Search results for: Performance Modeling

Authors: Haijie Li, Xuping Zhang

Abstract:

This paper presents a computationally efficient method for the modeling of robot manipulators with flexible links and joints. This approach combines the Discrete Time Transfer Matrix Method with the Finite Segment Method, in which the flexible links are discretized by a number of rigid segments connected by torsion springs; and the flexibility of joints are modeled by torsion springs. The proposed method avoids the global dynamics and has the advantage of modeling non-uniform manipulators. Experiments and simulations of a single-link flexible manipulator are conducted for verifying the proposed methodologies. The simulations of a three-link robot arm with links and joints flexibility are also performed.

Keywords: Flexible manipulator, transfer matrix method, linearization, finite segment method.

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Authors: A.-C. Bennis, F. Dumas, F. Ardhuin, B. Blanke

Abstract:

The mechanics of rip currents are complex, involving interactions between waves, currents, water levels and the bathymetry, that present particular challenges for numerical models. Here, the effects of a grid-spacing dependent horizontal mixing on the wave-current interactions are studied. Near the shore, wave rays diverge from channels towards bar crests because of refraction by topography and currents, in a way that depends on the rip current intensity which is itself modulated by the horizontal mixing. At low resolution with the grid-spacing dependent horizontal mixing, the wave motion is the same for both coupling modes because the wave deviation by the currents is weak. In high resolution case, however, classical results are found with the stabilizing effect of the flow by feedback of waves on currents. Lastly, wave-current interactions and the horizontal mixing strongly affect the intensity of the three-dimensional rip velocity.

Keywords: Numerical modeling, Rip currents, Turbulence modeling, Wave-current interactions.

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Authors: Shan-Jen Cheng, Te-Jen Chang, Kuang-Hsiung Tan, Shou-Ling Kuo

Abstract:

Polymer Electrolyte Membrane Fuel Cell (PEMFC) is such a time-vary nonlinear dynamic system. The traditional linear modeling approach is hard to estimate structure correctly of PEMFC system. From this reason, this paper presents a nonlinear modeling of the PEMFC using Neural Network Auto-regressive model with eXogenous inputs (NNARX) approach. The multilayer perception (MLP) network is applied to evaluate the structure of the NNARX model of PEMFC. The validity and accuracy of NNARX model are tested by one step ahead relating output voltage to input current from measured experimental of PEMFC. The results show that the obtained nonlinear NNARX model can efficiently approximate the dynamic mode of the PEMFC and model output and system measured output consistently.

Keywords: PEMFC, neural network, nonlinear identification, NNARX.

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Authors: M. Shahrokhi, F. Rostami, M.A. Md Said, S. Syafalni

Abstract:

It is essential to have a uniform and calm flow field for a settling tank to have high performance. In general, the recirculation zones always occurred in sedimentation tanks. The presence of these regions may have different effects. The nonuniformity of the velocity field, the short-circuiting at the surface and the motion of the jet at the bed of the tank that occurs because of the recirculation in the sedimentation layer, are affected by the geometry of the tank. There are some ways to decrease the size of these dead zones, which would increase the performance. One of the ways is to use a suitable baffle configuration. In this study, the presence of baffle with different position has been investigated by a finite volume method, with VOF (Volume of Fluid) model. Besides, the k-ε turbulence model is used in the numerical calculations. The results indicate that the best position of the baffle is obtained when the volume of the recirculation region is minimized or is divided to smaller part and the flow field trend to be uniform in the settling zone.

Keywords: Sedimentation tanks, Baffle, Numerical Modeling, VOF, Circulation Zone

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Authors: Melek Oktay, Ayşe Betül Gülbağcı, Mustafa Sarıöz

Abstract:

Enterprise applications are complex systems that are hard to develop and deploy in organizations. Although software application development tools, frameworks, methodologies and patterns are rapidly developing; many projects fail by causing big costs. There are challenging issues that programmers and designers face with while working on enterprise applications. In this paper, we present the three of the significant issues: Architectural, technological and performance. The important subjects in each issue are pointed out and recommendations are given. In architectural issues the lifecycle, meta-architecture, guidelines are pointed out. .NET and Java EE platforms are presented in technological issues. The importance of performance, measuring performance and profilers are explained in performance issues.

Keywords: Enterprise Applications, Architecture, Technology, Performance.

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Authors: Costin Pribeanu

Abstract:

The model-based approach to user interface design relies on developing separate models that are capturing various aspects about users, tasks, application domain, presentation and dialog representations. This paper presents a task modeling approach for user interface design and aims at exploring the mappings between task, domain and presentation models. The basic idea of our approach is to identify typical configurations in task and domain models and to investigate how they relate each other. A special emphasis is put on application-specific functions and mappings between domain objects and operational task structures. In this respect, we will distinguish between three layers in the task decomposition: a functional layer, a planning layer, and an operational layer.

Keywords: task modeling, user interface design, unit tasks, basic tasks, operational task model

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Authors: Ajab G. Majidi, Bilal Bingölbali, Adem Akpınar

Abstract:

This study aims to investigate the amount of energy (economic wave energy potential) that can be obtained from the existing wave energy converters in the high wave energy potential region of the Black Sea in terms of wave energy potential and their performance at different depths in the region. The data needed for this purpose were obtained using the calibrated nested layered SWAN wave modeling program version 41.01AB, which was forced with Climate Forecast System Reanalysis (CFSR) winds from 1979 to 2009. The wave dataset at a time interval of 2 hours was accumulated for a sub-grid domain for around Karaburun beach in Arnavutkoy, a district of Istanbul city. The annual sea state characteristic matrices for the five different depths along with a vertical line to the coastline were calculated for 31 years. According to the power matrices of different wave energy converter systems and characteristic matrices for each possible installation depth, the probability distribution tables of the specified mean wave period or wave energy period and significant wave height were calculated. Then, by using the relationship between these distribution tables, according to the present wave climate, the energy that the wave energy converter systems at each depth can produce was determined. Thus, the economically feasible potential of the relevant coastal zone was revealed, and the effect of different depths on energy converter systems is presented. The Oceantic at 50, 75 and 100 m depths and Oyster at 5 and 25 m depths presents the best performance. In the 31-year long period 1998 the most and 1989 is the least dynamic year.

Keywords: Annual power production, Black Sea, efficiency, power production performance, wave energy converter.

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Authors: Dixit Garg, S. Luthra, A. Haleem

Abstract:

During recent years, the natural environment has become a challenging topic that business organizations must consider due to the economic and ecological impacts and increasing awareness of environment protection among society. Organizations are trying to achieve the goals of improvement in environment, low cost, high quality, flexibility and more customer satisfaction. Performance measurement frameworks are very useful to monitor the performance of any organization. The basic goal of this paper is to identify performance measures and ranking of these performance measures of GSCM performance measurement towards sustainability framework. Five perspectives (Environment, Economic, Social, Operational and Cost performances) and nineteen performance measures of GSCM performance towards sustainability have been have been identified from extensive literature review. Analytical Hierarchy Process (AHP) technique has been utilized for ranking of these performance perspectives and measures. All pair comparisons in AHP have been made on the basis on the experts’ opinions (selected from academia and industry). Ranking of these performance perspectives and measures will help to understand the importance of environmental, economic, social, operational performances and cost performances in the supply chain.

Keywords: Analytical Hierarchy Process (AHP), Green Supply Chain Management, Performance Measures (PM), Sustainability.

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Authors: Prakash Persad, Kelvin Loutan, Jr., Trichelle Seepersad

Abstract:

The Finite Element Method is commonly used in the analysis of flexible manipulators to predict elastic displacements and develop joint control schemes for reducing positioning error. In order to preserve simplicity, regular geometries, ideal joints and connections are assumed. This paper presents the dynamic FE analysis of a 4- degrees of freedom open chain manipulator, intended for striking a curved 3D surface percussion musical instrument. This was done utilizing the new MultiBody Dynamics Module in COMSOL, capable of modeling the elastic behavior of a body undergoing rigid body type motion.

Keywords: Dynamic modeling, Entertainment robots, Finite element method, Flexible robot manipulators, Multibody dynamics, Musical robots.

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Authors: R. Keerativittatayut, B. Kaewkamnerdpong, J. Laothamatas, W. Sungkarat

Abstract:

Dynamic Causal Modeling (DCM) functional Magnetic Resonance Imaging (fMRI) is a promising technique to study the connectivity among brain regions and effects of stimuli through modeling neuronal interactions from time-series neuroimaging. The aim of this study is to study characteristics of a mirror neuron system (MNS) in elderly group (age: 60-70 years old). Twenty volunteers were MRI scanned with visual stimuli to study a functional brain network. DCM was employed to determine the mechanism of mirror neuron effects. The results revealed major activated areas including precentral gyrus, inferior parietal lobule, inferior occipital gyrus, and supplementary motor area. When visual stimuli were presented, the feed-forward connectivity from visual area to conjunction area was increased and forwarded to motor area. Moreover, the connectivity from the conjunction areas to premotor area was also increased. Such findings can be useful for future diagnostic process for elderly with diseases such as Parkinson-s and Alzheimer-s.

Keywords: Mirror Neuron System (MNS), Dynamic Causal Modeling (DCM), Functional Magnetic Resonance Imaging (fMRI)

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Authors: M. H. Mehrabi, S. S. Ghodsi, Zainah Ibrahim, Meldi Suhatril

Abstract:

Standard routes for upgrading existing buildings to improve their seismic response can be expensive in terms of both time and cost due to the modifications required to the foundations. As a result, interest has grown in the installation of viscoelastic dampers (VEDs) in mid and high-rise buildings. Details of a low-cost viscoelastic passive control device, the rotary rubber braced damper (RRBD), are presented in this paper. This design has the added benefits of being lightweight and simple to install. Experimental methods and finite element modeling were used to assess the performance of the proposed VED design and its effect on building response during earthquakes. The analyses took into account the behaviors of non-linear materials and large deformations. The results indicate that the proposed RRBD provides high levels of energy absorption, ensuring the stable cyclical response of buildings in all scenarios considered. In addition, time history analysis was employed in this study to evaluate the RRBD’s ability to control the displacements and accelerations experienced by steel frame structures. It was demonstrated that the device responds well even at low displacements, highlighting its suitability for use in seismic events of varying severity.

Keywords: Dynamic response, passive control, performance test, seismic protection.

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Authors: Marco Raciti Castelli, Ernesto Benini

Abstract:

This paper presents a model for the evaluation of energy performance and aerodynamic forces acting on a small straight-bladed Darrieus-type vertical axis wind turbine depending on blade geometrical section. It consists of an analytical code coupled to a solid modeling software, capable of generating the desired blade geometry based on the desired blade design geometric parameters. Such module is then linked to a finite volume commercial CFD code for the calculation of rotor performance by integration of the aerodynamic forces along the perimeter of each blade for a full period of revolution.After describing and validating the computational model with experimental data, the results of numerical simulations are proposed on the bases of two candidate airfoil sections, that is a classical symmetrical NACA 0021 blade profile and the recently developed DU 06-W-200 non-symmetric and laminar blade profile.Through a full CFD campaign of analysis, the effects of blade geometrical section on angle of attack are first investigated and then the overall rotor torque and power are analyzed as a function of blade azimuthal position, achieving a numerical quantification of the influence of airfoil geometry on overall rotor performance.

Keywords: Wind turbine, NACA 0021, DU 06-W-200.

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Authors: John S. Anagnostopoulos, Dimitrios E. Papantonis

Abstract:

The incorporation of computational fluid dynamics in the design of modern hydraulic turbines appears to be necessary in order to improve their efficiency and cost-effectiveness beyond the traditional design practices. A numerical optimization methodology is developed and applied in the present work to a Turgo water turbine. The fluid is simulated by a Lagrangian mesh-free approach that can provide detailed information on the energy transfer and enhance the understanding of the complex, unsteady flow field, at very small computing cost. The runner blades are initially shaped according to hydrodynamics theory, and parameterized using Bezier polynomials and interpolation techniques. The use of a limited number of free design variables allows for various modifications of the standard blade shape, while stochastic optimization using evolutionary algorithms is implemented to find the best blade that maximizes the attainable hydraulic efficiency of the runner. The obtained optimal runner design achieves considerably higher efficiency than the standard one, and its numerically predicted performance is comparable to a real Turgo turbine, verifying the reliability and the prospects of the new methodology.

Keywords: Turgo turbine, Lagrangian flow modeling, Surface parameterization, Design optimization, Evolutionary algorithms.

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Authors: Luc Cessieux, French Navy, Adrien Derock, DCNS/IMATH

Abstract:

Security risk models have been successful in estimating the likelihood of attack for simple security threats. However, modeling complex system and their security risk is even a challenge. Many methods have been proposed to face this problem. Often difficult to manipulate, and not enough all-embracing they are not as famous as they should with administrators and deciders. We propose in this paper a new tool to model big systems on purpose. The software, takes into account attack threats and security strength.

Keywords: Security, risk management, threat, modelization.

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Authors: Rafayel A. Azizyan, Aram E. Gevorgyan, Valeri B. Arakelyan, Emil S. Gevorgyan

Abstract:

Currently, mathematical and computer modeling are widely used in different biological studies to predict or assess behavior of such a complex systems as a biological are. This study deals with mathematical and computer modeling of bi-substrate enzymatic reactions, which play an important role in different biochemical pathways. The main objective of this study is to represent the results from in silico investigation of bi-substrate enzymatic reactions in the presence of uncompetitive inhibitors, as well as to describe in details the inhibition effects. Four models of uncompetitive inhibition were designed using different software packages. Particularly, uncompetitive inhibitor to the first [ES₁] and the second ([ES₁S₂]; [FS₂]) enzyme-substrate complexes have been studied. The simulation, using the same kinetic parameters for all models allowed investigating the behavior of reactions as well as determined some interesting aspects concerning influence of different cases of uncompetitive inhibition. Besides, it has been shown that uncompetitive inhibitors exhibit specific selectivity depending on mechanism of bi-substrate enzymatic reaction. 

Keywords: Mathematical modeling, bi-substrate enzymatic reactions, sequential mechanism, ping-pong mechanism, uncompetitive inhibition.

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Authors: Nazir Ahmad Zafar, Nabeel Sabir, Amir Ali

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Functionalities and control behavior are both primary requirements in design of a complex system. Automata theory plays an important role in modeling behavior of a system. Z is an ideal notation which is used for describing state space of a system and then defining operations over it. Consequently, an integration of automata and Z will be an effective tool for increasing modeling power for a complex system. Further, nondeterministic finite automata (NFA) may have different implementations and therefore it is needed to verify the transformation from diagrams to a code. If we describe formal specification of an NFA before implementing it, then confidence over transformation can be increased. In this paper, we have given a procedure for integrating NFA and Z. Complement of a special type of NFA is defined. Then union of two NFAs is formalized after defining their complements. Finally, formal construction of intersection of NFAs is described. The specification of this relationship is analyzed and validated using Z/EVES tool.

Keywords: Modeling, Nondeterministic finite automata, Znotation, Integration of approaches, Validation.

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Authors: A. Habibizad Navin, M. Naghian Fesharaki, M. Mirnia, M. Kargar

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In this paper we introduce Digital Probability Hyper Digraph for modeling random variable as the hierarchical data-oriented model.

Keywords: Data-Oriented Models, Data Structure, DigitalProbability Hyper Digraph, Random Variable, Statistic andProbability.

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Authors: A. Vairis, M. Petousis, B. Kandyla, C. Chrisoulakis

Abstract:

The human knee joint has a three dimensional geometry with multiple body articulations that produce complex mechanical responses under loads that occur in everyday life and sports activities. To produce the necessary joint compliance and stability for optimal daily function various menisci and ligaments are present while muscle forces are used to this effect. Therefore, knowledge of the complex mechanical interactions of these load bearing structures is necessary when treatment of relevant diseases is evaluated and assisting devices are designed. Numerical tools such as finite element analysis are suitable for modeling such joints in order to understand their physics. They have been used in the current study to develop an accurate human knee joint and model its mechanical behavior. To evaluate the efficacy of this articulated model, static load cases were used for comparison purposes with previous experimentally verified modeling works drawn from literature.

Keywords: biomechanics, finite element modeling, knee joint

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Authors: Xiaohui Han, Yuhan Wang, Jing Shi

Abstract:

This paper proposed a stiffness analysis method for a 3-PRS mechanism for welding thick aluminum plate using FSW technology. In the molding process, elastic deformation of lead-screws and links are taken into account. This method is based on the virtual work principle. Through a survey of the commonly used stiffness performance indices, the minimum and maximum eigenvalues of the stiffness matrix are used to evaluate the stiffness of the 3-PRS mechanism. Furthermore, A FEA model has been constructed to verify the method. Finally, we redefined the workspace using the stiffness analysis method.

Keywords: 3-PRS, parallel mechanism, stiffness analysis, workspace.

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Authors: Nikhil Byanna, Abdolghani Ebrahimi, Diego Klabjan

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In this paper we objectively measure the performance of an individual offensive lineman in the NFL. The existing literature proposes various measures that rely on subjective assessments of game film, but has yet to develop an objective methodology to evaluate performance. Using a variety of statistics related to an offensive lineman’s performance, we develop a framework to objectively analyze the overall performance of an individual offensive lineman and determine specific linemen who are overvalued or undervalued relative to their salary. We identify eight players across the 2013-2014 and 2014-2015 NFL seasons that are considered to be overvalued or undervalued and corroborate the results with existing metrics that are based on subjective evaluation. To the best of our knowledge, the techniques set forth in this work have not been utilized in previous works to evaluate the performance of NFL players at any position, including offensive linemen.

Keywords: offensive lineman, player performance, NFL, machine learning

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Authors: C. Patrascioiu, Cao Minh Ahn

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The paper presents the research evolution in the propylene – propane distillation process, especially for the distillation columns equipped with heat pump. The paper is structured in three parts: separation of the propylene-propane mixture, steady state process modeling, and quality control systems. The first part is dedicated to state of art of the two distillation processes. The second part continues the author’s researches of the steady state process modeling. There has been elaborated a software simulation instrument that may be used to dynamic simulation of the process and to design the quality control systems. The last part presents the research of the control systems, especially for quality control systems.

Keywords: Distillation, absorption, heat pump, Unisim Design.

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Authors: M. Khal, Ab. Algouti, A. Algouti

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Water erosion is the major cause of the erosion that shapes the earth's surface. Modeling water erosion requires the use of software and GIS programs, commercial or closed source. The very high prices for commercial GIS licenses, motivates users and researchers to find open source software as relevant and applicable as the proprietary GIS. The objective of this study is the modeling of water erosion and the hydrogeological and morphophysical characterization of the Oued M'Goun watershed (southern flank of the Central High Atlas) developed by free programs of GIS. The very pertinent results are obtained by executing tasks and algorithms in a simple and easy way. Thus, the various geoscientific and geostatistical analyzes of a digital elevation model (SRTM 30 m resolution) and their combination with the treatments and interpretation of satellite imagery information allowed us to characterize the region studied and to map the area most vulnerable to water erosion.

Keywords: Central High-Atlas, hydrogeology, M’Goun watershed, OpenGIS, water erosion.

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Authors: Hideki Igawa, Yoshinori Kitsutaka, Takashi Yokomuro, Hideo Eguchi

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In this study, the crack self-healing performance of the heavyweight concrete used in the walls of containers and structures designed to shield radioactive materials was investigated. A steam curing temperature that preserves self-healing properties and demolding strength was identified. The presented simultaneously mixing method using the expanding material and the fly ash in the process of admixture can maximize the self-curing performance. Also adding synthetic fibers in the heavyweight concrete improved the self-healing performance.

Keywords: Expanding material, heavyweight concrete, self-healing performance, synthetic fiber.

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Authors: Jaroslav Krutil, František Pochylý, Simona Fialová, Vladimír Habán

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A mathematical model of the additional effects of the liquid in the hydrodynamic gap is presented in the paper. An incompressible viscous fluid is considered. Based on computational modeling are determined the matrices of mass, stiffness and damping. The mathematical model is experimentally verified.

Keywords: Computational modeling, mathematical model, hydrodynamic gap, matrices of mass, stiffness and damping.

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Authors: Seyedehfatemeh Golrizgashti, Seyedali Dalil

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The goal of this paper is proposing a supply chain value dashboard in home appliance manufacturing firms to create more value for all stakeholders via balanced scorecard approach. Balanced scorecard is an effective approach that managers have used to evaluate supply chain performance in many fields but there is a lack of enough attention to all supply chain stakeholders, improving value creation and, defining correlation between value indicators and performance measuring quantitatively. In this research the key stakeholders in home appliance supply chain, value indicators with respect to create more value for stakeholders and the most important metrics to evaluate supply chain value performance based on balanced scorecard approach have been selected via literature review. The most important indicators based on expert’s judgment acquired by in survey focused on creating more value for. Structural equation modelling has been used to disclose relations between value indicators and balanced scorecard metrics. The important result of this research is identifying effective value dashboard to create more value for all stakeholders in supply chain via balanced scorecard approach and based on an empirical study covering ten home appliance manufacturing firms in Iran. Home appliance manufacturing firms can increase their stakeholder's satisfaction by using this value dashboard.

Keywords: Supply chain management, balanced scorecard, value, Structural modeling, Stakeholders.

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Authors: Oke Oktavianty, Tadayuki Kyoutani, Shigeyuki Haruyama, Junji Kaneko, Ken Kaminishi

Abstract:

Modelica has many advantages and it is very useful in modeling and simulation especially for the multi-domain with a complex technical system. However, the big obstacle for a beginner is to understand the basic concept and to build a new system model for a real system. In order to understand how to solve the simple circuit model by hand translation and to get a better understanding of how modelica works, we provide a detailed explanation about solver ordering system in horizontal and vertical sorting and make some proposals for improvement. In this study, some difficulties in using modelica software with the original concept and the comparison with Finite Element Method (FEM) approach is discussed. We also present our textual modeling approach using FEM concept for acausal and causal model construction. Furthermore, simulation results are provided that demonstrate the comparison between using textual modeling with original coding in modelica and FEM concept.

Keywords: FEM, acausal model, modelica, horizontal and vertical sorting.

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Authors: Mohamed E. Eleshaky

Abstract:

This paper investigates the dynamic behavior of laminar water flows inside superhydrophobic micro-pipes patterned with square micro-posts features under different operating conditions. It also investigates the effects of air fraction and Reynolds number on the frictional performance of these pipes. Rather than modeling the air-water interfaces of superhydrophobic as a flat inflexible surface, a transient, incompressible, three-dimensional, volume-of-fluid (VOF) methodology has been employed to continuously track the air–water interface shape inside micro-pipes. Also, the entrance effects on the flow field have been taken into consideration. The results revealed the strong dependency of the frictional performance on the air fractions and Reynolds number. The frictional resistance reduction becomes increasingly more significant at large air fractions and low Reynolds numbers. Increasing Reynolds number has an adverse effect on the frictional resistance reduction.

Keywords: Drag reduction, laminar flow in micropipes, numerical simulation, superhyrophobic surfaces, microposts.

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Authors: Tsuyoshi Okita, Tatsuya Niwa

Abstract:

For a given specific problem an efficient algorithm has been the matter of study. However, an alternative approach orthogonal to this approach comes out, which is called a reduction. In general for a given specific problem this reduction approach studies how to convert an original problem into subproblems. This paper proposes a formal modeling language to support this reduction approach. We show three examples from the wide area of learning problems. The benefit is a fast prototyping of algorithms for a given new problem.

Keywords: Formal language, statistical inference problem, reduction.

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Authors: S. Chokri

Abstract:

Load modeling is one of the central functions in power systems operations. Electricity cannot be stored, which means that for electric utility, the estimate of the future demand is necessary in managing the production and purchasing in an economically reasonable way. A majority of the recently reported approaches are based on neural network. The attraction of the methods lies in the assumption that neural networks are able to learn properties of the load. However, the development of the methods is not finished, and the lack of comparative results on different model variations is a problem. This paper presents a new approach in order to predict the Tunisia daily peak load. The proposed method employs a computational intelligence scheme based on the Fuzzy neural network (FNN) and support vector regression (SVR). Experimental results obtained indicate that our proposed FNN-SVR technique gives significantly good prediction accuracy compared to some classical techniques.

Keywords: Neural network, Load Forecasting, Fuzzy inference, Machine learning, Fuzzy modeling and rule extraction, Support Vector Regression.

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Authors: S. Yamini Sudha, Ashok Khanna

Abstract:

Owing to the stringent environmental legislations, CO2 capture and sequestration is one of the viable solutions to reduce the CO2 emissions from various sources. In this context, Ionic liquids (ILs) are being investigated as suitable absorption media for CO2 capture. Due to their non-evaporative, non-toxic, and non-corrosive nature, these ILs have the potential to replace the existing solvents like aqueous amine solutions for CO2 separation technologies. Thus, the present work aims at studying the important aspects such as the interactions of CO2 molecule with different anions (F-, Br-, Cl-, NO3 -, BF4 -, PF6 -, Tf2N-, and CF3SO3 -) that are commonly used in ILs through molecular modeling. In this, the minimum energy structures have been obtained using Ab initio based calculations at MP2 (Moller-Plesset perturbation) level. Results revealed various degrees of distortion of CO2 molecule (from its linearity) with the anions studied, most likely due to the Lewis acid-base interactions between CO2 and anion. Furthermore, binding energies for the anion-CO2 complexes were also calculated. The implication of anion-CO2 interactions to the solubility of CO2 in ionic liquids is also discussed.

Keywords: CO2, Ionic liquids, capture, molecular modeling, sequestration.

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