decrease the size of eddies generated in the annulus.

Keywords: Concentric spheres, numerical study, suction andblowing, unsteady flow, viscous torque.

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Authors: Young-Kyun Kim, Tae-Gu Lee, Jin-Huek Hur, Sung-Jae Moon, Jae-Heon Lee

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In this paper, three dimensional flow characteristic was presented by a revision of an impeller of an axial turbo fan for improving the airflow rate and the static pressure. TO consider an incompressible steady three-dimensional flow, the RANS equations are used as the governing equations, and the standard k-ε turbulence model is chosen. The pitch angles of 44°, 54°, 59°, and 64° are implemented for the numerical model. The numerical results show that airflow rates of each pitch angle are 1,175 CMH, 1,270 CMH, 1,340 CMH, and 800 CMH, respectively. The difference of the static pressure at impeller inlet and outlet are 120 Pa, 214 Pa, 242 Pa, and 60 Pa according to respective pitch angles. It means that the 59° of the impeller pitch angle is optimal to improve the airflow rate and the static pressure.

Keywords: Axial turbo fan, Impeller, Blade, Pitch angle.

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Authors: Peter Odero Akuon

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A rain cell ratio model is proposed that computes attenuation of the smallest rain cell which represents the maximum rain rate value i.e. the cell size when rainfall rate is exceeded 0.01% of the time, R_0.01 and predicts attenuation for other cells as the ratio with this maximum. This model incorporates the dependence of the path factor r on the ellipsoidal path variation of the Fresnel zone at different frequencies. In addition, the inhomogeneity of rainfall is modeled by a rain drop packing density factor. In order to derive the model, two empirical methods that can be used to find rain cell size distribution D_c are presented. Subsequently, attenuation measurements from different climatic zones for terrestrial radio links with frequencies F in the range 7-38 GHz are used to test the proposed model. Prediction results show that the path factor computed from the rain cell ratio technique has improved reliability when compared with other path factor and effective rain rate models, including the current ITU-R 530-15 model of 2013.

Keywords: Packing density of rain drops, prediction model, rain attenuation, rain cell ratio technique.

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Authors: Rajendra K. Ray, H. V. R. Mittal

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A numerical study is made of laminar, unsteady flow behind a rotationally oscillating circular cylinder using a recently developed higher order compact (HOC) scheme. The stream function vorticity formulation of Navier-Stokes (N-S) equations in cylindrical polar coordinates are considered as the governing equations. The temporal behaviour of vortex formation and relevant streamline patterns of the flow are scrutinized over broad ranges of two externally specified parameters namely dimensionless forced oscillating frequency Sf and dimensionless peak rotation rate αm for the Reynolds-s number Re = 200. Excellent agreements are found both qualitatively and quantitatively with the existing experimental and standard numerical results.

Keywords: HOC, Navier-Stokes, non-uniform polar grids, rotationally oscillating cylinder.

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Authors: Mahmoud R. Shaghaghian

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Amount of dissolve oxygen in a river has a great direct affect on aquatic macroinvertebrates and this would influence on the region ecosystem indirectly. In this paper it is tried to predict dissolved oxygen in rivers by employing an easy Fuzzy Logic Modeling, Wang Mendel method. This model just uses previous records to estimate upcoming values. For this purpose daily and hourly records of eight stations in Au Sable watershed in Michigan, United States are employed for 12 years and 50 days period respectively. Calculations indicate that for long period prediction it is better to increase input intervals. But for filling missed data it is advisable to decrease the interval. Increasing partitioning of input and output features influence a little on accuracy but make the model too time consuming. Increment in number of input data also act like number of partitioning. Large amount of train data does not modify accuracy essentially, so, an optimum training length should be selected.

Keywords: Dissolved oxygen, Au Sable, fuzzy logic modeling, Wang Mendel.

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Authors: A. Nuric, S. Nuric, L. Kricak, I. Lapandic, R. Husagic

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This paper describes topic of computer simulation with regard to the ground movement above an underground mine. Simulation made with software package ADINA for nonlinear elastic-plastic analysis with finite elements method. The one of representative profiles from Mine 'Stara Jama' in Zenica has been investigated. A collection and selection of both geo-mechanical data and geometric parameters of the mine was necessary for performing these simulations. Results of estimation have been compared with measured values (vertical displacement of surface), and then simulation performed with assumed dynamic and dimensions of excavation, over a period of time. Results are presented with bitmaps and charts.

Keywords: Computer, finite element method, mine, nonlinear analysis, numerical modeling, simulation, subsidence.

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Authors: Sanja Pfeifer, Nataša Šarlija, Marina Jeger, Ana Bilandžić

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The purpose of this study is to explore the different facets of growth among micro, small and medium-sized firms in Croatia and to analyze the differences between models designed for all micro, small and medium-sized firms and those in creative industries. Three growth prediction models were designed and tested using the growth of sales, employment and assets of the company as dependent variables. The key drivers of sales growth are: prudent use of cash, industry affiliation and higher share of intangible assets. Growth of assets depends on retained profits, internal and external sources of financing, as well as industry affiliation. Growth in employment is closely related to sources of financing, in particular, debt and it occurs less frequently than growth in sales and assets. The findings confirm the assumption that growth strategies of small and medium-sized enterprises (SMEs) in creative industries have specific differences in comparison to SMEs in general. Interestingly, only 2.2% of growing enterprises achieve growth in employment, assets and sales simultaneously.

Keywords: Creative industries, growth prediction model, growth determinants, growth measures.

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Authors: Azmi Ibrahim, Nor Azan Mat Zin, Noraidah Sahari Ashaari

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Dengue fever is prevalent in Malaysia with numerous cases including mortality recorded over the years. Public education on the prevention of the desease through various means has been carried out besides the enforcement of legal means to eradicate Aedes mosquitoes, the dengue vector breeding ground. Hence, other means need to be explored, such as predicting the seasonal peak period of the dengue outbreak and identifying related climate factors contributing to the increase in the number of mosquitoes. Simulation model can be employed for this purpose. In this study, we created a simulation of system dynamic to predict the spread of dengue outbreak in Hulu Langat, Selangor Malaysia. The prototype was developed using STELLA 9.1.2 software. The main data input are rainfall, temperature and denggue cases. Data analysis from the graph showed that denggue cases can be predicted accurately using these two main variables- rainfall and temperature. However, the model will be further tested over a longer time period to ensure its accuracy, reliability and efficiency as a prediction tool for dengue outbreak.

Keywords: dengue fever, prediction, system dynamic, simulation

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Authors: O. Belalia Douma, B. Boukhatem, M. Ghrici

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Self-compacting concrete (SCC) developed in Japan in the late 80s has enabled the construction industry to reduce demand on the resources, improve the work condition and also reduce the impact of environment by elimination of the need for compaction. Fuzzy logic (FL) approaches has recently been used to model some of the human activities in many areas of civil engineering applications. Especially from these systems in the model experimental studies, very good results have been obtained. In the present study, a model for predicting compressive strength of SCC containing various proportions of fly ash, as partial replacement of cement has been developed by using Fuzzy Inference System (FIS). For the purpose of building this model, a database of experimental data were gathered from the literature and used for training and testing the model. The used data as the inputs of fuzzy logic models are arranged in a format of five parameters that cover the total binder content, fly ash replacement percentage, water content, superplasticizer and age of specimens. The training and testing results in the fuzzy logic model have shown a strong potential for predicting the compressive strength of SCC containing fly ash in the considered range.

Keywords: Self-compacting concrete, fly ash, strength prediction, fuzzy logic.

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Authors: Mohamed Elghorab, Vendra C. Madhav Rao, Jennifer X. Wen

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Turbulence modelling is still evolving, and efforts are on to improve and develop numerical methods to simulate the real turbulence structures by using the empirical and experimental information. The monotonically integrated large eddy simulation (MILES) is an attractive approach for modelling turbulence in high Re flows, which is based on the solving of the unfiltered flow equations with no explicit sub-grid scale (SGS) model. In the current work, this approach has been used, and the action of the SGS model has been included implicitly by intrinsic nonlinear high-frequency filters built into the convection discretization schemes. The MILES solver is developed using the opensource CFD OpenFOAM libraries. The role of flux limiters schemes namely, Gamma, superBee, van-Albada and van-Leer, is studied in predicting turbulent statistical quantities for a fully developed channel flow with a friction Reynolds number, Re_T = 180, and compared the numerical predictions with the well-established Direct Numerical Simulation (DNS) results for studying the wall generated turbulence. It is inferred from the numerical predictions that Gamma, van-Leer and van-Albada limiters produced more diffusion and overpredicted the velocity profiles, while superBee scheme reproduced velocity profiles and turbulence statistical quantities in good agreement with the reference DNS data in the streamwise direction although it deviated slightly in the spanwise and normal to the wall directions. The simulation results are further discussed in terms of the turbulence intensities and Reynolds stresses averaged in time and space to draw conclusion on the flux limiter schemes performance in OpenFOAM context.

Keywords: Flux limiters, MILES, OpenFOAM, turbulence structures, TVD schemes.

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Authors: M. Raciti Castelli, P. Cioppa, E. Benini

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The flow field around a flat plate of infinite span has been investigated for several values of the angle of attack. Numerical predictions have been compared to experimental measurements, in order to examine the effect of turbulence model and grid resolution on the resultant aerodynamic forces acting on the plate. Also the influence of the free-stream turbulence intensity, at the entrance of the computational domain, has been investigated. A full campaign of simulations has been conducted for three inclination angles (9°, 15° and 30°), in order to obtain some practical guidelines to be used for the simulation of the flow field around inclined plates and discs.

Keywords: CFD, lift, drag, flat plate

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Authors: Komeil Valipourian

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Urban advances and the growing need for developing infrastructures has increased the importance of deep excavations. In this study, after the introducing probability analysis as an important issue, an attempt has been made to apply it for the deep excavation project of Bangkok’s Metro as a case study. For this, the numerical probability model has been developed based on the Finite Difference Method and Monte Carlo sampling approach. The results indicate that disregarding the issue of probability in this project will result in an inappropriate design of the retaining structure. Therefore, probabilistic redesign of the support is proposed and carried out as one of the applications of probability analysis. A 50% reduction in the flexural strength of the structure increases the failure probability just by 8% in the allowable range and helps improve economic conditions, while maintaining mechanical efficiency. With regard to the lack of efficient design in most deep excavations, by considering geometrical and geotechnical variability, an attempt was made to develop an optimum practical design standard for deep excavations based on failure probability. On this basis, a practical relationship is presented for estimating the maximum allowable horizontal displacement, which can help improve design conditions without developing the probability analysis.

Keywords: Numerical probability modeling, deep excavation, allowable maximum displacement, finite difference method, FDM.

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Authors: Omer F. Can, Nevin Celik

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In this study, a semi-cylinder obstacle placed in a channel is handled to determine the effect of flow and heat transfer around the obstacle. Both faces of the semi-cylinder are used in the numerical analysis. First, the front face of the semi-cylinder is stated perpendicular to flow, than the rear face is placed. The study is carried out numerically, by using commercial software ANSYS 11.0. The well-known κ-ε model is applied as the turbulence model. Reynolds number is in the range of 104 to 105 and air is assumed as the flowing fluid. The results showed that, heat transfer increased approximately 15 % in the front faze case, while it enhanced up to 28 % in the rear face case.

Keywords: External flow, semi-cylinder obstacle, heat transfer, friction.

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Authors: D. Kim

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Numerical simulations are performed for laminar continuous and pulsed jets impinging on a surface in order to investigate the effects of pulsing frequency on the heat transfer characteristics. The time-averaged Nusselt number of pulsed jets is larger in the impinging jet region as compared to the continuous jet, while it is smaller in the outer wall jet region. At the stagnation point, the mean and RMS Nusselt numbers become larger and smaller, respectively, as the pulsing frequency increases. Unsteady behaviors of vortical fluid motions and temperature field are also investigated to understand the underlying mechanisms of heat transfer enhancement.

Keywords: Pulsed slot jet, impingement, pulsing frequency, heat transfer enhancement.

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Authors: N. Zaki Alamdari, M. Banihashemi, A. Mirghasemi

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To estimate the risks of dam failure phenomenon, it is necessary to understand this phenomenon and the involved governing factors. Overtopping and piping are the two main reasons of earthdam failures. In the piping context, the piping is determined as a phenomenon which is occurred between two phases, the water liquid and the solid soil. In this investigation, the onset of piping and its development, as well as the movement of water in soil, are numerically approached. In this regard, a one-dimensional numerical model based on the mass-conserving finite-volume method is developed and applied in order to simulate the piping phenomenon in a continuous circular tunnel of given initial length and radius, located between upstream and downstream. The simulation result includes the time-variations of radius along the tunnel until the radius value reaches its critical and the piping phenomenon converts to overtopping.

Keywords: Earth dam, dam break, piping, internal erosion

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Authors: Rafał Adamczak

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State-of-the-art methods for secondary structure (Porter, Psi-PRED, SAM-T99sec, Sable) and solvent accessibility (Sable, ACCpro) predictions use evolutionary profiles represented by the position specific scoring matrix (PSSM). It has been demonstrated that evolutionary profiles are the most important features in the feature space for these predictions. Unfortunately applying PSSM matrix leads to high dimensional feature spaces that may create problems with parameter optimization and generalization. Several recently published suggested that applying feature extraction for the PSSM matrix may result in improvements in secondary structure predictions. However, none of the top performing methods considered here utilizes dimensionality reduction to improve generalization. In the present study, we used simple and fast methods for features selection (t-statistics, information gain) that allow us to decrease the dimensionality of PSSM matrix by 75% and improve generalization in the case of secondary structure prediction compared to the Sable server.

Keywords: Secondary structure prediction, feature selection, position specific scoring matrix.

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Authors: Majid Mirzaei, Saeid Samiezadeh , Abbas Khodadadi, Mohammad R. Ghazavi

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This paper presents a novel method for prediction of the mechanical behavior of proximal femur using the general framework of the quantitative computed tomography (QCT)-based finite element Analysis (FEA). A systematic imaging and modeling procedure was developed for reliable correspondence between the QCT-based FEA and the in-vitro mechanical testing. A speciallydesigned holding frame was used to define and maintain a unique geometrical reference system during the analysis and testing. The QCT images were directly converted into voxel-based 3D finite element models for linear and nonlinear analyses. The equivalent plastic strain and the strain energy density measures were used to identify the critical elements and predict the failure patterns. The samples were destructively tested using a specially-designed gripping fixture (with five degrees of freedom) mounted within a universal mechanical testing machine. Very good agreements were found between the experimental and the predicted failure patterns and the associated load levels.

Keywords: Bone, Osteoporosis, Noninvasive methods, Failure Analysis

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Authors: Radouane Elbahjaoui, Hamid El Qarnia

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The present work aims to investigate numerically the thermal and flow characteristics of a rectangular latent heat storage unit (LHSU) during the melting process of a phase change material (PCM). The LHSU consists of a number of vertical and identical plates of PCM separated by rectangular channels. The melting process is initiated when the LHSU is heated by a heat transfer fluid (HTF: water) flowing in channels in a downward or upward direction. The proposed study is motivated by the need to optimize the thermal performance of the LHSU by accelerating the charging process. A mathematical model is developed and a fixed-grid enthalpy formulation is adopted for modeling the melting process coupling with convection-conduction heat transfer. The finite volume method was used for discretization. The obtained numerical results are compared with experimental, analytical and numerical ones found in the literature and reasonable agreement is obtained. Thereafter, the numerical investigations were carried out to highlight the effects of the HTF flow direction and the aspect ratio of the PCM slabs on the heat transfer characteristics and thermal performance enhancement of the LHSU.

Keywords: Phase change material, thermal energy storage, latent heat storage unit, melting.

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Authors: Dhananjay C. Joshi, Jung-Hsin Lin

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Protein-protein interactions (PPI) play a crucial role in many biological processes such as cell signalling, transcription, translation, replication, signal transduction, and drug targeting, etc. Structural information about protein-protein interaction is essential for understanding the molecular mechanisms of these processes. Structures of protein-protein complexes are still difficult to obtain by biophysical methods such as NMR and X-ray crystallography, and therefore protein-protein docking computation is considered an important approach for understanding protein-protein interactions. However, reliable prediction of the protein-protein complexes is still under way. In the past decades, several grid-based docking algorithms based on the Katchalski-Katzir scoring scheme were developed, e.g., FTDock, ZDOCK, HADDOCK, RosettaDock, HEX, etc. However, the success rate of protein-protein docking prediction is still far from ideal. In this work, we first propose a more practical measure for evaluating the success of protein-protein docking predictions,the rate of first success (RFS), which is similar to the concept of mean first passage time (MFPT). Accordingly, we have assessed the ZDOCK bound and unbound benchmarks 2.0 and 3.0. We also createda new benchmark set for protein-protein docking predictions, in which the complexes have experimentally determined binding affinity data. We performed free energy calculation based on the solution of non-linear Poisson-Boltzmann equation (nlPBE) to improve the binding mode prediction. We used the well-studied thebarnase-barstarsystem to validate the parameters for free energy calculations. Besides,thenlPBE-based free energy calculations were conducted for the badly predicted cases by ZDOCK and ZRANK. We found that direct molecular mechanics energetics cannot be used to discriminate the native binding pose from the decoys.Our results indicate that nlPBE-based calculations appeared to be one of the promising approaches for improving the success rate of binding pose predictions.

Keywords: protein-protein docking, protein-protein interaction, molecular mechanics energetics, Poisson-Boltzmann calculations

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Authors: Sylwia Wiewiorowska, Zbigniew Muskalski

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The strain intensity and redundant strains, dependent in multistage TRIP wire drawing processes from values used single partial reductions, should influence on the intensity of transformation the retained austenite into martensite and thereby on mechanical properties of drawn wires. The numerical analysis of drawing processes with use of Drawing 2D programme, for steel wires made from TRIP steel with 0,29% has been shown in the work. The change of strain intensity εc and the values of redundant strain εxy, has been determined for particular draws in dependence of used single partial reductions.

Keywords: Steel wire, TRIP steel, drawing processes, fem modelling.

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