Search results for: temperature models

Authors: S. M. Gupta, Vanita Aggarwal, Som Nath Sachdeva

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The work reported through this paper is an experimental work conducted on High Performance Concrete (HPC) with super plasticizer with the aim to develop some models suitable for prediction of compressive strength of HPC mixes. In this study, the effect of varying proportions of fly ash (0% to 50% @ 10% increment) on compressive strength of high performance concrete has been evaluated. The mix designs studied were M30, M40 and M50 to compare the effect of fly ash addition on the properties of these concrete mixes. In all eighteen concrete mixes that have been designed, three were conventional concretes for three grades under discussion and fifteen were HPC with fly ash with varying percentages of fly ash. The concrete mix designing has been done in accordance with Indian standard recommended guidelines. All the concrete mixes have been studied in terms of compressive strength at 7 days, 28 days, 90 days, and 365 days. All the materials used have been kept same throughout the study to get a perfect comparison of values of results. The models for compressive strength prediction have been developed using Linear Regression method (LR), Artificial Neural Network (ANN) and Leave-One-Out Validation (LOOV) methods.

Keywords: ANN, concrete mixes, compressive strength, fly ash, high performance concrete, linear regression, strength prediction models.

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Authors: Adnan Mazari, Engin Akcagun, Antonin Havelka, Funda Buyuk Mazari, Pavel Kejzlar

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This article experimentally investigates various physical properties of special fire retardant sewing threads under different sewing speeds. The aramid threads are common for sewing the fire-fighter clothing due to high strength and high melting temperature. 3 types of aramid threads with different linear densities are used for sewing at different speed of 2000 to 4000 r/min. The needle temperature is measured at different speeds of sewing and tensile properties of threads are measured before and after the sewing process respectively. The results shows that the friction and abrasion during the sewing process causes a significant loss to the tensile properties of the threads and needle temperature rises to nearly 300^oC at 4000 r/min of machine speed. The Scanning electron microscope images are taken before and after the sewing process and shows no melting spots but significant damage to the yarn. It is also found that machine speed of 2000r/min is ideal for sewing firefighter clothing for higher tensile properties and production.

Keywords: Kevlar, needle temperature, Nomex, sewing.

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Authors: Fazıl Gökgöz, Fahrettin Filiz

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Load forecasting has become crucial in recent years and become popular in forecasting area. Many different power forecasting models have been tried out for this purpose. Electricity load forecasting is necessary for energy policies, healthy and reliable grid systems. Effective power forecasting of renewable energy load leads the decision makers to minimize the costs of electric utilities and power plants. Forecasting tools are required that can be used to predict how much renewable energy can be utilized. The purpose of this study is to explore the effectiveness of LSTM-based neural networks for estimating renewable energy loads. In this study, we present models for predicting renewable energy loads based on deep neural networks, especially the Long Term Memory (LSTM) algorithms. Deep learning allows multiple layers of models to learn representation of data. LSTM algorithms are able to store information for long periods of time. Deep learning models have recently been used to forecast the renewable energy sources such as predicting wind and solar energy power. Historical load and weather information represent the most important variables for the inputs within the power forecasting models. The dataset contained power consumption measurements are gathered between January 2016 and December 2017 with one-hour resolution. Models use publicly available data from the Turkish Renewable Energy Resources Support Mechanism. Forecasting studies have been carried out with these data via deep neural networks approach including LSTM technique for Turkish electricity markets. 432 different models are created by changing layers cell count and dropout. The adaptive moment estimation (ADAM) algorithm is used for training as a gradient-based optimizer instead of SGD (stochastic gradient). ADAM performed better than SGD in terms of faster convergence and lower error rates. Models performance is compared according to MAE (Mean Absolute Error) and MSE (Mean Squared Error). Best five MAE results out of 432 tested models are 0.66, 0.74, 0.85 and 1.09. The forecasting performance of the proposed LSTM models gives successful results compared to literature searches.

Keywords: Deep learning, long-short-term memory, energy, renewable energy load forecasting.

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Authors: Herlandson C. Moura, Jorge H. Bidinotto, Eduardo M. Belo

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The present work proposes the development of an adaptive control system which enables the suppression of Pilot Induced Oscillations (PIO) in Digital Fly-By-Wire (DFBW) aircrafts. The proposed system consists of a Modified Model Reference Adaptive Control (M-MRAC) integrated with the Gain Scheduling technique. The PIO oscillations are detected using a Real Time Oscillation Verifier (ROVER) algorithm, which then enables the system to switch between two reference models; one in PIO condition, with low proneness to the phenomenon and another one in normal condition, with high (or medium) proneness. The reference models are defined in a closed loop condition using the Linear Quadratic Regulator (LQR) control methodology for Multiple-Input-Multiple-Output (MIMO) systems. The implemented algorithms are simulated in software implementations with state space models and commercial flight simulators as the controlled elements and with pilot dynamics models. A sequence of pitch angles is considered as the reference signal, named as Synthetic Task (Syntask), which must be tracked by the pilot models. The initial outcomes show that the proposed system can detect and suppress (or mitigate) the PIO oscillations in real time before it reaches high amplitudes.

Keywords: Adaptive control, digital fly-by-wire, oscillations suppression, PIO.

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Authors: Md. Ashikur Rahman Khan, M. M. Rahman

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In electrical discharge machining (EDM), a complete and clear theory has not yet been established. The developed theory (physical models) yields results far from reality due to the complexity of the physics. It is difficult to select proper parameter settings in order to achieve better EDM performance. However, modelling can solve this critical problem concerning the parameter settings. Therefore, the purpose of the present work is to develop mathematical model to predict performance characteristics of EDM on Ti-5Al-2.5Sn titanium alloy. Response surface method (RSM) and artificial neural network (ANN) are employed to develop the mathematical models. The developed models are verified through analysis of variance (ANOVA). The ANN models are trained, tested, and validated utilizing a set of data. It is found that the developed ANN and mathematical model can predict performance of EDM effectively. Thus, the model has found a precise tool that turns EDM process cost-effective and more efficient.

Keywords: Analysis of variance, artificial neural network, material removal rate, modelling, response surface method, surface finish.

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Authors: S. Totong, K. Faungnawakij, N. Laosiripojana

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The development of alternative energy is interesting in the present especially, hydrogen production because it is an important energy resource in the future. This paper studied the hydrogen production from catalytic dehydrogenation of ethanol through via low temperature (<500°C) reaction. Copper (Cu) and silver (Ag) supported on fumed silica (SiO2) were selected in the present work; in addition, bimetallic material; Ag-Cu supported on SiO2 was also investigated. The catalysts were prepared by the incipient wetness impregnation method and characterized via X-ray diffraction (XRD), temperature-programmed reduction (TPR)and nitrogen adsorption measurements. The catalytic dehydrogenation of ethanol was carried out in a fixed bed continuous flow reactor at atmospheric pressure. The effect of reaction temperature between 300-375°C was studied in order to maximize the hydrogen yield. It was found that Ag-Cu/SiO2 exhibited the highest hydrogen yield compared to Ag/SiO2 and Cu/SiO2 at low reaction temperature (300°C) with full ethanol conversion. The highest hydrogen yield observed was 40% and will be further used as a reactant in fuel cells to generate electricity or feedstock of chemical production. 

Keywords: Catalyst, dehydrogenation, ethanol, hydrogen production.

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Authors: Sin J. Chen, Jyh J. Chen

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This study describes a micro device integrated with multi-chamber for polymerase chain reaction (PCR) with different annealing temperatures. The device consists of the reaction polydimethylsiloxane (PDMS) chip, a cover glass chip, and is equipped with cartridge heaters, fans, and thermocouples for temperature control. In this prototype, commercial software is utilized to determine the geometric and operational parameters those are responsible for creating the denaturation, annealing, and extension temperatures within the chip. Two cartridge heaters are placed at two sides of the chip and maintained at two different temperatures to achieve a thermal gradient on the chip during the annealing step. The temperatures on the chip surface are measured via an infrared imager. Some thermocouples inserted into the reaction chambers are used to obtain the transient temperature profiles of the reaction chambers during several thermal cycles. The experimental temperatures compared to the simulated results show a similar trend. This work should be interesting to persons involved in the high-temperature based reactions and genomics or cell analysis.

Keywords: Polymerase chain reaction, thermal cycles, temperature gradient, micro-fabrication.

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Authors: Jerome G. Chandraseelan, Samuel M. D. Oliveira, Antti Häkkinen, Sofia Startceva, Andre S. Ribeiro

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We used live E. coli containing synthetic genetic oscillators to study how the degree of synchrony between the genetic circuits of sister cells changes with temperature. We found that both the mean and the variability of the degree of synchrony between the fluorescence signals from sister cells are affected by temperature. Also, while most pairs of sister cells were found to be highly synchronous in each condition, the number of asynchronous pairs increased with increasing temperature, which was found to be due to disruptions in the oscillations. Finally we provide evidence that these disruptions tend to affect multiple generations as opposed to individual cells. These findings provide insight in how to design more robust synthetic circuits and in how cell division can affect their dynamics.

Keywords: Repressilator, robustness, synchrony, synthetic biology.

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Authors: Do-Jin Jang, Sung-Ah Kim

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In designing a kinetic façade, it is hard for the designer to make digital models due to its complex geometry with motion. This paper aims to present a methodology of converting a point cloud of a physical model into a single digital model with a certain topology and motion. The method uses a Microsoft Kinect sensor, and color markers were defined and applied to three paper folding-inspired designs. Although the resulted digital model cannot represent the whole folding range of the physical model, the method supports the designer to conduct a performance-oriented design process with the rough physical model in the reduced folding range.

Keywords: Design media, kinetic façades, tangible user interface, 3D scanning.

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Authors: Jessica Lòpez Espejel, Mahaman Sanoussi Yahaya Alassan, Walid Dahhane, El Hassane Ettifouri

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Pretrained transformer-based models have shown high performance in natural language generation task. However, a new wave of interest has surged: automatic programming language generation. This task consists of translating natural language instructions to a programming code. Despite the fact that well-known pretrained models on language generation have achieved good performance in learning programming languages, effort is still needed in automatic code generation. In this paper, we introduce JaCoText, a model based on Transformers neural network. It aims to generate java source code from natural language text. JaCoText leverages advantages of both natural language and code generation models. More specifically, we study some findings from the state of the art and use them to (1) initialize our model from powerful pretrained models, (2) explore additional pretraining on our java dataset, (3) carry out experiments combining the unimodal and bimodal data in the training, and (4) scale the input and output length during the fine-tuning of the model. Conducted experiments on CONCODE dataset show that JaCoText achieves new state-of-the-art results.

Keywords: Java code generation, Natural Language Processing, Sequence-to-sequence Models, Transformers Neural Networks.

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Authors: M. Irannezhad, E. H. N. Gashti, S. Mohammadighavam, M. Zarrini, B. Kløve

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Climate warming would increase rainfall by shifting precipitation falling form from snow to rain, and would accelerate snow cover disappearing by increasing snowpack. Using temperature and precipitation data in the temperature-index snowmelt model, we evaluated variability of snowfall and continuous snow cover duration (CSCD) during 1944-2010 over Pelso, central Finland. Mann- Kendall non-parametric test determined that annual precipitation increased by 2.69 (mm/year, p<0.05) during the study period, but no clear trend in annual temperature. Both annual rainfall and snowfall increased by 1.67 and 0.78 (mm/year, p<0.05), respectively. CSCD was generally about 205 days from 14 October to 6 May. No clear trend was found in CSCD over Pelso. Spearman’s rank correlation showed most significant relationships of annual snowfall with the East Atlantic (EA) pattern, and CSCD with the East Atlantic/West Russia (EA/WR) pattern. Increased precipitation with no warming temperature caused the rainfall and snowfall to increase, while no effects on CSCD.

Keywords: Variations, snowfall, snow cover duration, temperature-index snowmelt model, teleconnection patterns.

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Authors: Masood Uzzafer

Abstract:

A dynamic software risk assessment model is presented. Analogies between dynamic financial analysis and software risk assessment models are established and based on these analogies it suggested that dynamic risk model for software projects is the way to move forward for the risk assessment of software project. It is shown how software risk assessment change during different phases of a software project and hence requires a dynamic risk assessment model to capture these variations. Further evolution of dynamic financial analysis models is discussed and mapped to the evolution of software risk assessment models.

Keywords: Software Risk Assessment, Software ProjectManagement, Software Cost, Dynamic Modeling.

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Authors: E. Nemati Lay, M. Peymani, E. Sanjari

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Prediction of viscosity of natural gas is an important parameter in the energy industries such as natural gas storage and transportation. In this study viscosity of different compositions of natural gas is modeled by using an artificial neural network (ANN) based on back-propagation method. A reliable database including more than 3841 experimental data of viscosity for testing and training of ANN is used. The designed neural network can predict the natural gas viscosity using pseudo-reduced pressure and pseudo-reduced temperature with AARD% of 0.221. The accuracy of designed ANN has been compared to other published empirical models. The comparison indicates that the proposed method can provide accurate results.

Keywords: Artificial neural network, Empirical correlation, Natural gas, Viscosity

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Authors: Keuk Jong Yu, Sang Hee Kang, Sung Chang You

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In Korea, the technology of a load fo nuclear power plant has been being developed. automatic controller which is able to control temperature and axial power distribution was developed. identification algorithm and a model predictive contact former transforms the nuclear reactor status into numerically. And the latter uses them and ge manipulated values such as two kinds of control ro this automatic controller, the performance of a coperation was evaluated. As a result, the automatic generated model parameters of a nuclear react to nuclear reactor average temperature and axial power the desired targets during a daily load follow.

Keywords: axial power distribution, model reactor temperature, system identification

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Authors: Ε. Giovanis

Abstract:

In this paper we apply an Adaptive Network-Based Fuzzy Inference System (ANFIS) with one input, the dependent variable with one lag, for the forecasting of four macroeconomic variables of US economy, the Gross Domestic Product, the inflation rate, six monthly treasury bills interest rates and unemployment rate. We compare the forecasting performance of ANFIS with those of the widely used linear autoregressive and nonlinear smoothing transition autoregressive (STAR) models. The results are greatly in favour of ANFIS indicating that is an effective tool for macroeconomic forecasting used in academic research and in research and application by the governmental and other institutions

Keywords: Linear models, Macroeconomics, Neuro-Fuzzy, Non-Linear models

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Authors: Ajay Likhite, Prashant Parhad, D. R. Peshwe, S. U. Pathak

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Chromium bearing Austempered Ductile Iron (ADI) has been recently in the news for its improved wear performance over the ADI. The work presented below was taken up to study the effect of different austenitisation temperatures on the microstructure and wear performance of the Carbidic Austempered Ductile Iron (CADI). In this investigation Cr bearing ductile iron was subjected to austempering treatment to obtain an ausferritic microstructure. Two different austenitisation temperatures were selected whereas, the austempering temperature and time was kept unchanged. Microstructure and wear performance of this alloy, austenitized at two different temperatures was studied.

Keywords: Austempered Ductile Iron, Carbidic Austempered Ductile Iron.Austenitization temperature.

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Authors: Edison Muzenda, Ayo S. Afolabi

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This paper is a continuation of our interest in the influence of temperature on specific retention volumes and the resulting infinite dilution activity coefficients. This has a direct effect in the design of absorption and stripping columns for the abatement of volatile organic compounds. The interaction of 13 volatile organic compounds (VOCs) with polydimethylsiloxane (PDMS) at varying temperatures was studied by gas liquid chromatography (GLC). Infinite dilution activity coefficients and specific retention volumes obtained in this study were found to be in agreement with those obtained from static headspace and group contribution methods by the authors as well as literature values for similar systems. Temperature variation also allows for transport calculations for different seasons. The results of this work confirm that PDMS is well suited for the scrubbing of VOCs from waste gas streams. Plots of specific retention volumes against temperature gave linear van-t Hoff plots.

Keywords: Specific retention volume, Waste gas streams, specific retention, infinite dilution, abatement, transport.

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Authors: Khaleel Sami Hamdan, Dong-Eok Kim, Sang-Ki Moon

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An appropriate model to predict the size of the droplets resulting from the break-up with the structures will help in a better understanding and modeling of the two-phase flow calculations in the simulation of a reactor core loss-of-coolant accident (LOCA). A droplet behavior impacting on a hot surface above the Leidenfrost temperature was investigated. Droplets of known size and velocity were impacted to an inclined plate of hot temperature, and the behavior of the droplets was observed by a high-speed camera. It was found that for droplets of Weber number higher than a certain value, the higher the Weber number of the droplet the smaller the secondary droplets. The COBRA-TF model over-predicted the measured secondary droplet sizes obtained by the present experiment. A simple model for the secondary droplet size was proposed using the mass conservation equation. The maximum spreading diameter of the droplets was also compared to previous correlations and a fairly good agreement was found. A better prediction of the heat transfer in the case of LOCA can be obtained with the presented model.

Keywords: Break-up, droplet, impact, inclined hot plate, Leidenfrost temperature, LOCA.

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Authors: Mohsen Torabi, Nader Karimi, Kaili Zhang

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This work aims to provide a comprehensive study on the heat transfer and entropy generation rates of a horizontal channel partially filled with a porous medium which experiences internal heat generation or consumption due to exothermic or endothermic chemical reaction. The focus has been given to the local thermal non-equilibrium (LTNE) model. The LTNE approach helps us to deliver more accurate data regarding temperature distribution within the system and accordingly to provide more accurate Nusselt number and entropy generation rates. Darcy-Brinkman model is used for the momentum equations, and constant heat flux is assumed for boundary conditions for both upper and lower surfaces. Analytical solutions have been provided for both velocity and temperature fields. By incorporating the investigated velocity and temperature formulas into the provided fundamental equations for the entropy generation, both local and total entropy generation rates are plotted for a number of cases. Bifurcation phenomena regarding temperature distribution and interface heat flux ratio are observed. It has been found that the exothermicity or endothermicity characteristic of the channel does have a considerable impact on the temperature fields and entropy generation rates.

Keywords: Entropy generation, exothermicity, endothermicity, forced convection, local thermal non-equilibrium, analytical modeling.

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Authors: B. Lakghomi, E. Kolahchian, A. Jalali, F. Farhadi

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Different approaches for heating\cooling of stirred tanks, coils and jackets, are investigated using computational fluid dynamics (CFD).A time-dependant sliding mesh approach is applied to simulate the flow in both conditions. The investigations are carried out under the turbulent flow conditions for a Rushton impeller and heating elements are considered isothermal. The flow behavior and temperature distribution are studied for each case and heat transfer coefficient is calculated. Results show different velocity profiles for each case. Unsteady temperature distribution is not similar for different cases .In the case of the coiled stirred vessel more uniform temperature and higher heat transfer coefficient is resulted.

Keywords: CFD, coil and jacket, heat transfer, stirred tank.

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Authors: N.Ibrahim, Peter A. Jensen, K. Dam-Johansen, Roshafima.R. Ali, Rafiziana.M. Kasmani

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The aim of this study was to investigate the influence of reaction temperature and wheat straw moisture content on the pyrolysis product yields, in the temperature range of 475-575 °C. Samples of straw with moisture contents from 1.5 wt % to 15.0 wt % were fed to a bench scale Pyrolysis Centrifuge Reactor (PCR). The experimental results show that the changes in straw moisture content have no significant effect on the distribution of pyrolysis product yields. The maximum bio-oil yields approximately 60 (wt %, on dry ash free feedstock basis) was observed around 525 °C - 550 °C for all straw moisture levels. The water content in the wet straw bio-oil was the highest. The heating value of bio-oil and solid char were measured and the percentages of its energy distribution were calculated. The energy distributions of bio-oil, char and gas were 56- 69 % 24-33 %, and 2-19 %, respectively.

Keywords: Flash pyrolysis, moisture content, wheat straw, biooil.

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Authors: Snezhana G. Gocheva-Ilieva, Maya P. Stoimenova

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Ambient air pollution with fine particulate matter (PM10) is a systematic permanent problem in many countries around the world. The accumulation of a large number of measurements of both the PM10 concentrations and the accompanying atmospheric factors allow for their statistical modeling to detect dependencies and forecast future pollution. This study applies the classification and regression trees (CART) method for building and analyzing PM10 models. In the empirical study, average daily air data for the city of Pleven, Bulgaria for a period of 5 years are used. Predictors in the models are seven meteorological variables, time variables, as well as lagged PM10 variables and some lagged meteorological variables, delayed by 1 or 2 days with respect to the initial time series, respectively. The degree of influence of the predictors in the models is determined. The selected best CART models are used to forecast future PM10 concentrations for two days ahead after the last date in the modeling procedure and show very accurate results.

Keywords: Cross-validation, decision tree, lagged variables, short-term forecasting.

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Authors: L. Grinis

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Turbulent flow in complex geometries receives considerable attention due to its importance in many engineering applications. It has been the subject of interest for many researchers. Some of these interests include the design of storm water channels. The design of these channels requires testing through physical models. The main practical limitation of physical models is the so called “scale effect”, that is, the fact that in many cases only primary physical mechanisms can be correctly represented, while secondary mechanisms are often distorted. These observations form the basis of our study, which centered on problems associated with the design of storm water channels near the Dead Sea, in Israel. To help reach a final design decision we used different physical models. Our research showed good coincidence with the results of laboratory tests and theoretical calculations, and allowed us to study different effects of fluid flow in an open channel. We determined that problems of this nature cannot be solved only by means of theoretical calculation and computer simulation. This study demonstrates the use of physical models to help resolve very complicated problems of fluid flow through baffles and similar structures. The study applies these models and observations to different construction and multiphase water flows, among them, those that include sand and stone particles, a significant attempt to bring to the testing laboratory a closer association with reality.

Keywords: Baffles, open channel, physical modeling.

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Authors: D. H. Park, Y. H. Tak, H. H. Kwon, G. J. Kwon, H. G. Kim

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The purpose of this study is to develop a forging process of automotive parts that satisfies the deformation characteristics. The analyses of temperature variation and deformation behavior of the material are important to obtain the optimal forging products. The hot compression test was carried out to know formability at high temperature. In order to define the optimum forging conditions including material temperature, strain and forging load, the commercial finite element analysis code was used to simulate the forging procedure of engine mounting parts. Experimental results were compared with the simulation results by finite element analysis. Test results were in good agreement with the simulations.

Keywords: Cold forging, hot forging, engine mounting, automotive parts, optimization.

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Authors: Bi-Huei Tsai

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Previous studies on financial distress prediction choose the conventional failing and non-failing dichotomy; however, the distressed extent differs substantially among different financial distress events. To solve the problem, “non-distressed”, “slightlydistressed” and “reorganization and bankruptcy” are used in our article to approximate the continuum of corporate financial health. This paper explains different financial distress events using the two-stage method. First, this investigation adopts firm-specific financial ratios, corporate governance and market factors to measure the probability of various financial distress events based on multinomial logit models. Specifically, the bootstrapping simulation is performed to examine the difference of estimated misclassifying cost (EMC). Second, this work further applies macroeconomic factors to establish the credit cycle index and determines the distressed cut-off indicator of the two-stage models using such index. Two different models, one-stage and two-stage prediction models are developed to forecast financial distress, and the results acquired from different models are compared with each other, and with the collected data. The findings show that the one-stage model has the lower misclassification error rate than the two-stage model. The one-stage model is more accurate than the two-stage model.

Keywords: Multinomial logit model, corporate governance, company failure, reorganization, bankruptcy.

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Authors: Gholamreza Zahedi, M. Tarin, M. Biglari

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This work investigated the steady state and dynamic simulation of a fixed bed industrial naphtha reforming reactors. The performance of the reactor was investigated using a heterogeneous model. For process simulation, the differential equations are solved using the 4th order Runge-Kutta method .The models were validated against measured process data of an existing naphtha reforming plant. The results of simulation in terms of components yields and temperature of the outlet were in good agreement with empirical data. The simple model displays a useful tool for dynamic simulation, optimization and control of naphtha reforming.

Keywords: Dynamic simulation, fixed bed reactor, modeling, reforming

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Authors: Kholod M. Abualnaja

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This paper consider the solution of the matrix differential models using quadratic, cubic, quartic, and quintic splines. Also using the Taylor’s and Picard’s matrix methods, one illustrative example is included.

Keywords: Matrix Splines, Cubic Splines, Quartic Splines.

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Authors: Efstratios Doukakis, Nikolaos Petrelis

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All climate models agree that the temperature in Greece will increase in the range of 1° to 2°C by the year 2030 and mean sea level in Mediterranean is expected to rise at the rate of 5 cm/decade. The aim of the present paper is the estimation of the coastline displacement driven by the climate change and sea level rise. In order to achieve that, all known statistical and non-statistical computational methods are employed on some Greek coastal areas. Furthermore, Kalman filtering techniques are for the first time introduced, formulated and tested. Based on all the above, shoreline change signals and noises are computed and an inter-comparison between the different methods can be deduced to help evaluating which method is most promising as far as the retrieve of shoreline change rate is concerned.

Keywords: Climate Change, Coastal Displacement, KalmanFilter

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Authors: Wipada Ploysuksai, Pramoch Rangsunvigit, Santi Kulprathipanja

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In this work, effects of catalysts (TiO2, and Nb2O5) were investigated on the hydrogen desorption of Mg(BH4)2. LiBH4 and MgCl2 with 2:1 molar ratio were mixed by using ball milling to prepare Mg(BH4)2. The desorption behaviors were measured by thermo-volumetric apparatus. The hydrogen desorption capacity of the mixed sample milled for 2 h was 4.78 wt% with a 2-step released. The first step occurred at 214 °C and the second step appeared at 374 °C. The addition of 16 wt% Nb2O5 decreased the desorption temperature in the second step about 66 °C and increased the hydrogen desorption capacity to 4.86 wt% hydrogen. The addition of TiO2 also improved the desorption temperature in the second step and the hydrogen desorption capacity. It decreased the desorption temperature about 71°C and showed a high amount of hydrogen, 5.27 wt%, released from the mixed sample. The hydrogen absorption after desorption of Mg(BH4)2 was also studied under 9.5 MPa and 350 °C for 12 h.

Keywords: hydrogen storage, LiBH4, metal hydride, Mg(BH4)2

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Authors: Mária Stachová, Lukáš Sobíšek

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Data mining incorporates a group of statistical methods used to analyze a set of information, or a data set. It operates with models and algorithms, which are powerful tools with the great potential. They can help people to understand the patterns in certain chunk of information so it is obvious that the data mining tools have a wide area of applications. For example in the theoretical chemistry data mining tools can be used to predict moleculeproperties or improve computer-assisted drug design. Classification analysis is one of the major data mining methodologies. The aim of thecontribution is to create a classification model, which would be able to deal with a huge data set with high accuracy. For this purpose logistic regression, Bayesian logistic regression and random forest models were built using R software. TheBayesian logistic regression in Latent GOLD software was created as well. These classification methods belong to supervised learning methods. It was necessary to reduce data matrix dimension before construct models and thus the factor analysis (FA) was used. Those models were applied to predict the biological activity of molecules, potential new drug candidates.

Keywords: data mining, classification, drug design, QSAR

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