Search results for: backlash inverse

Authors: Andrew Youssef, David Matthews, Jie Pan

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Identifying the magnitude and direction of a force on an elastic solid is highly desirable, as this allows for investigation and continual monitoring of the dynamic loading. This was traditionally conducted by connecting the solid to the supporting structure by multi-axial force transducer, providing that the transducer will not change the mounting conditions. Polyvinylidene fluoride (PVDF) film is a versatile force transducer that can be easily embedded in structures. Here a PVDF sensor array is embedded inside a simple structure in an effort to determine the force vector applied to the structure is an inverse problem. In this paper, forces of different magnitudes and directions where applied to the structure with an impact hammer, and the output of the PVDF was captured and processed to gain an estimate of the forces applied by the hammer. The outcome extends the scope of application of PVDF sensors for measuring the external or contact force vectors.

Keywords: embedded sensor, monitoring, PVDF, vibration

Procedia PDF Downloads 336

Authors: Malay Bhattacharyya, Saparya Suresh

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The Correlation Structure associated with a portfolio is subjected to vary across time. Studying the structural breaks in the time-dependent Correlation matrix associated with a collection had been a subject of interest for a better understanding of the market movements, portfolio selection, etc. The current paper proposes a methodology for testing the change in the time-dependent correlation structure of a portfolio in the high dimensional data using the techniques of generalized inverse, singular valued decomposition and multivariate distribution theory which has not been addressed so far. The asymptotic properties of the proposed test are derived. Also, the performance and the validity of the method is tested on a real data set. The proposed test performs well for detecting the change in the dependence of global markets in the context of high dimensional data.

Keywords: correlation structure, high dimensional data, multivariate distribution theory, singular valued decomposition

Procedia PDF Downloads 123

Authors: Sneha Sadana

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Human beings are unique and so are their reactions towards varied stimuli. This study focuses on the impact personality has on how one deals with stressful situations. It can be intriguing to know how big of an impact our personality has on the way we react and how it is wired in us to respond to things in a particular manner all because of our personality and the traits which make us who we are. The study was done on 150 college going students, 75 males and 75 females mainly from Ahmedabad, India pursuing a variety of different streams and subjects. The questionnaire consists of two standardized questionnaires which measure stress and personality. The Student Stress Scale by Manju Agarwal evaluates stress of subjects and the big five personality locator by Norman.
The findings showed that there exists a positive relationship between stress and neuroticism and an inverse relationship between stress and sociability, stress and openness, stress and agreeableness and stress and conscientiousness.
And on doing a further comparative analysis on personality types of the same sample it was found out that females were more agreeable, followed by conscientiousness, sociability, openness, and neuroticism. In males, however, it was observed that males were more agreeable, followed by conscientiousness, neuroticism, sociability, and openness

Keywords: college students, personality, stress, theories of personality

Procedia PDF Downloads 332

Authors: Fouad. Inel, Lakhdar. Khochemane

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This article presents a comparative response specification performance between two controllers of three and four cable based robots for various applications. The main objective of this work is: The first is to use the direct and inverse geometric model to study and simulate the end effector position of the robot with three and four cables. A graphical user interface has been implemented in order to visualizing the position of the robot. Secondly, we present the determination of static and dynamic tensions and lengths of cables required to flow different trajectories. At the end, we study the response of our systems in closed loop with a Proportional-Integrated Derivative (PID) and Proportional-Integrated (PD) controllers then this last are compared the results of the same examples using MATLAB/Simulink; we found that the PID method gives the better performance, such as rapidly speed response, settling time, compared to PD controller.

Keywords: parallel cable-based robots, geometric modeling, dynamic modeling, graphical user interface, open loop, PID/PD controllers

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Authors: Yul Y. Nazaruddin, Anas Y. Widiaribowo, Satriyo Nugroho

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Boiler is one of the critical unit in a petrochemical plant. Steam produced by the boiler is used for various processes in the plant such as urea and ammonia plant. An alternative method to optimize the boiler combustion system is presented in this paper. Adaptive Neuro-Fuzzy Inference System (ANFIS) approach is applied to model the boiler using real-time operational data collected from a boiler unit of the petrochemical plant. Nonlinear equation obtained is then used to optimize the air to fuel ratio using Genetic Algorithm, resulting an optimal ratio of 15.85. This optimal ratio is then maintained constant by ratio controller designed using inverse dynamics based on ANFIS. As a result, constant value of oxygen content in the flue gas is obtained which indicates more efficient combustion process.

Keywords: ANFIS, boiler, combustion process, genetic algorithm, optimization.

Procedia PDF Downloads 248

Authors: Li Chen, Alex Skvortsov, Chris Norwood

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Gas releasing into water can be found in for many industrial situations. This process results in the formation of bubbles and acoustic emission which depends upon the bubble characteristics. If the bubble creation rates (bubble volume flow rate) are of interest, an inverse method has to be used based on the measurement of acoustic emission. However, there will be sound attenuation through the bubbly plume which will influence the measurement and should be taken into consideration in the model. The sound transmission through the bubbly plume depends on the characteristics of the bubbly plume, such as the shape and the bubble distributions. In this study, the bubbly plume shape is modelled using a self-similarity model, which has been normally applied for a single phase buoyant plume. The prediction is compared with the experimental data. It has been found the model can be applied to a buoyant plume of gas-liquid mixture. The influence of the gas flow rate and discharge nozzle size is studied.

Keywords: bubbly plume, buoyant plume, bubble acoustics, self-similarity model

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Authors: El Andari Chifaa, Bouaziz Rached

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The central focus of this paper was to check whether the Okun’s law in Tunisia is valid or not. For this purpose, we have used quarterly time series data during the period 1990Q1-2014Q1. Firstly, we applied the error correction model instead of the difference version of Okun's Law, the Engle-Granger and Johansen test are employed to find out long run association between unemployment, production, and how error correction mechanism (ECM) is used for short run dynamic. Secondly, we used the gap version of Okun’s law where the estimation is done from three band pass filters which are mathematical tools used in macro-economic and especially in business cycles theory. The finding of the study indicates that the inverse relationship between unemployment and output is verified in the short and long term, and the Okun's law holds for the Tunisian economy, but with an Okun’s coefficient lower than required. Therefore, our empirical results have important implications for structural and cyclical policymakers in Tunisia to promote economic growth in a context of lower unemployment growth.

Keywords: Okun’s law, validity, unit root, cointegration, error correction model, bandpass filters

Procedia PDF Downloads 315

Authors: Phuoc Si Nguyen

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Frequency transformation with Pascal matrix equations is a method for transforming an electronic filter (analogue or digital) into another filter. The technique is based on frequency transformation in the s-domain, bilinear z-transform with pre-warping frequency, inverse bilinear transformation and a very useful application of the Pascal’s triangle that simplifies computing and enables calculation by hand when transforming from one filter to another. This paper will introduce two methods to transform a filter into a digital filter: frequency transformation from the s-domain into the z-domain; and frequency transformation in the z-domain. Further, two Pascal matrix equations are derived: an analogue to digital filter Pascal matrix equation and a digital to digital filter Pascal matrix equation. These are used to design a desired digital filter from a given filter.

Keywords: frequency transformation, bilinear z-transformation, pre-warping frequency, digital filters, analog filters, pascal’s triangle

Procedia PDF Downloads 548

Authors: T. Godwin

Abstract:

The design of a supply chain always entails the trade-off between responsiveness and efficiency. The launch of e-commerce has not only changed the way of shopping but also altered the supply chain design while trading off efficiency with responsiveness. A concept called ‘virtual responsiveness’ is introduced in the context of e-commerce supply chain. A simulation model is developed to compare actual responsiveness and virtual responsiveness to the customer in an e-commerce supply chain. The simulation is restricted to the movement of goods from the e-tailer to the customer. Customer demand follows a statistical distribution and is generated using inverse transformation technique. The two responsiveness schemes of the supply chain are compared in terms of the minimum number of inventory required at the e-tailer to fulfill the orders. Computational results show the savings achieved through virtual responsiveness. The insights gained from this study could be used to redesign e-commerce supply chain by incorporating virtual responsiveness. A part of the achieved cost savings could be passed back to the customer, thereby making the supply chain both effective and competitive.

Keywords: e-commerce, simulation modeling, supply chain, virtual responsiveness

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Authors: M. S. Khurram, S. A. Memon, S. Khan

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Bed voidage behavior among different flow regimes for Geldart A, B, and D particles (fluid catalytic cracking catalyst (FCC), particle A and glass beads) of diameter range 57-872 μm, apparent density 1470-3092 kg/m³, and bulk density range 890-1773 kg/m³ were investigated in a gas-solid circulating fluidized bed of 0.1 m-i.d. and 2.56 m-height of plexi-glass. Effects of variables (gas velocity, particle properties, and static bed height) were analyzed on bed voidage. The axial voidage profile showed a typical trend along the riser: a dense bed at the lower part followed by a transition in the splash zone and a lean phase in the freeboard. Bed expansion and dense bed voidage increased with an increase of gas velocity as usual. From experimental results, a generalized model relationship based on inverse fluidization number for dense bed voidage from bubbling to fast fluidization regimes was presented.

Keywords: axial voidage, circulating fluidized bed, splash zone, static bed

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Authors: Gholamreza Ghodrati Amiri, Mojtaba Jafarian Abyaneh, Ali Zare Hosseinzadeh

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This paper presents an effective model updating strategy for damage localization and quantification in frames by defining damage detection problem as an optimization issue. A generalized version of the Modal Residual Force (MRF) is employed for presenting a new damage-sensitive cost function. Then, Grey Wolf Optimization (GWO) algorithm is utilized for solving suggested inverse problem and the global extremums are reported as damage detection results. The applicability of the presented method is investigated by studying different damage patterns on the benchmark problem of the IASC-ASCE, as well as a planar shear frame structure. The obtained results emphasize good performance of the method not only in free-noise cases, but also when the input data are contaminated with different levels of noises.

Keywords: frame, grey wolf optimization algorithm, modal residual force, structural damage detection

Procedia PDF Downloads 387

Authors: Mohammed Affanuddin H. Siddique, Jayesh S. Shukla, Chetan B. Meshram

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The neural networks are one of the power tools of machine learning. After the invention of perceptron in early 1980's, the neural networks and its application have grown rapidly. Neural networks are a technique originally developed for pattern investigation. The structure of a neural network consists of neurons connected through synapse. Here, we have investigated the different algorithms and cost function reduction techniques for optimization of vertical axis wind turbine (VAWT) rotor blades. The aerodynamic force coefficients corresponding to the airfoils are stored in a database along with the airfoil coordinates. A forward propagation neural network is created with the input as aerodynamic coefficients and output as the airfoil co-ordinates. In the proposed algorithm, the hidden layer is incorporated into cost function having linear and non-linear error terms. In this article, it is observed that the ANNs (Artificial Neural Network) can be used for the VAWT’s optimization.

Keywords: VAWT, ANN, optimization, inverse design

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Authors: Bin Wang, Yong Xu, Honggang Qu, Rongmei Liu, Zhenji Gao

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Today's mining industry is advancing gradually toward digital and visual direction. The three dimensional visualization geological modeling of mine is the digital characterization of mineral deposit, and is one of the key technology of digital mine. The three-dimensional geological modeling is a technology that combines the geological spatial information management, geological interpretation, geological spatial analysis and prediction, geostatistical analysis, entity content analysis and graphic visualization in three-dimensional environment with computer technology, and is used in geological analysis. In this paper, the three-dimensional geological modeling of an iron mine through the use of Surpac is constructed, and the weight difference of the estimation methods between distance power inverse ratio method and ordinary kriging is studied, and the ore body volume and reserves are simulated and calculated by using these two methods. Compared with the actual mine reserves, its result is relatively accurate, so it provided scientific bases for mine resource assessment, reserve calculation, mining design and so on.

Keywords: three-dimensional geological modeling, geological database, geostatistics, block model

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Authors: Reneiloe Seodigeng, Malwandla Hanabe, Haleden Chiririwa, Hilary Rutto, Tumisang Seodigeng

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Neutralisation of acid-mine drainage (AMD) using limestone is cost effective, and good results can be obtained. However, this process has its limitations; it cannot be used for highly acidic water which consists of Fe(III). When Fe(III) reacts with CaCO₃, it results in armoring. Armoring slows the reaction, and additional alkalinity can no longer be generated. Limestone is easily accessible, so this problem can be easily dealt with. Experiments were carried out to evaluate the effect of PVC pipe length on ferric and ferrous ions. It was found that the shorter the pipe length the more these dissolved metals precipitate. The effect of the pipe length on the hydrogen ions was also studied, and it was found that these two have an inverse relationship. Experimental data were further compared with the model prediction data to see if they behave in a similar fashion. The model was able to predict the behaviour of 1.5m and 2 m pipes in ferric and ferrous ion precipitation.

Keywords: acid mine drainage, neutralisation, limestone, mathematical modelling

Procedia PDF Downloads 363

Authors: Honggang Qu, Yong Xu, Rongmei Liu, Zhenji Gao, Bin Wang

Abstract:

Today's mining industry is advancing gradually toward digital and visual direction. The three-dimensional visualization geological modeling of mine is the digital characterization of mineral deposits and is one of the key technology of digital mining. Three-dimensional geological modeling is a technology that combines geological spatial information management, geological interpretation, geological spatial analysis and prediction, geostatistical analysis, entity content analysis and graphic visualization in a three-dimensional environment with computer technology and is used in geological analysis. In this paper, the three-dimensional geological modeling of an iron mine through the use of Surpac is constructed, and the weight difference of the estimation methods between the distance power inverse ratio method and ordinary kriging is studied, and the ore body volume and reserves are simulated and calculated by using these two methods. Compared with the actual mine reserves, its result is relatively accurate, so it provides scientific bases for mine resource assessment, reserve calculation, mining design and so on.

Keywords: three-dimensional geological modeling, geological database, geostatistics, block model

Procedia PDF Downloads 75

Authors: Agria Rhamdhan

Abstract:

WhatsApp as the most popular mobile messaging app has been used as evidence in many criminal cases. As the use of mobile messages generates large amounts of data, forensic investigation faces the challenge of large data problems. The hardest part of finding this important evidence is because current practice utilizes tools and technique that require manual analysis to check all messages. That way, analyze large sets of mobile messaging data will take a lot of time and effort. Our work offers methodologies based on forensic triage to reduce large data to manageable sets resulting easier to do detailed reviews, then show the results through interactive visualization to show important term, entities and relationship through intelligent ranking using Term Frequency-Inverse Document Frequency (TF-IDF) and Latent Dirichlet Allocation (LDA) Model. By implementing this methodology, investigators can improve investigation processing time and result's accuracy.

Keywords: forensics, triage, visualization, WhatsApp

Procedia PDF Downloads 166

Authors: Raghad A. Altowairgi

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With the wide spread of social media platforms, young people tend to use them extensively as the first means of communication due to their ease and modernity. But these platforms often create a fertile ground for bullies to practice their aggressive behavior against their victims. Platform usage cannot be reduced, but intelligent mechanisms can be implemented to reduce the abuse. This is where machine learning comes in. Understanding and classifying text can be helpful in order to minimize the act of cyberbullying. Artificial intelligence techniques have expanded to formulate an applied tool to address the phenomenon of cyberbullying. In this research, machine learning models are built to classify text into two classes; cyberbullying and non-cyberbullying. After preprocessing the data in 4 stages; removing characters that do not provide meaningful information to the models, tokenization, removing stop words, and lowering text. BoW and TF-IDF are used as the main features for the five classifiers, which are; logistic regression, Naïve Bayes, Random Forest, XGboost, and Catboost classifiers. Each of them scores 92%, 90%, 92%, 91%, 86% respectively.

Keywords: cyberbullying, machine learning, Bag-of-Words, term frequency-inverse document frequency, natural language processing, Catboost

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Authors: Javier Sánchez, Laura Elena De León Prado, Dora Alicia Cortés Hernández

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Magnetic spinel ferrites are materials that possess size, magnetic properties and heating ability adequate for their potential use in biomedical applications. The Mn_0.5Ga_0.5Fe₂O₄ magnetic nanoparticles (MNPs) were synthesized by sol-gel method using citric acid as chelating agent of metallic precursors. The synthesized samples were identified by X-Ray Diffraction (XRD) as an inverse spinel structure with no secondary phases. Saturation magnetization (Ms) of crystalline powders was 45.9 emu/g, which was higher than those corresponding to GaFe₂O₄ (14.2 emu/g) and MnFe₂O₄ (40.2 emu/g) synthesized under similar conditions, while the coercivity field (Hc) was 27.9 Oe. The average particle size was 18 ± 7 nm. The heating ability of the MNPs was enough to increase the surrounding temperature up to 43.5 °C in 7 min when a quantity of 4.5 mg of MNPs per mL of liquid medium was tested. Cytotoxic effect (hemolysis assay) of MNPs was determined and the results showed hemolytic values below 1% in all tested cases. According to the results obtained, these synthesized nanoparticles can be potentially used as thermoseeds for hyperthermia therapy.

Keywords: manganese-gallium ferrite, magnetic hyperthermia, heating ability, cytotoxicity

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Authors: H. A. Alguhi, W. A. Elsaigh

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This paper provides a tensile stress-strain (σ-ε) relationship for High-Strength Steel Fiber Reinforced Concrete (HSFRC). Load-deflection (P-δ) behavior of HSFRC beams tested under four-point flexural load were used with inverse analysis to calculate the tensile σ-ε relationship for various tested concrete grades (70 and 90MPa) containing 60 kg/m3 (0.76 %) of hook-end steel fibers. A first estimate of the tensile (σ-ε) relationship is obtained using RILEM TC 162-TDF and other methods available in literature, frequently used for determining tensile σ-ε relationship of Normal-Strength Concrete (NSC) Non-Linear Finite Element Analysis (NLFEA) package ABAQUS® is used to model the beam’s P-δ behavior. The results have shown that an element-size dependent tensile σ-ε relationship for HSFRC can be successfully generated and adopted for further analyzes involving HSFRC structures.

Keywords: tensile stress-strain, flexural response, high strength concrete, steel fibers, non-linear finite element analysis

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Authors: J. Ranjbarn, A. Alibeigloo

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In this paper, we present an analytical method for analysis of nano-scale spherical shell subjected to thermo-mechanical shocks based on nonlocal elasticity theory. Thermo-mechanical properties of nano shpere is assumed to be temperature dependent. Governing partial differential equation of motion is solved analytically by using Laplace transform for time domain and power series for spacial domain. The results in Laplace domain is transferred to time domain by employing the fast inverse Laplace transform (FLIT) method. Accuracy of present approach is assessed by comparing the the numerical results with the results of published work in literature. Furtheremore, the effects of non-local parameter and wall thickness on the dynamic characteristics of the nano-sphere are studied.

Keywords: nano-scale spherical shell, nonlocal elasticity theory, thermomechanical shock, dynamic response

Procedia PDF Downloads 372

Authors: Abdullah M. Alzahrani

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The karyotypes of Khalas (KH), Sukkary (SK), Sheeshi (SS), Shibeebi (SB) and Sillije (SJ) date palm cultivars were investigated. Data showed no variation in chromosome number, 2n = 36, 34 autosomes in addition to XX in females and XY in males. Mean autosomes length ranged from 3.85-9.93 μm and 3.71-2.73 μm for X and Y chromosomes, respectively. The formula of female date palm karyotype was 8m + 4sm +2st + 4t, and submedian Y chromosome. Relative chromosome length ranged from 3.3- 9.38 μm. SS cultivar showed high asymmetry levels by scoring low values of Syi (45.51), TF (42.8) and high values for A1 (0.53), A (0.41) and AI (0.29). Syi developed an inverse relation with A1 and A while A exhibited a direct correlation with A1. Cultivars SK, SB and SJ score medium values of Syi, A1, AI and A. KH cultivar exhibited high symmetry by scoring highest values of Syi (53.68), TF (51.81) and lowest values of A1 (0.44), A (0.34) and AI (0.18). Higher DI value was obtained in SB cultivar (1.34) followed by SJ (1.15) and low DI scores of 0.99, 0.86 and 0.71 were detected in KH, SS and SK, respectively. Stebbins classification assorted SS as 3B and the other cultivars as 2B, insuring the evolution and asymmetry of SS compared to the other karyotypes. Scatter diagram of Syi-A1 couple has the advantage of revealing high degree of sensitivity to present karyotype interrelationships, followed by AI-A and CVCL-CVCI couples.

Keywords: Karyotype, date palm, Khalas, Sukkary, Sheeshi

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Authors: Rafida M. Elobaid

Abstract:

Most of the literature on goodness-of-fit test try to provide a theoretical basis for studying empirical distribution functions. Such goodness-of-fit tests are Kolmogorove-Simirnov and Crumer-Von Mises Type tests. However, it is likely that most of literature has not focused in details on the relationship of the values of the test statistics and skewness or kurtosis. The aim of this study is to investigate the behavior of the values of the χ2 test statistic with the variation of the skewness of right skewed distribution. A simulation study is conducted to generate random numbers from Weibull distribution. For a fixed sample sizes, different levels of skewness are considered, and the corresponding values of the χ2 test statistic are calculated. Using different sample sizes, the results show an inverse relationship between the value of χ2 test and the level of skewness for Wiebull distribution, i.e the value of χ2 test statistic decreases as the value of skewness increases. The research results also show that with large values of skewness we are more confident that the data follows the assumed distribution. Nonparametric Kendall τ test is used to confirm these results.

Keywords: goodness-of-fit test, chi-square test, simulation, continuous right skewed distributions

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Authors: Martin Cermak, Tomas Karasek, Jaroslav Rojicek

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The key role in phenomenological modelling of cyclic plasticity is good understanding of stress-strain behaviour of given material. There are many models describing behaviour of materials using numerous parameters and constants. Combination of individual parameters in those material models significantly determines whether observed and predicted results are in compliance. Parameter identification techniques such as random gradient, genetic algorithm, and sensitivity analysis are used for identification of parameters using numerical modelling and simulation. In this paper genetic algorithm and sensitivity analysis are used to study effect of 4 parameters of modified AbdelKarim-Ohno cyclic plasticity model. Results predicted by Finite Element (FE) simulation are compared with experimental data from biaxial ratcheting test with semi-elliptical loading path.

Keywords: genetic algorithm, sensitivity analysis, inverse approach, finite element method, cyclic plasticity, ratcheting

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Authors: H. Alheeh, M. Alameri, A. Al Tarabsheh

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There has been a growing interest in CMOS-based sensors technology in cameras as they afford low-power, small-size, and cost-effective imaging systems. This article describes the CMOS image sensor pixel categories and presents the design and the simulation of the 3-Transistor (3T) Active Pixel Sensor (APS) in MATLAB/Simulink tool. The analysis investigates the conversion of the light into an electrical signal for a single pixel sensing circuit, which consists of a photodiode and three NMOS transistors. The paper also proposes three modes for the pixel operation; reset, integration, and readout modes. The simulations of the electrical signals for each of the studied modes of operation show how the output electrical signals are correlated to the input light intensities. The charging/discharging speed for the photodiodes is also investigated. The output voltage for different light intensities, including in dark case, is calculated and showed its inverse proportionality with the light intensity.

Keywords: APS, CMOS image sensor, light intensities photodiode, simulation

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Authors: Soudabeh Shemehsavar

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In this paper, we consider the situation under a life test, in which the failure time of the test units are not related deterministically to an observable stochastic time varying covariate. In such a case, the joint distribution of failure time and a marker value would be useful for modeling the step stress life test. The problem of accelerating such an experiment is considered as the main aim of this paper. We present a step stress accelerated model based on a bivariate Wiener process with one component as the latent (unobservable) degradation process, which determines the failure times and the other as a marker process, the degradation values of which are recorded at times of failure. Parametric inference based on the proposed model is discussed and the optimization procedure for obtaining the optimal time for changing the stress level is presented. The optimization criterion is to minimize the approximate variance of the maximum likelihood estimator of a percentile of the products’ lifetime distribution.

Keywords: bivariate normal, Fisher information matrix, inverse Gaussian distribution, Wiener process

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Authors: A. Didaoui, N. Benhalima, M. Elkeurti, A. Chouaih, F. Hamzaoui

Abstract:

The monomer and dimer structures of the title molecule have been obtained from density functional theory (DFT) B3LYP method with 6-31G (d,p) as basis set calculations. The optimized geometrical parameters obtained by B3LYP/6-31G (d,p) method show good agreement with xperimental X-ray data. The polarizability and first order hyperpolarizabilty of the title molecule were calculated and interpreted. the intermolecular N–H•••O hydrogen bonds are discussed in dimer structure of the molecule. The vibrational wave numbers and their assignments were examined theoretically using the Gaussian 03 set of quantum chemistry codes. The predicted frontier molecular orbital energies at B3LYP/6-31G(d,p) method set show that charge transfer occurs within the molecule. The frontier molecular orbital calculations clearly show the inverse relationship of HOMO–LUMO gap with the total static hyperpolarizability. The results also show that N-(2-Methylphenyl)-2-nitrobenzenesulfonamide molecule may have nonlinear optical (NLO) comportment with non-zero values.

Keywords: DFT, Gaussian 03, NLO, N-(2-Methylphenyl)-2-nitrobenzenesulfonamide

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Authors: Davood Yazdani Cherati, Ali Pak, Mehrdad Jafarzadeh

Abstract:

This research contains the formulation of a two-dimensional analytical solution to transient heat, and moisture flow in a semi-infinite unsaturated soil environment under the influence of daily temperature changes. For this purpose, coupled energy conservation and mass fluid continuity equations governing hydrothermal behavior of unsaturated soil media are presented in terms of temperature and volumetric moisture content. In consideration of the soil environment as an infinite half-space and by linearization of the governing equations, Laplace–Fourier transformation is conducted to convert differential equations with partial derivatives (PDEs) to ordinary differential equations (ODEs). The obtained ODEs are solved, and the inverse transformations are calculated to determine the solution to the system of equations. Results indicate that heat variation induces moisture transport in both horizontal and vertical directions.

Keywords: analytical solution, heat conduction, hydrothermal analysis, laplace–fourier transformation, two-dimensional

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Authors: N. Khelloul, N. Benhalima, A. Chouaih, F. Hamzaoui

Abstract:

The monomer and dimer structures of the title molecule have been obtained from density functional theory (DFT) B3LYP method with 6-31G (d,p) as basis set calculations. The optimized geometrical parameters obtained by B3LYP/6-31G (d,p) method shows good agreement with experimental X-ray data. The polarizability and first order hyperpolarizabilty of the title molecule were calculated and interpreted. The intermolecular N–H•••O hydrogen bonds are discussed in dimer structure of the molecule. The vibrational wave numbers and their assignments were examined theoretically using the Gaussian 09 set of quantum chemistry codes. The predicted frontier molecular orbital energies at B3LYP/6-31G(d,p) method set show that charge transfer occurs within the molecule. The frontier molecular orbital calculations clearly show the inverse relationship of HOMO–LUMO gap with the total static hyperpolarizability. The results also show that 2-Chloro-N-(2-methylphenyl) benzamide 2 molecule may have nonlinear optical (NLO) comportment with non-zero values.

Keywords: DFT, HOMO, LUMO, NLO

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Authors: Renu Gupta, Ashim K. Pramanik

Abstract:

We report the evolution of structure and magnetic properties in perovskite ruthenates Sr1-xPrxRuO3 (x = 0.0 and 0.1). Our main expectations, to induce the structural modification and change the Ru charge state by Pr doping at Sr site. By the Pr doping on Sr site retains orthorhombic structure while we find a minor change in structural parameters. The SrRuO3 have itinerant type of ferromagnetism with ordering temperature ~160 K. By Pr doping, the magnetic moment decrease and ZFC show three distinct peaks (three transition temperature; TM1, TM2 and TM3). Further analysis of magnetization of both samples, at high temperature follow modified CWL and Pr doping gives Curie temperature ~ 129 K which is close to TM2. Above TM2 to TM3, the inverse susceptibility shows upward deviation from CW behavior, indicating the existence AFM like clustered in this regime. The low-temperature isothermal magnetization M (H) shows moment decreases by Pr doping. The Arrott plot gives spontaneous magnetization (Ms) which also decreases by Pr doping. The evolution of Rhodes-Wohlfarth ratio increases which suggests the FM in this system evolves toward the itinerant type by Pr doping.

Keywords: itinerant ferromagnet, Perovskite structure, Ruthenates, Rhodes-Wohlfarth ratio

Procedia PDF Downloads 354

Authors: A. Didaoui, N. Benhalima, M. Elkeurti, A. Chouaih, F. Hamzaoui

Abstract:

The monomer and dimer structures of the title molecule have been obtained from density functional theory (DFT) B3LYP method with 6-31G(d,p) as basis set calculations. The optimized geometrical parameters obtained by B3LYP/6-31G(d,p) method show good agreement with experimental X-ray data. The polarizability and first order hyperpolarizability of the title molecule were calculated and interpreted. The intermolecular N–H•••O hydrogen bonds are discussed in dimer structure of the molecule. The vibrational wave numbers and their assignments were examined theoretically using the Gaussian 03 set of quantum chemistry codes. The predicted frontier molecular orbital energies at B3LYP/6-31G(d,p) method set show that charge transfer occurs within the molecule. The frontier molecular orbital calculations clearly show the inverse relationship of HOMO–LUMO gap with the total static hyperpolarizability. The results also show that N-(2-Methylphenyl)-2-nitrobenzenesulfonamide molecule may have nonlinear optical (NLO) comportment with non-zero values.

Keywords: DFT, Gaussian 03, NLO, N-(2-Methylphenyl)-2-nitrobenzenesulfonamide, polarizability

Procedia PDF Downloads 325