Search results for: finite element analysis.
Commenced in January 2007
Frequency: Monthly
Edition: International
Paper Count: 9803

Search results for: finite element analysis.

8213 The Analysis and Simulation of TRACE in the Ultimate Response Guideline for Chinshan BWR/4 Nuclear Power Plant

Authors: J. R. Wang, H. T. Lin, H. C. Chen, C. Shih, S. W. Chen, S. C. Chiang, C. C. Liu

Abstract:

In this research, TRACE model of Chinshan BWR/4 nuclear power plant (NPP) has been developed for the simulation and analysis of ultimate response guideline (URG).The main actions of URG are the depressurization and low pressure water injection of reactor and containment venting. This research focuses to verify the URG efficiency under Fukushima-like conditions. TRACE analysis results show that the URG can keep the PCT below the criteria 1088.7 K under Fukushima-like conditions. It indicated that Chinshan NPP was safe.

Keywords: BWR, TRACE, safety analysis, URG.

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8212 Unsteady Flow between Two Concentric Rotating Spheres along with Uniform Transpiration

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

Abstract:

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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8211 Study on Clarification of the Core Technology in a Monozukuri Company

Authors: Nishiyama Toshiaki, Tadayuki Kyountani, Nguyen Huu Phuc, Shigeyuki Haruyama, Oke Oktavianty

Abstract:

It is important to clarify the company’s core technology in product development process to strengthen their power in providing technology that meets the customer requirement. QFD method is adopted to clarify the core technology through identifying the high element technologies that are related to the voice of customer, and offer the most delightful features for customer. AHP is used to determine the importance of evaluating factors. A case study was conducted by using this approach in Japan’s Monozukuri Company (so called manufacturing company) to clarify their core technology based on customer requirements.

Keywords: QFD, product development process, core technology, AHP.

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8210 Recycling-Oriented Product Assessment during Design Process with Usage of Agent Technology

Authors: Ewa Dostatni, Jacek Diakun, Damian Grajewski, Radosław Wichniarek, Anna Karwasz

Abstract:

In the paper the method of product analysis from recycling point of view has been described. The analysis bases on set of measures that assess a product from the point of view of final stages of its lifecycle. It was assumed that such analysis will be performed at the design phase – in order to conduct such analysis the computer system that aids the designer during the design process has been developed. The structure of the computer tool, based on agent technology, and example results has been also included in the paper.

Keywords: Agent technology, PLM, design for environment, ecodesign.

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8209 A Sequential Approach to Random-Effects Meta-Analysis

Authors: Samson Henry Dogo, Allan Clark, Elena Kulinskaya

Abstract:

The objective of meta-analysis is to combine results from several independent studies in order to create generalization and provide evidence base for decision making. But recent studies show that the magnitude of effect size estimates reported in many areas of research significantly changed over time and this can impair the results and conclusions of meta-analysis. A number of sequential methods have been proposed for monitoring the effect size estimates in meta-analysis. However they are based on statistical theory applicable only to fixed effect model (FEM) of meta-analysis. For random-effects model (REM), the analysis incorporates the heterogeneity variance, τ 2 and its estimation create complications. In this paper we study the use of a truncated CUSUM-type test with asymptotically valid critical values for sequential monitoring in REM. Simulation results show that the test does not control the Type I error well, and is not recommended. Further work required to derive an appropriate test in this important area of applications.

Keywords: Meta-analysis, random-effects model, sequential testing, temporal changes in effect sizes.

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8208 On the Free-Surface Generated by the Flow over an Obstacle in a Hydraulic Channel

Authors: M. Bouhadef, K. Bouzelha-Hammoum, T. Guendouzen-Dabouz, A. Younsi, T. Zitoun

Abstract:

The aim of this paper is to report the different experimental studies, conducted in the laboratory, dealing with the flow in the presence of an obstacle lying in a rectangular hydraulic channel. Both subcritical and supercritical regimes are considered. Generally, when considering the theoretical problem of the free-surface flow, in a fluid domain of finite depth, due to the presence of an obstacle, we suppose that the water is an inviscid fluid, which means that there is no sheared velocity profile, but constant upstream. In a hydraulic channel, it is impossible to satisfy this condition. Indeed, water is a viscous fluid and its velocity is null at the bottom. The two configurations are presented, i.e. a flow over an obstacle and a towed obstacle in a resting fluid.

Keywords: Experiments, free-surface flow, hydraulic channel, subcritical regime, supercritical flow.

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8207 Interconnect Analysis of a Novel Multiplexer Based Full-Adder Cell for Power and Propagation Delay Optimizations

Authors: G.Ramana Murthy, C.Senthilpari, P.Velrajkumar, Lim Tien Sze

Abstract:

The proposed multiplexer-based novel 1-bit full adder cell is schematized by using DSCH2 and its layout is generated by using microwind VLSI CAD tool. The adder cell layout interconnect analysis is performed by using BSIM4 layout analyzer. The adder circuit is compared with other six existing adder circuits for parametric analysis. The proposed adder cell gives better performance than the other existing six adder circuits in terms of power, propagation delay and PDP. The proposed adder circuit is further analyzed for interconnect analysis, which gives better performance than other adder circuits in terms of layout thickness, width and height.

Keywords: Full Adder, Interconnect Analysis, Low-Power, Multiplexer, Propagation Delay, Parametric Analysis.

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8206 Detection Characteristics of the Random and Deterministic Signals in Antenna Arrays

Authors: Olesya Bolkhovskaya, Alexey Davydov, Alexander Maltsev

Abstract:

In this paper, approach to incoherent signal detection in multi-element antenna array are researched and modeled. Two types of useful signals with unknown wavefront were considered: first one, deterministic (Barker code), and second one, random (Gaussian distribution). The derivation of the sufficient statistics took into account the linearity of the antenna array. The performance characteristics and detecting curves are modeled and compared for different useful signals parameters and for different number of elements of the antenna array. Results of researches in case of some additional conditions can be applied to a digital communications systems.

Keywords: Antenna array, detection curves, performance characteristics, quadrature processing, signal detection.

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8205 Application Potential of Selected Tools in Context of Critical Infrastructure Protection and Risk Analysis

Authors: Hromada Martin

Abstract:

Risk analysis is considered as a fundamental aspect relevant for ensuring the level of critical infrastructure protection, where the critical infrastructure is seen as system, asset or its part which is important for maintaining the vital societal functions. Article actually discusses and analyzes the potential application of selected tools of information support for the implementation and within the framework of risk analysis and critical infrastructure protection. Use of the information in relation to their risk analysis can be viewed as a form of simplifying the analytical process. It is clear that these instruments (information support) for these purposes are countless, so they were selected representatives who have already been applied in the selected area of critical infrastructure, or they can be used. All presented fact were the basis for critical infrastructure resilience evaluation methodology development.

Keywords: Critical infrastructure, Protection, Resilience, Risk Analysis.

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8204 Meshed Antenna for Ku-band Wireless Communication

Authors: Chokri Baccouch, Chayma Bahhar, Hedi Sakli, Nizar Sakli

Abstract:

In this article, we present the combination of an antenna patch structure with a photovoltaic cell in one device for telecommunication applications in isolated environments. The radiating patch element of a patch antenna was replaced by a solar cell. DC current generation is the original feature of the solar cell, but now it was additionally able to receive and transmit electromagnetic waves. A mathematical model which serves in the minimization of power losses of the cell and therefore the improvement in conversion performance was studied. Simulation results of this antenna show a resonance at a frequency of 16.55 GHz in Ku-band with a gain of 4.24 dBi.

Keywords: Electric power collected, optical and electrical losses, optimization of the grid of collection, patch antenna, photovoltaic cell.

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8203 A Markov Chain Approximation for ATS Modeling for the Variable Sampling Interval CCC Control Charts

Authors: Y. K. Chen, K. C. Chiou, C. Y. Chen

Abstract:

The cumulative conformance count (CCC) charts are widespread in process monitoring of high-yield manufacturing. Recently, it is found the use of variable sampling interval (VSI) scheme could further enhance the efficiency of the standard CCC charts. The average time to signal (ATS) a shift in defect rate has become traditional measure of efficiency of a chart with the VSI scheme. Determining the ATS is frequently a difficult and tedious task. A simple method based on a finite Markov Chain approach for modeling the ATS is developed. In addition, numerical results are given.

Keywords: Cumulative conformance count, variable sampling interval, Markov Chain, average time to signal, control chart.

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8202 Towards Development of Solution for Business Process-Oriented Data Analysis

Authors: M. Klimavicius

Abstract:

This paper proposes a modeling methodology for the development of data analysis solution. The Author introduce the approach to address data warehousing issues at the at enterprise level. The methodology covers the process of the requirements eliciting and analysis stage as well as initial design of data warehouse. The paper reviews extended business process model, which satisfy the needs of data warehouse development. The Author considers that the use of business process models is necessary, as it reflects both enterprise information systems and business functions, which are important for data analysis. The Described approach divides development into three steps with different detailed elaboration of models. The Described approach gives possibility to gather requirements and display them to business users in easy manner.

Keywords: Data warehouse, data analysis, business processmanagement.

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8201 A Direct Probabilistic Optimization Method for Constrained Optimal Control Problem

Authors: Akbar Banitalebi, Mohd Ismail Abd Aziz, Rohanin Ahmad

Abstract:

A new stochastic algorithm called Probabilistic Global Search Johor (PGSJ) has recently been established for global optimization of nonconvex real valued problems on finite dimensional Euclidean space. In this paper we present convergence guarantee for this algorithm in probabilistic sense without imposing any more condition. Then, we jointly utilize this algorithm along with control parameterization technique for the solution of constrained optimal control problem. The numerical simulations are also included to illustrate the efficiency and effectiveness of the PGSJ algorithm in the solution of control problems.

Keywords: Optimal Control Problem, Constraints, Direct Methods, Stochastic Algorithm

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8200 An Approach to Concerns and Aspects Mining for Web Applications

Authors: Carlo Bellettini, Alessandro Marchetto, Andrea Trentini

Abstract:

Web applications have become very complex and crucial, especially when combined with areas such as CRM (Customer Relationship Management) and BPR (Business Process Reengineering), the scientific community has focused attention to Web applications design, development, analysis, and testing, by studying and proposing methodologies and tools. This paper proposes an approach to automatic multi-dimensional concern mining for Web Applications, based on concepts analysis, impact analysis, and token-based concern identification. This approach lets the user to analyse and traverse Web software relevant to a particular concern (concept, goal, purpose, etc.) via multi-dimensional separation of concerns, to document, understand and test Web applications. This technique was developed in the context of WAAT (Web Applications Analysis and Testing) project. A semi-automatic tool to support this technique is currently under development.

Keywords: Aspect Mining, Concepts Analysis, Concerns Mining, Multi-Dimensional Separation of Concerns, Impact Analysis.

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8199 Critical Analysis of Heat Exchanger Cycle for its Maintainability Using Failure Modes and Effect Analysis and Pareto Analysis

Authors: Sayali Vyas, Atharva Desai, Shreyas Badave, Apurv Kulkarni, B. Rajiv

Abstract:

The Failure Modes and Effect Analysis (FMEA) is an efficient evaluation technique to identify potential failures in products, processes, and services. FMEA is designed to identify and prioritize failure modes. It proves to be a useful method for identifying and correcting possible failures at its earliest possible level so that one can avoid consequences of poor performance. In this paper, FMEA tool is used in detection of failures of various components of heat exchanger cycle and to identify critical failures of the components which may hamper the system’s performance. Further, a detailed Pareto analysis is done to find out the most critical components of the cycle, the causes of its failures, and possible recommended actions. This paper can be used as a checklist which will help in maintainability of the system.

Keywords: FMEA, heat exchanger cycle, Ishikawa diagram, Pareto analysis, risk priority number.

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8198 Broadband Annular-Ring Dielectric Resonator Antenna

Authors: Mohammad J. Almalkawi

Abstract:

A broadband wire monopole antenna loaded by inhomogeneous stack of annular dielectric ring resonators (DRRs) is proposed. The proposed antenna exhibits a broad impedance bandwidth from 3 to 30 GHz. This is achieved by adding an external step matching network at the antenna feed point. The matching network is comprised of three annular DRRs possessing different permittivity values and sharing the same axial over a finite ground plane. The antenna performance is characterized using full-wave EM simulation. Compared to previous-reported wire antennas with improved bandwidth achieved by DRRs, the proposed topology provides relatively compact realization and superior broadband performance.

Keywords: Broadband, dielectric ring resonator, wire monopole antenna.

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8197 Forecasting the Influences of Information and Communication Technology on the Structural Changes of Japanese Industrial Sectors: A Study Using Statistical Analysis

Authors: Ubaidillah Zuhdi, Shunsuke Mori, Kazuhisa Kamegai

Abstract:

The purpose of this study is to forecast the influences of information and communication technology (ICT) on the structural changes of Japanese economies. In this study, input-output (IO) and statistical approaches are used as analysis instruments. More specifically, this study employs Leontief IO coefficients and constrained multivariate regression (CMR) model in order to achieve the purpose. The periods of initial and forecast in this study are 2005 and 2015, respectively. In this study, ICT is represented by ICT capital stocks. This study conducts two levels of analysis, namely macro and micro. The results of macro level analysis show that the dynamics of Japanese economies on the forecast period, relative to the initial period, are not so high. We focus on (1) commerce, (2) business services and office supplies, and (3) personal services sectors when conducting the analysis of the micro level. Further, we analyze its specific IO coefficients when doing this analysis. The results of the analysis explain that ICT gives a strong influence on the changes of these coefficients from initial to forecast periods.

Keywords: Forecast, ICT, Structural changes, Japanese economies.

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8196 A Numerical Modeling of Piping Phenomenon in Earth Dams

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

Abstract:

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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8195 Probabilistic Simulation of Triaxial Undrained Cyclic Behavior of Soils

Authors: Arezoo Sadrinezhad, Kallol Sett, S. I. Hariharan

Abstract:

In this paper, a probabilistic framework based on Fokker-Planck-Kolmogorov (FPK) approach has been applied to simulate triaxial cyclic constitutive behavior of uncertain soils. The framework builds upon previous work of the writers, and it has been extended for cyclic probabilistic simulation of triaxial undrained behavior of soils. von Mises elastic-perfectly plastic material model is considered. It is shown that by using probabilistic framework, some of the most important aspects of soil behavior under cyclic loading can be captured even with a simple elastic-perfectly plastic constitutive model.

Keywords: Elasto-plasticity, uncertainty, soils, Fokker-Planck equation, Fourier Spectral method, Finite Difference method.

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8194 Comparison between Pushover Analysis Techniques and Validation of the Simplified Modal Pushover Analysis

Authors: N. F. Hanna, A. M. Haridy

Abstract:

One of the main drawbacks of the Modal Pushover Analysis (MPA) is the need to perform nonlinear time-history analysis, which complicates the analysis method and time. A simplified version of the MPA has been proposed based on the concept of the inelastic deformation ratio. Furthermore, the effect of the higher modes of vibration is considered by assuming linearly-elastic responses, which enables the use of standard elastic response spectrum analysis. In this thesis, the simplified MPA (SMPA) method is applied to determine the target global drift and the inter-story drifts of steel frame building. The effect of the higher vibration modes is considered within the framework of the SMPA. A comprehensive survey about the inelastic deformation ratio is presented. After that, a suitable expression from literature is selected for the inelastic deformation ratio and then implemented in the SMPA. The estimated seismic demands using the SMPA, such as target drift, base shear, and the inter-story drifts, are compared with the seismic responses determined by applying the standard MPA. The accuracy of the estimated seismic demands is validated by comparing with the results obtained by the nonlinear time-history analysis using real earthquake records.

Keywords: Modal analysis, pushover analysis, seismic performance, target displacement.

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8193 A Proposed Approach for Emotion Lexicon Enrichment

Authors: Amr Mansour Mohsen, Hesham Ahmed Hassan, Amira M. Idrees

Abstract:

Document Analysis is an important research field that aims to gather the information by analyzing the data in documents. As one of the important targets for many fields is to understand what people actually want, sentimental analysis field has been one of the vital fields that are tightly related to the document analysis. This research focuses on analyzing text documents to classify each document according to its opinion. The aim of this research is to detect the emotions from text documents based on enriching the lexicon with adapting their content based on semantic patterns extraction. The proposed approach has been presented, and different experiments are applied by different perspectives to reveal the positive impact of the proposed approach on the classification results.

Keywords: Document analysis, sentimental analysis, emotion detection, WEKA tool, NRC Lexicon.

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8192 Haptics Enabled of ine AFM Image Analysis

Authors: Bhatti A., Nahavandi S., Hossny M.

Abstract:

Current advancements in nanotechnology are dependent on the capabilities that can enable nano-scientists to extend their eyes and hands into the nano-world. For this purpose, a haptics (devices capable of recreating tactile or force sensations) based system for AFM (Atomic Force Microscope) is proposed. The system enables the nano-scientists to touch and feel the sample surfaces, viewed through AFM, in order to provide them with better understanding of the physical properties of the surface, such as roughness, stiffness and shape of molecular architecture. At this stage, the proposed work uses of ine images produced using AFM and perform image analysis to create virtual surfaces suitable for haptics force analysis. The research work is in the process of extension from of ine to online process where interaction will be done directly on the material surface for realistic analysis.

Keywords: Haptics, AFM, force feedback, image analysis.

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8191 Contact Problem for an Elastic Layered Composite Resting on Rigid Flat Supports

Authors: T. S. Ozsahin, V. Kahya, A. Birinci, A. O. Cakiroglu

Abstract:

In this study, the contact problem of a layered composite which consists of two materials with different elastic constants and heights resting on two rigid flat supports with sharp edges is considered. The effect of gravity is neglected. While friction between the layers is taken into account, it is assumed that there is no friction between the supports and the layered composite so that only compressive tractions can be transmitted across the interface. The layered composite is subjected to a uniform clamping pressure over a finite portion of its top surface. The problem is reduced to a singular integral equation in which the contact pressure is the unknown function. The singular integral equation is evaluated numerically and the results for various dimensionless quantities are presented in graphical forms.

Keywords: Frictionless contact, Layered composite, Singularintegral equation, The theory of elasticity.

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8190 Novelist Calls Out Poemist: A Psycholinguistic and Contrastive Analysis of the Errors in Turkish EFL Learners- Interlanguage

Authors: Mehmet Ozcan

Abstract:

This study is designed to investigate errors emerged in written texts produced by 30 Turkish EFL learners with an explanatory, and thus, qualitative perspective. Erroneous language elements were identified by the researcher first and then their grammaticality and intelligibility were checked by five native speakers of English. The analysis of the data showed that it is difficult to claim that an error stems from only one single factor since different features of an error are triggered by different factors. Our findings revealed two different types of errors: those which stem from the interference of L1 with L2 and those which are developmental ones. The former type contains more global errors whereas the errors in latter type are more intelligible.

Keywords: Contrastive analysis, Error analysis, Language acquisition, Language transfer, Turkish

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8189 Comparison of Parameterization Methods in Recognizing Spoken Arabic Digits

Authors: Ali Ganoun

Abstract:

This paper proposes evaluation of sound parameterization methods in recognizing some spoken Arabic words, namely digits from zero to nine. Each isolated spoken word is represented by a single template based on a specific recognition feature, and the recognition is based on the Euclidean distance from those templates. The performance analysis of recognition is based on four parameterization features: the Burg Spectrum Analysis, the Walsh Spectrum Analysis, the Thomson Multitaper Spectrum Analysis and the Mel Frequency Cepstral Coefficients (MFCC) features. The main aim of this paper was to compare, analyze, and discuss the outcomes of spoken Arabic digits recognition systems based on the selected recognition features. The results acqired confirm that the use of MFCC features is a very promising method in recognizing Spoken Arabic digits.

Keywords: Speech Recognition, Spectrum Analysis, Burg Spectrum, Walsh Spectrum Analysis, Thomson Multitaper Spectrum, MFCC.

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8188 Photonic Crystals for Novel Applications in Integrated-Optic Communication Systems and Devices

Authors: Vijay Janyani, Neetu Joshi, Jigyasa Pagaria, Parul Pathak

Abstract:

Photonic Crystal (PhC) based devices are being increasingly used in multifunctional, compact devices in integrated optical communication systems. They provide excellent controllability of light, yet maintaining the small size required for miniaturization. In this paper, the band gap properties of PhCs and their typical applications in optical waveguiding are considered. Novel PhC based applications such as nonlinear switching and tapers are considered and simulation results are shown using the accurate time-domain numerical method based on Finite Difference Time Domain (FDTD) scheme. The suitability of these devices for novel applications is discussed and evaluated.

Keywords: Band gap engineering, Nonlinear switching, Photonic crystals, PhC tapers, waveguides.

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8187 Trabecular Texture Analysis Using Fractal Metrics for Bone Fragility Assessment

Authors: Khaled Harrar, Rachid Jennane

Abstract:

The purpose of this study is the discrimination of 28 postmenopausal with osteoporotic femoral fractures from an agematched control group of 28 women using texture analysis based on fractals. Two pre-processing approaches are applied on radiographic images; these techniques are compared to highlight the choice of the pre-processing method. Furthermore, the values of the fractal dimension are compared to those of the fractal signature in terms of the classification of the two populations. In a second analysis, the BMD measure at proximal femur was compared to the fractal analysis, the latter, which is a non-invasive technique, allowed a better discrimination; the results confirm that the fractal analysis of texture on calcaneus radiographs is able to discriminate osteoporotic patients with femoral fracture from controls. This discrimination was efficient compared to that obtained by BMD alone. It was also present in comparing subgroups with overlapping values of BMD.

Keywords: Osteoporosis, fractal dimension, fractal signature, bone mineral density.

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8186 The Effect of Computer-Mediated vs. Face-to-Face Instruction on L2 Pragmatics: A Meta-Analysis

Authors: Marziyeh Yousefi, Hossein Nassaji

Abstract:

This paper reports the results of a meta-analysis of studies on the effects of instruction mode on learning second language pragmatics during the last decade (from 2006 to 2016). After establishing related inclusion/ exclusion criteria, 39 published studies were retrieved and included in the present meta-analysis. Studies were later coded for face-to-face and computer-assisted mode of instruction. Statistical procedures were applied to obtain effect sizes. It was found that Computer-Assisted-Language-Learning studies generated larger effects than Face-to-Face instruction.

Keywords: Meta-analysis, effect size, pragmatics, computer-assisted language learnin, face-to-face instruction, comprehensive meta-analysis software.

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8185 Investigation on Nanoparticle Velocity in Two Phase Approach

Authors: E. Mat Tokit, Yusoff M. Z, Mohammed H.

Abstract:

Numerical investigation on the generality of nanoparticle velocity equation had been done on the previous published work. The three dimensional governing equations (continuity, momentum and energy) were solved using finite volume method (FVM). Parametric study of thermal performance between pure water-cooled and nanofluid-cooled are evaluated for volume fraction in the range of 1% to 4%, and nanofluid type of gamma-Al2O3 at Reynolds number range of 67.41 to 286.77. The nanofluid is modeled using single and two phase approach. Three different existing Brownian motion velocities are applied in comparing the generality of the equation for a wide parametric condition. Deviation in between the Brownian motion velocity is identified to be due to the different means of mean free path and constant value used in diffusion equation.

Keywords: Brownian nanoparticle velocity, heat transfer enhancement, nanofluid, two phase model.

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8184 Ab Initio Molecular Dynamics Simulations of Furfural at the Liquid-Solid Interface

Authors: Sanwu Wang, Hongli Dang, Wenhua Xue, Darwin Shields, Xin Liu, Friederike C. Jentoft, Daniel E. Resasco

Abstract:

The bonding configuration and the heat of adsorption of a furfural molecule on the Pd(111) surface were determined by ab initio density-functional-theory calculations. The dynamics of pure liquid water, the liquid-solid interface formed by liquid water and the Pd(111) surface, as well as furfural at the water-Pd interface, were investigated by ab initio molecular dynamics simulations at finite temperatures. Calculations and simulations suggest that the bonding configurations at the water-Pd interface promote decarbonylation of furfural.

Keywords: Ab initio molecular dynamics simulations, bio-fuels, density functional theory, liquid-solid interfaces.

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