Search results for: Space Vector PWM
Commenced in January 2007
Frequency: Monthly
Edition: International
Paper Count: 2046

Search results for: Space Vector PWM

726 Bio-Electrochemical Process Coupled with MnO2 Nanowires for Wastewater Treatment

Authors: A. Giwa, S. M. Jung, W. Fang, J. Kong, S. W. Hasan

Abstract:

MnO2 nanowires were developed as filtration media for wastewater treatment that uniquely combines several advantages. The resulting material demonstrated strong capability to remove the pollution of heavy metal ions and organic contents in water. In addition, the manufacture process of such material is practical and economical. In this work, MnO2 nanowires were integrated with the state-of-art bio-electrochemical system for wastewater treatment, to overcome problems currently encountered with organic, inorganic, heavy metal, and microbe removal, and to minimize the unit footprint (land/space occupation) at low cost. Results showed that coupling the bio-electrochemical with MnO2 resulted in very encouraging results with higher removal efficiencies of such pollutants.

Keywords: Bio-electrochemical, nanowires, wastewater, treatment.

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725 X-ray Crystallographic Analysis of MinC N-Terminal Domain from Escherichia coli

Authors: Jun Yop An, Kyoung Ryoung Park, Jung-Gyu Lee, Hyung-Seop Youn, Jung-Yeon Kang, Gil Bu Kang, Soo Hyun Eom

Abstract:

MinC plays an important role in bacterial cell division system by inhibiting FtsZ assembly. However, the molecular mechanism of the action is poorly understood. E. coli MinC Nterminus domain was purified and crystallized using 1.4 M sodium citrate pH 6.5 as a precipitant. X-ray diffraction data was collected and processed to 2.3 Å from a native crystal. The crystal belonged to space group P212121, with the unit cell parameters a = 52.7, b = 54.0, c = 64.7 Å. Assuming the presence of two molecules in the asymmetric unit, the Matthews coefficient value is 1.94 Å3 Da-1, which corresponds to a solvent content of 36.5%. The overall structure of MinCN is observed as a dimer form through anti-parallel ß-strand interaction.

Keywords: MinC, Cell division, Crystallization.

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724 Performance Comparison of Different Regression Methods for a Polymerization Process with Adaptive Sampling

Authors: Florin Leon, Silvia Curteanu

Abstract:

Developing complete mechanistic models for polymerization reactors is not easy, because complex reactions occur simultaneously; there is a large number of kinetic parameters involved and sometimes the chemical and physical phenomena for mixtures involving polymers are poorly understood. To overcome these difficulties, empirical models based on sampled data can be used instead, namely regression methods typical of machine learning field. They have the ability to learn the trends of a process without any knowledge about its particular physical and chemical laws. Therefore, they are useful for modeling complex processes, such as the free radical polymerization of methyl methacrylate achieved in a batch bulk process. The goal is to generate accurate predictions of monomer conversion, numerical average molecular weight and gravimetrical average molecular weight. This process is associated with non-linear gel and glass effects. For this purpose, an adaptive sampling technique is presented, which can select more samples around the regions where the values have a higher variation. Several machine learning methods are used for the modeling and their performance is compared: support vector machines, k-nearest neighbor, k-nearest neighbor and random forest, as well as an original algorithm, large margin nearest neighbor regression. The suggested method provides very good results compared to the other well-known regression algorithms.

Keywords: Adaptive sampling, batch bulk methyl methacrylate polymerization, large margin nearest neighbor regression, machine learning.

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723 Kinetic Study of 1-Butene Isomerization over Hydrotalcite Catalyst

Authors: S. Sripinun, K. Suriye, S. Kunjara Na Ayudhyab, P. Praserthdam, S. Assabumrungrat

Abstract:

This work studied the isomerization of 1-butene over hydrotalcite catalyst. The experiments were conducted at various gas hourly space velocity (GHSV), reaction temperature and feed concentration. No catalyst deactivation was observed over the reaction time of 16 hours. Two major reaction products were trans-2- butene and cis-2-butene. The reaction temperature played an important role on the reaction selectivity. At high operating temperatures, the selectivity of trans-2-butene was higher than the selectivity of cis-2-butene while it was opposite at lower reaction temperature. In the range of operating condition, the maximum conversion of 1-butene was found at 74% when T = 673 K and GHSV = 4 m3/h/kg-cat with trans- and cis-2-butene selectivities of 54% and 46%, respectively. Finally, the kinetic parameters of the reaction were determined.

Keywords: Hydrotalcite, isomerization, kinetic, 1-butene.

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722 Enhance Performance of Secure Image Using Wavelet Compression

Authors: Goh Han Keat, Azman Samsudin Zurinahni Zainol

Abstract:

The increase popularity of multimedia application especially in image processing places a great demand on efficient data storage and transmission techniques. Network communication such as wireless network can easily be intercepted and cause of confidential information leaked. Unfortunately, conventional compression and encryption methods are too slow; it is impossible to carry out real time secure image processing. In this research, Embedded Zerotree Wavelet (EZW) encoder which specially designs for wavelet compression is examined. With this algorithm, three methods are proposed to reduce the processing time, space and security protection that will be secured enough to protect the data.

Keywords: Embedded Zerotree Wavelet (EZW), Imagecompression, Wavelet encoder, Entropy encoder, Encryption.

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721 Simulation of Robotic Arm using Genetic Algorithm and AHP

Authors: V. K. Banga, Y. Singh, R. Kumar

Abstract:

In this paper, we have proposed a low cost optimized solution for the movement of a three-arm manipulator using Genetic Algorithm (GA) and Analytical Hierarchy Process (AHP). A scheme is given for optimizing the movement of robotic arm with the help of Genetic Algorithm so that the minimum energy consumption criteria can be achieved. As compared to Direct Kinematics, Inverse Kinematics evolved two solutions out of which the best-fit solution is selected with the help of Genetic Algorithm and is kept in search space for future use. The Inverse Kinematics, Fitness Value evaluation and Binary Encoding like tasks are simulated and tested. Although, three factors viz. Movement, Friction and Least Settling Time (or Min. Vibration) are used for finding the Fitness Function / Fitness Values, however some more factors can also be considered.

Keywords: Inverse Kinematics, Genetic Algorithm (GA), Analytical Hierarchy Process (AHP), Fitness Value, Fitness Function.

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720 sEMG Interface Design for Locomotion Identification

Authors: Rohit Gupta, Ravinder Agarwal

Abstract:

Surface electromyographic (sEMG) signal has the potential to identify the human activities and intention. This potential is further exploited to control the artificial limbs using the sEMG signal from residual limbs of amputees. The paper deals with the development of multichannel cost efficient sEMG signal interface for research application, along with evaluation of proposed class dependent statistical approach of the feature selection method. The sEMG signal acquisition interface was developed using ADS1298 of Texas Instruments, which is a front-end interface integrated circuit for ECG application. Further, the sEMG signal is recorded from two lower limb muscles for three locomotions namely: Plane Walk (PW), Stair Ascending (SA), Stair Descending (SD). A class dependent statistical approach is proposed for feature selection and also its performance is compared with 12 preexisting feature vectors. To make the study more extensive, performance of five different types of classifiers are compared. The outcome of the current piece of work proves the suitability of the proposed feature selection algorithm for locomotion recognition, as compared to other existing feature vectors. The SVM Classifier is found as the outperformed classifier among compared classifiers with an average recognition accuracy of 97.40%. Feature vector selection emerges as the most dominant factor affecting the classification performance as it holds 51.51% of the total variance in classification accuracy. The results demonstrate the potentials of the developed sEMG signal acquisition interface along with the proposed feature selection algorithm.

Keywords: Classifiers, feature selection, locomotion, sEMG.

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719 A Comparison of Recent Methods for Solving a Model 1D Convection Diffusion Equation

Authors: Ashvin Gopaul, Jayrani Cheeneebash, Kamleshsing Baurhoo

Abstract:

In this paper we study some numerical methods to solve a model one-dimensional convection–diffusion equation. The semi-discretisation of the space variable results into a system of ordinary differential equations and the solution of the latter involves the evaluation of a matrix exponent. Since the calculation of this term is computationally expensive, we study some methods based on Krylov subspace and on Restrictive Taylor series approximation respectively. We also consider the Chebyshev Pseudospectral collocation method to do the spatial discretisation and we present the numerical solution obtained by these methods.

Keywords: Chebyshev Pseudospectral collocation method, convection-diffusion equation, restrictive Taylor approximation.

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718 Scanning Device for Sampling the Spatial Distribution of the E-field

Authors: Juan Blas, Alfonso Bahillo, Santiago Mazuelas, David Bullido, Patricia Fernandez, Ruben M. Lorenzo, Evaristo J. Abril

Abstract:

This paper presents a low cost automatic system for sampling the electric field in a limited area. The scanning area is a flat surface parallel to the ground at a selected height. We discuss in detail the hardware, software and all the arrangements involved in the system operation. In order to show the system performance we include a campaign of narrow band measurements with 6017 sample points in the surroundings of a cellular base station. A commercial isotropic antenna with three orthogonal axes was used as sampling device. The results are analyzed in terms of its space average, standard deviation and statistical distribution.

Keywords: measurement device, propagation, spatial sampling.

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717 Learning of Class Membership Values by Ellipsoidal Decision Regions

Authors: Leehter Yao, Chin-Chin Lin

Abstract:

A novel method of learning complex fuzzy decision regions in the n-dimensional feature space is proposed. Through the fuzzy decision regions, a given pattern's class membership value of every class is determined instead of the conventional crisp class the pattern belongs to. The n-dimensional fuzzy decision region is approximated by union of hyperellipsoids. By explicitly parameterizing these hyperellipsoids, the decision regions are determined by estimating the parameters of each hyperellipsoid.Genetic Algorithm is applied to estimate the parameters of each region component. With the global optimization ability of GA, the learned decision region can be arbitrarily complex.

Keywords: Ellipsoid, genetic algorithm, decision regions, classification.

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716 Relaxation Dynamics of Quantum Emitters Resonantly Coupled to a Localized Surface Plasmon

Authors: Khachatur V. Nerkararyan, Sergey I. Bozhevolnyi

Abstract:

We investigate relaxation dynamics of a quantum dipole emitter (QDE), e.g., a molecule or quantum dot, located near a metal nanoparticle (MNP) exhibiting a dipolar localized surface plasmon (LSP) resonance at the frequency of the QDE radiative transition. It is shown that under the condition of the QDE-MNP characteristic relaxation time being much shorter than that of the QDE in free-space but much longer than the LSP lifetime. It is also shown that energy dissipation in the QDE-MNP system is relatively weak with the probability of the photon emission being about 0.75, a number which, rather surprisingly, does not explicitly depend on the metal absorption characteristics. The degree of entanglement measured by the concurrency takes the maximum value, while the distances between the QDEs and metal ball approximately are equal.

Keywords: Metal nanoparticle, Localized surface plasmon, Quantum dipole emitter, Relaxation dynamics.

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715 IEEE 802.11 b and g WLAN Propagation Model using Power Density Measurements at ESPOL

Authors: E. E. Mantilla, C. R. Reyes, B. G. Ramos

Abstract:

This paper describes the development of a WLAN propagation model, using Spectral Analyzer measurements. The signal is generated by two Access Points (APs) on the base floor at the administrative Communication School of ESPOL building. In general, users do not have a Q&S reference about a wireless network; however, this depends on the level signal as a function of frequency, distance and other path conditions between receiver and transmitter. Then, power density of the signal decrease as it propagates through space and data transfer rate is affected. This document evaluates and implements empirical mathematical formulation for the characterization of WLAN radio wave propagation on two aisles of the building base floor.

Keywords: frequency, Spectral Analyzer, transmitter, WLAN.

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714 Face Localization Using Illumination-dependent Face Model for Visual Speech Recognition

Authors: Robert E. Hursig, Jane X. Zhang

Abstract:

A robust still image face localization algorithm capable of operating in an unconstrained visual environment is proposed. First, construction of a robust skin classifier within a shifted HSV color space is described. Then various filtering operations are performed to better isolate face candidates and mitigate the effect of substantial non-skin regions. Finally, a novel Bhattacharyya-based face detection algorithm is used to compare candidate regions of interest with a unique illumination-dependent face model probability distribution function approximation. Experimental results show a 90% face detection success rate despite the demands of the visually noisy environment.

Keywords: Audio-visual speech recognition, Bhattacharyyacoefficient, face detection,

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713 Three-Dimensional Generalized Thermoelasticity with Variable Thermal Conductivity

Authors: Hamdy M. Youssef, Mowffaq Oreijah, Hunaydi S. Alsharif

Abstract:

In this paper, a three-dimensional model of the generalized thermoelasticity with one relaxation time and variable thermal conductivity has been constructed. The resulting non-dimensional governing equations together with the Laplace and double Fourier transforms techniques have been applied to a three-dimensional half-space subjected to thermal loading with rectangular pulse and traction free in the directions of the principle co-ordinates. The inverses of double Fourier transforms, and Laplace transforms have been obtained numerically. Numerical results for the temperature increment, the invariant stress, the invariant strain, and the displacement are represented graphically. The variability of the thermal conductivity has significant effects on the thermal and the mechanical waves.

Keywords: Thermoelasticity, three-dimensional, Laplace transforms, Fourier transforms, thermal conductivity.

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712 A Study on Strategy of Coordinative Symbiosis between New and Old Buildings: Case Study of Shanghai Citic Plaza and Surroundings

Authors: Tianyi Qin

Abstract:

Along with the acceleration of Chinese urbanization, the expansion, renovation and demolition of old buildings is on the stage together with the design and construction of new buildings every day in downtown of the old city area. The coordinative symbiosis between new and old buildings is an important problem which needs to be solved in the process of urban development. By studying and analyzing the case of Shanghai Citic Plaza and surroundings, this paper contributes to discussing the concept, value and problems to be solved of the coordination of new and old buildings, meanwhile, striking the balance between new and old buildings from the aspects of architectural form, space, function and local context. As a result, the strategy of the coordinative symbiosis between new and old buildings is summarized, which can offer some guiding principles to urban development from now on.

Keywords: Coordinative symbiosis, new and old buildings, Shanghai Citic Plaza, strategy.

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711 Techniques with Statistics for Web Page Watermarking

Authors: Mohamed Lahcen BenSaad, Sun XingMing

Abstract:

Information hiding, especially watermarking is a promising technique for the protection of intellectual property rights. This technology is mainly advanced for multimedia but the same has not been done for text. Web pages, like other documents, need a protection against piracy. In this paper, some techniques are proposed to show how to hide information in web pages using some features of the markup language used to describe these pages. Most of the techniques proposed here use the white space to hide information or some varieties of the language in representing elements. Experiments on a very small page and analysis of five thousands web pages show that these techniques have a wide bandwidth available for information hiding, and they might form a solid base to develop a robust algorithm for web page watermarking.

Keywords: Digital Watermarking, Information Hiding, Markup Language, Text watermarking, Software Watermarking.

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710 The Cultural and Anthropological Bases of Culture Ecology of the Turkic Peoples in Central Asia

Authors: S.Kaupenbayeva, A. Tashagil, A.Kanagatova, Zh. Suleimenova

Abstract:

this scientific article considers the peculiarities of ecology of culture and ecological outlook from cultural and anthropological aspect of Turkic languages speaking peoples in the Central Asia. The ecology of culture of Turkic languages speaking peoples in the Central Asia, formed under the influence of climatic, geographical, economic, religious, ethno cultural and political factors and defining the originality of traditions which have laid down in its basis and functioned, as its components, causes an interest and urgency simultaneously, representing the sample of life of the Person in the World by which it is necessary to be guided today.

Keywords: ecology of culture, civilization, the Eurasian civilization, Turkic languages speaking peoples, space-time characteristics, the Central Asia

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709 Media Facades Utilization for Sustainable Tourism Promotion in Historic Places: Case Study of the Walled City of Famagusta, North Cyprus

Authors: Nikou Javadi, Uğur Dağlı

Abstract:

The importance of culture and tourism in the attractiveness and competitiveness of the countries is central, and many regions are evidencing their cultural assets, tangible and intangible, as a means to create comparative advantages in tourism and produce a distinctive place in response to the pressures of globalization. Culture and tourism are interlinked because of their obvious combination and growth potential. Cultural tourism is a crucial global tourism market with fast growing. Regions can develop significant relations between culture and tourism to increase their attractiveness as places to visit, live and invest, increasing their competitiveness. Accordingly, having new and creative approach to historical areas as cultural value-based destinations can improve their conditions to promote tourism. Furthermore, in 21st century, media become the most important factor affecting the development of urban cities, including public places. As a result of the digital revolution, re-imaging and re-linkage public places by media are essential to create more interactions between public spaces and users, interaction media display, and urban screens, one of the most important defined media. This interaction can transform the urban space from being neglected to be more interactive space with users, especially the pedestrians. The paper focuses on The Walled City of Famagusta. As many other historic quarters elsewhere in the world, is in a process, of decay and deterioration, and its functionally distinctive areas are severely threatened by physical, functional, locational, and image obsolescence at varying degrees. So the focus on the future development of this area through tourism promotion can be an appropriate decision for the monument enhancement of the spatial quality in Walled City of Famagusta. In this paper, it is aimed to identify the effects of these new digital factors to transform public spaces especially in historic urban areas to promote creative tourism. Accordingly, two different analysis methods are used as well as a theoretical review. The first is case study on site and the second is Close ended questionnaire, test many concepts raised in this paper. The physical analysis on site carried out in order to evaluate the walled city restoration for touristic purpose. Besides, theoretical review is done in order to provide background to the subject and cleared Factors to attract tourists.

Keywords: Historical areas, Media Facade, Sustainable tourism, Walled city of Famagusta.

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708 The Taste of Native Land in Everyday Practices of Repatriates – Variations by the Countries of Origin (by Field Materials)

Authors: Amanzhol Kalysh, Didar Kassymova, Aliya Isaeva

Abstract:

Practices of food sharing as part of the brotherhood and hospitality interpretation have been essential part of the Kazakh ethnic culture since early times. Dialogue in time and space between Kazakhs through differences in food interpretation among the ethnic repatriates may become a link connecting them and platform for stable relations with the host society or serious barrier on the way of their integration in the Kazakhstani society. The article elucidates by the field materials how some aspects of food culture differences among ethnic Kazakhs living abroad (XUAR of China) and ethnic repatriates in Kazakhstan may influence their integration path.

Keywords: Ethnic repatriation, food canon, Kazakh identity, oralman.

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707 Generalized Mean-field Theory of Phase Unwrapping via Multiple Interferograms

Authors: Yohei Saika

Abstract:

On the basis of Bayesian inference using the maximizer of the posterior marginal estimate, we carry out phase unwrapping using multiple interferograms via generalized mean-field theory. Numerical calculations for a typical wave-front in remote sensing using the synthetic aperture radar interferometry, phase diagram in hyper-parameter space clarifies that the present method succeeds in phase unwrapping perfectly under the constraint of surface- consistency condition, if the interferograms are not corrupted by any noises. Also, we find that prior is useful for extending a phase in which phase unwrapping under the constraint of the surface-consistency condition. These results are quantitatively confirmed by the Monte Carlo simulation.

Keywords: Bayesian inference, generalized mean-field theory, phase unwrapping, statistical mechanics.

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706 Quantitative Analysis of Construction Waste in the City of Novi Sad, Serbia

Authors: Nikola Karanovic, Aleksandar Djuric

Abstract:

This paper introduces a method of calculating the quantities of construction materials and construction waste on site in city of Novi Sad. In buildings is about 40% of the total weight of materials that are in circulation in the world economic space. The best solution for this waste is to be stored at source, at the point of generation. There are several treatment options for this type of waste, reduction at source, reuse, recycling. Beside its negative effects on the environment, construction waste can be and resource. Novi Sad is divided in 16 single family resident zones and 10 multi family resident zones. For every zone of the city, quantities of used construction materials and construction waste were obtained. Rational use of natural resources is an essential factor in applying the principles of development with savings.

Keywords: Construction materials, Construction waste, Novi Sad, Recycling

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705 The Relationship between the Energy of Gravitational Field and the Representative Pseudotensor

Authors: R. I. Khrapko

Abstract:

As is known, the role of the energy-momentum pseudotensors of the gravitational field is to extend the conservation law to the gravitational interaction by taking into account the energy and momentum of the gravitational field. We calculated the contribution of the Einstein pseudotensor to the total mass of a stationary material body and its gravitational field. It turned out that this contribution is positive, despite the fact that the mass-energy of a stationary gravitational field is negative. We concluded that the pseudotensor incorrectly describes the energy of the gravitational field. Nevertheless, this pseudotensor has been used in a large number of scientific works for 100 years. We explain this by the fact that the covariant component of the pseudotensor was regarded as the mass-energy. Besides, we prove the advantage of the covariant energy-momentum conservation law for matter in the Minkowski space-time.

Keywords: Conservation law, covariant integration, gravitation field, isolated system.

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704 Compression of Semistructured Documents

Authors: Leo Galambos, Jan Lansky, Katsiaryna Chernik

Abstract:

EGOTHOR is a search engine that indexes the Web and allows us to search the Web documents. Its hit list contains URL and title of the hits, and also some snippet which tries to shortly show a match. The snippet can be almost always assembled by an algorithm that has a full knowledge of the original document (mostly HTML page). It implies that the search engine is required to store the full text of the documents as a part of the index. Such a requirement leads us to pick up an appropriate compression algorithm which would reduce the space demand. One of the solutions could be to use common compression methods, for instance gzip or bzip2, but it might be preferable if we develop a new method which would take advantage of the document structure, or rather, the textual character of the documents. There already exist a special compression text algorithms and methods for a compression of XML documents. The aim of this paper is an integration of the two approaches to achieve an optimal level of the compression ratio

Keywords: Compression, search engine, HTML, XML.

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703 Finite Element Approximation of the Heat Equation under Axisymmetry Assumption

Authors: Raphael Zanella

Abstract:

This works deals with the finite element approximation of axisymmetric problems. The weak formulation of the heat equation under axisymmetry assumption is established for continuous finite elements. The weak formulation is implemented in a C++ solver with implicit time marching. The code is verified by space and time convergence tests using a manufactured solution. An example problem is solved with an axisymmetric formulation and with a 3D formulation. Both formulations lead to the same result but the code based on the axisymmetric formulation is mush faster due to the lower number of degrees of freedom. This confirms the correctness of our approach and the interest of using an axisymmetric formulation when it is possible.

Keywords: Axisymmetric problem, continuous finite elements, heat equation, weak formulation.

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702 Dynamic Synthesis of a Flexible Multibody System

Authors: Mohamed Amine Ben Abdallah, Imed Khemili, Nizar Aifaoui

Abstract:

This work denotes an insight into dynamic synthesis of multibody systems. A set of mechanism parameters design variable are synthetized based on a desired mechanism response, such as, velocity, acceleration and bodies deformations. Moreover, knowing the work space, for a robot, and mechanism response allow defining optimal parameters mechanism handling with the desired target response. To this end, evolutionary genetic algorithm has been deployed. A demonstrative example for imperfect mechanism has been treated, mainly, a slider crank mechanism with a flexible connecting rod. The transversal deflection of the connecting rod has been chosen as response to identify the mechanism design parameters.

Keywords: Dynamic response, flexible bodies, optimization, evolutionary genetic algorithm.

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701 Parallel Particle Swarm Optimization Optimized LDI Controller with Lyapunov Stability Criterion for Nonlinear Structural Systems

Authors: P.-W. Tsai, W.-L. Hong, C.-W. Chen, C.-Y. Chen

Abstract:

In this paper, we present a neural-network (NN) based approach to represent a nonlinear Tagagi-Sugeno (T-S) system. A linear differential inclusion (LDI) state-space representation is utilized to deal with the NN models. Taking advantage of the LDI representation, the stability conditions and controller design are derived for a class of nonlinear structural systems. Moreover, the concept of utilizing the Parallel Particle Swarm Optimization (PPSO) algorithm to solve the common P matrix under the stability criteria is given in this paper.

Keywords: Lyapunov Stability, Parallel Particle Swarm Optimization, Linear Differential Inclusion, Artificial Intelligence.

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700 A Model for Analyzing the Startup Dynamics of a Belt Transmission Driven by a DC Motor

Authors: Giovanni Incerti

Abstract:

In this paper the vibration of a synchronous belt drive during start-up is analyzed and discussed. Besides considering the belt elasticity, the model here proposed also takes into consideration the electromagnetic response of the DC motor. The solution of the motion equations is obtained by means of the modal analysis in state space, which allows to obtain the decoupling of all equations, without introducing the hypothesis of proportional damping. The mathematical model of the transmission and the solution algorithms have been implemented within a computing software that allows the user to simulate the dynamics of the system and to evaluate the effects due to the elasticity of the belt branches and to the electromagnetic behavior of the DC motor. In order to show the details of the calculation procedure, the paper presents a case study developed with the aid of the above-mentioned software.

Keywords: Belt drive, Vibrations, Startup, DC motor.

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699 Accelerating Quantum Chemistry Calculations: Machine Learning for Efficient Evaluation of Electron-Repulsion Integrals

Authors: Nishant Rodrigues, Nicole Spanedda, Chilukuri K. Mohan, Arindam Chakraborty

Abstract:

A crucial objective in quantum chemistry is the computation of the energy levels of chemical systems. This task requires electron-repulsion integrals as inputs and the steep computational cost of evaluating these integrals poses a major numerical challenge in efficient implementation of quantum chemical software. This work presents a moment-based machine learning approach for the efficient evaluation of electron-repulsion integrals. These integrals were approximated using linear combinations of a small number of moments. Machine learning algorithms were applied to estimate the coefficients in the linear combination. A random forest approach was used to identify promising features using a recursive feature elimination approach, which performed best for learning the sign of each coefficient, but not the magnitude. A neural network with two hidden layers was then used to learn the coefficient magnitudes, along with an iterative feature masking approach to perform input vector compression, identifying a small subset of orbitals whose coefficients are sufficient for the quantum state energy computation. Finally, a small ensemble of neural networks (with a median rule for decision fusion) was shown to improve results when compared to a single network.

Keywords: Quantum energy calculations, atomic orbitals, electron-repulsion integrals, ensemble machine learning, random forests, neural networks, feature extraction.

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698 Evaluation of the Impact of Dataset Characteristics for Classification Problems in Biological Applications

Authors: Kanthida Kusonmano, Michael Netzer, Bernhard Pfeifer, Christian Baumgartner, Klaus R. Liedl, Armin Graber

Abstract:

Availability of high dimensional biological datasets such as from gene expression, proteomic, and metabolic experiments can be leveraged for the diagnosis and prognosis of diseases. Many classification methods in this area have been studied to predict disease states and separate between predefined classes such as patients with a special disease versus healthy controls. However, most of the existing research only focuses on a specific dataset. There is a lack of generic comparison between classifiers, which might provide a guideline for biologists or bioinformaticians to select the proper algorithm for new datasets. In this study, we compare the performance of popular classifiers, which are Support Vector Machine (SVM), Logistic Regression, k-Nearest Neighbor (k-NN), Naive Bayes, Decision Tree, and Random Forest based on mock datasets. We mimic common biological scenarios simulating various proportions of real discriminating biomarkers and different effect sizes thereof. The result shows that SVM performs quite stable and reaches a higher AUC compared to other methods. This may be explained due to the ability of SVM to minimize the probability of error. Moreover, Decision Tree with its good applicability for diagnosis and prognosis shows good performance in our experimental setup. Logistic Regression and Random Forest, however, strongly depend on the ratio of discriminators and perform better when having a higher number of discriminators.

Keywords: Classification, High dimensional data, Machine learning

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697 A GPU Based Texture Mapping Technique for 3D Models Using Multi-View Images

Authors: In Lee, Kyung-Kyu Kang, Jaewoon Lee, Dongho Kim

Abstract:

Previous the 3D model texture generation from multi-view images and mapping algorithms has issues in the texture chart generation which are the self-intersection and the concentration of the texture in texture space. Also we may suffer from some problems due to the occluded areas, such as inside parts of thighs. In this paper we propose a texture mapping technique for 3D models using multi-view images on the GPU. We do texture mapping directly on the GPU fragment shader per pixel without generation of the texture map. And we solve for the occluded area using the 3D model depth information. Our method needs more calculation on the GPU than previous works, but it has shown real-time performance and previously mentioned problems do not occur.

Keywords: Texture Mapping, Multi-view Images, Camera Calibration, GPU Shader.

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