Search results for: Ab initio heuristic modeling

Authors: Jayanta Pokharel, Gokarna Aryal, Netra Kanaal, Chris Tsokos

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Investment in stocks and shares aims to seek potential gains while weighing the risk of future needs, such as retirement, children's education etc. Analysis of the behavior of the stock market returns and making prediction is important for investors to mitigate risk on investment. Historically, the normal variance models have been used to describe the behavior of stock market returns. However, the returns of the financial assets are actually skewed with higher kurtosis, heavier tails, and a higher center than the normal distribution. The Laplace distribution and its family are natural candidates for modeling stock returns. The Variance-Gamma (VG) distribution is the most sought-after distributions for modeling asset returns and has been extensively discussed in financial literatures. In this paper, it explore the other Laplace family, such as Asymmetric Laplace, Skewed Laplace, Kumaraswamy Laplace (KS) together with Variance-Gamma to model the weekly returns of the S&P 500 Index and it's eleven business sector indices. The method of maximum likelihood is employed to estimate the parameters of the distributions and our empirical inquiry shows that the Kumaraswamy Laplace distribution performs much better for stock returns modeling among the choice of distributions used in this study and in practice, KS can be used as a strong alternative to VG distribution.

Keywords: stock returns, variance-gamma, kumaraswamy laplace, maximum likelihood

Procedia PDF Downloads 46

Authors: Aliyu Adamu, Fahrul Huyop, Roswanira Abdul Wahab, Mohd Shahir Shamsir

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Halogenated organic compounds occur in huge amount in biosphere. This is attributable to the diverse use of halogen-based compounds in the synthesis of various industrially important products. Halogenated compound is toxic and may persist in the environment, thereby causing serious health and environmental pollution problems. L-2-haloacid dehalogenases (EC 3.8.1.2) catalyse the specific cleavage of carbon-halogen bond in L-isomers of halogenated compounds, which consequently reverse the effects of environmental halogen-associated pollution. To enhance the efficiency and utility of these enzymes, this study investigates the catalytic amino acid residues and the molecular functional mechanism of DehL, by classical molecular dynamic simulations, MM-PBSA and ab initio fragments molecular orbital (FMO) calculations. The results of the study will serve as the basis for the molecular engineering of the enzyme.

Keywords: DehL, Functional mechanism, Catalytic residues, L-2-haloacid dehalogenase

Procedia PDF Downloads 331

Authors: Engy A. Mohamed, Y. G. Hegazy

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This paper presents a novel algorithm for modeling photovoltaic based distributed generators for the purpose of optimal planning of distribution networks. The proposed algorithm utilizes sequential Monte Carlo method in order to accurately consider the stochastic nature of photovoltaic based distributed generators. The proposed algorithm is implemented in MATLAB environment and the results obtained are presented and discussed.

Keywords: comulative distribution function, distributed generation, Monte Carlo

Procedia PDF Downloads 555

Authors: Wahhaj Ahmed Farooqi, Bilal Ahmad, Sandra Maritza Zambrano Bernal

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In view of structural engineering, monitoring of structural responses over time is of great importance with respect to recent developments of construction technologies. Recently, developments of advanced computing tools have enabled researcher’s better execution of structural health monitoring (SHM) and control systems. In the last decade, building information modeling (BIM) has substantially enhanced the workflow of planning and operating engineering structures. Typically, building information can be stored and exchanged via model files that are based on the Industry Foundation Classes (IFC) standard. In this study a modeling approach for semantic modeling of SHM and control systems is integrated into the BIM methodology using the IFC standard. For validation of the modeling approach, a laboratory test structure, a four-story shear frame structure, is modeled using a conventional BIM software tool. An IFC schema extension is applied to describe information related to monitoring and control of a prototype SHM and control system installed on the laboratory test structure. The SHM and control system is described by a semantic model applying Unified Modeling Language (UML). Subsequently, the semantic model is mapped into the IFC schema. The test structure is composed of four aluminum slabs and plate-to-column connections are fully fixed. In the center of the top story, semi-active tuned liquid column damper (TLCD) is installed. The TLCD is used to reduce effects of structural responses in context of dynamic vibration and displacement. The wireless prototype SHM and control system is composed of wireless sensor nodes. For testing the SHM and control system, acceleration response is automatically recorded by the sensor nodes equipped with accelerometers and analyzed using embedded computing. As a result, SHM and control systems can be described within open BIM, dynamic responses and information of damages can be stored, documented, and exchanged on the formal basis of the IFC standard.

Keywords: structural health monitoring, open building information modeling, industry foundation classes, unified modeling language, semi-active tuned liquid column damper, nondestructive testing

Procedia PDF Downloads 113

Authors: Ainas Belkacem, Fourar Ali

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The present study focuses on the mathematical modeling and calculation of physical parameters of water pollution by oil and sand in regime fully dispersed in water. In this study, the sand particles and oil are suspended in the case of fully developed turbulence. The study consists to understand, model and predict the viscosity, the structure and dynamics of these types of mixtures. The work carried out is Numerical and validated by experience.

Keywords: multi phase flow, pollution, suspensions, turbulence

Procedia PDF Downloads 213

Authors: M. Naveed Iqbal, Sheza Fatima, Noman Shabbir

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In the presence of energy crisis in Pakistan, off-grid remote areas are not on priority list. The use of new large scale coal fired power plants will also make this situation worst. Therefore, the greatest challenge in our society is to explore new ways to power off grid remote areas with renewable energy sources. It is time for a sustainable energy policy which puts consumers, the environment, human health, and peace first. The renewable energy is one of the biggest growing sectors of the energy industry. Therefore, the large scale use of micro grid is thus described here with modeling, simulation, planning and operating of the micro grid. The goal of this research paper is to go into detail of a library of major components of micro grid. The introduction will go through the detail view of micro grid definition. Then, the simulation of Micro Grid in MATLAB/ Simulink including the Photo Voltaic Cell will be described with the detailed modeling. The simulation with the design and modeling will be introduced too.

Keywords: micro grids, distribution generation, PV, off-grid operations

Procedia PDF Downloads 281

Authors: T. Godwin

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A call-taxi system is a type of taxi service where a taxi could be requested through a phone call or mobile app. A schematic functioning of a call-taxi system is modeled using Petri net, which provides the necessary conditions for a taxi to be assigned by a dispatcher to pick a customer as well as the conditions for the taxi to be released by the customer. A Petri net is a graphical modeling tool used to understand sequences, concurrences, and confluences of activities in the working of discrete event systems. It uses tokens on a directed bipartite multi-graph to simulate the activities of a system. The Petri net model is translated into a simulation model and a call-taxi system is simulated. The simulation model helps in evaluating the operation of a call-taxi system based on the fleet size as well as the operating policies for call-taxi assignment and empty call-taxi repositioning. The developed Petri net based simulation model can be used to decide the fleet size as well as the call-taxi assignment policies for a call-taxi system.

Keywords: call-taxi, discrete event system, petri net, simulation modeling

Procedia PDF Downloads 401

Authors: J. Bartus, J. Odrobinak

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The paper presents a nonlinear analysis 3D model of composite steel and concrete beams with web openings using the Finite Element Method (FEM). The core of the study is the introduction of basic modeling techniques comprehending the description of material behavior, appropriate elements selection, and recommendations for overcoming problems with convergence. Results from various finite element models are compared in the study. The main objective is to observe the concrete failure mechanism and its influence on the structural performance of numerical models of the beams at particular load stages. The bearing capacity of beams, corresponding deformations, stresses, strains, and fracture patterns were determined. The results show how load-bearing elements consisting of concrete parts can be analyzed using FEM software with various options to create the most suitable numerical model. The paper demonstrates the versatility of Ansys software usage for structural simulations.

Keywords: Ansys, concrete, modeling, steel

Procedia PDF Downloads 101

Authors: Zahid Ullah, Atlas Khan

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This abstract focuses on the advancements in mathematical modeling and optimization techniques that play a crucial role in enhancing the efficiency, reliability, and performance of these systems. In this era of rapidly evolving technology, mathematical modeling and optimization offer powerful tools to tackle the complex challenges faced by control, signal processing, and energy systems. This abstract presents the latest research and developments in mathematical methodologies, encompassing areas such as control theory, system identification, signal processing algorithms, and energy optimization. The abstract highlights the interdisciplinary nature of mathematical modeling and optimization, showcasing their applications in a wide range of domains, including power systems, communication networks, industrial automation, and renewable energy. It explores key mathematical techniques, such as linear and nonlinear programming, convex optimization, stochastic modeling, and numerical algorithms, that enable the design, analysis, and optimization of complex control and signal processing systems. Furthermore, the abstract emphasizes the importance of addressing real-world challenges in control, signal processing, and energy systems through innovative mathematical approaches. It discusses the integration of mathematical models with data-driven approaches, machine learning, and artificial intelligence to enhance system performance, adaptability, and decision-making capabilities. The abstract also underscores the significance of bridging the gap between theoretical advancements and practical applications. It recognizes the need for practical implementation of mathematical models and optimization algorithms in real-world systems, considering factors such as scalability, computational efficiency, and robustness. In summary, this abstract showcases the advancements in mathematical modeling and optimization techniques for control, signal processing, and energy systems. It highlights the interdisciplinary nature of these techniques, their applications across various domains, and their potential to address real-world challenges. The abstract emphasizes the importance of practical implementation and integration with emerging technologies to drive innovation and improve the performance of control, signal processing, and energy.

Keywords: mathematical modeling, optimization, control systems, signal processing, energy systems, interdisciplinary applications, system identification, numerical algorithms

Procedia PDF Downloads 83

Authors: Thomas Doutre, Emmanuel De Meric De Bellefon

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This paper describes the application of local-search metaheuristic quantum annealing to portfolio opti- mization. Heuristic technics are particularly handy when Markowitz’ classical Mean-Variance problem is enriched with additional realistic constraints. Once tailored to the problem, computational experiments on real collected data have shown the superiority of quantum annealing over simulated annealing for this constrained optimization problem, taking advantages of quantum effects such as tunnelling.

Keywords: optimization, portfolio risk management, quantum annealing, metaheuristic

Procedia PDF Downloads 354

Authors: Osayande Pascal Omondiagbe, Sherlock a Licorish

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Stack Overflow is a popular community question and answer portal which is used by practitioners to solve technology-related challenges during software development. Previous studies have shown that this forum is becoming a substitute for official software programming languages documentation. While tools have looked to aid developers by presenting interfaces to explore Stack Overflow, developers often face challenges searching through many possible answers to their questions, and this extends the development time. To this end, researchers have provided ways of predicting acceptable Stack Overflow answers by using various modeling techniques. However, less interest is dedicated to examining the performance and quality of typically used modeling methods, and especially in relation to models’ and features’ complexity. Such insights could be of practical significance to the many practitioners that use Stack Overflow. This study examines the performance and quality of various modeling methods that are used for predicting acceptable answers on Stack Overflow, drawn from 2014, 2015 and 2016. Our findings reveal significant differences in models’ performance and quality given the type of features and complexity of models used. Researchers examining classifiers’ performance and quality and features’ complexity may leverage these findings in selecting suitable techniques when developing prediction models.

Keywords: feature selection, modeling and prediction, neural network, random forest, stack overflow

Procedia PDF Downloads 112

Authors: Indri Mahadiraka Rumamby, R. R. Dwinanti Rika Marthanty, Jessica Sjah

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Smoothed particle hydrodynamics (SPH) was originally created to simulate nonaxisymmetric phenomena in astrophysics. However, this method still has several shortcomings, namely the high computational cost required to model values with high resolution and problems with boundary conditions. The difficulty of modeling boundary conditions occurs because the SPH method is influenced by particle deficiency due to the integral of the kernel function being truncated by boundary conditions. This research aims to answer if SPH modeling with a focus on boundary layer interactions and continuous flow can produce quantifiably accurate values with low computational cost. This research will combine algorithms and coding in the main program of meandering river, continuous flow algorithm, and solid-fluid algorithm with the aim of obtaining quantitatively accurate results on solid-fluid interactions with the continuous flow on a meandering channel using the SPH method. This study uses the Fortran programming language for modeling the SPH (Smoothed Particle Hydrodynamics) numerical method; the model is conducted in the form of a U-shaped meandering open channel in 3D, where the channel walls are soil particles and uses a continuous flow with a limited number of particles.

Keywords: smoothed particle hydrodynamics, computational fluid dynamics, numerical simulation, fluid mechanics

Procedia PDF Downloads 94

Authors: Hycham Aboutaleb, Bruno Monsuez

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Current systems' complexity has reached a degree that requires addressing conception and design issues while taking into account environmental, operational, social, legal, and financial aspects. Therefore, one of the main challenges is the way complex systems are specified and designed. The exponentially growing effort, cost, and time investment of complex systems in modeling phase emphasize the need for a paradigm, a framework, and an environment to handle the system model complexity. For that, it is necessary to understand the expectations of the human user of the model and his limits. This paper presents a generic framework for designing complex systems, highlights the requirements a system model needs to fulfill to meet human user expectations, and suggests a graph-based formalism for modeling complex systems. Finally, a set of transformations are defined to handle the model complexity.

Keywords: higraph-based, formalism, system engineering paradigm, modeling requirements, graph-based transformations

Procedia PDF Downloads 373

Authors: Haffaf Hafid

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Hypergraphs, after being used to model the structural organization of System of Sytems (SoS) at macroscopic level, has recent trends towards generalizing this powerful representation at different stages of complex system modelling. In this paper, we first describe different applications of hypergraph theory, and step by step, introduce multilevel modeling of SoS by means of integrating Constraint Programming Langages (CSP) dealing with engineering system reconfiguration strategy. As an application, we give an A.C.T Terminal controlled by a set of Intelligent Automated Vehicle.

Keywords: hypergraph model, structural analysis, bipartite graph, monitoring, system of systems, reconfiguration analysis, hypernetwork

Procedia PDF Downloads 462

Authors: Raninder Kaur Dhillon, Mayur Jethwa, Hardeep Singh Rai

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Information technology has made a pivotal progress across disparate disciplines, one of which is AEC (Architecture, Engineering and Construction) industry. CAD is a form of computer-aided building modulation that architects, engineers and contractors use to create and view two- and three-dimensional models. The AEC industry also uses building information modeling (BIM), a newer computerized modeling system that can create four-dimensional models; this software can greatly increase productivity in the AEC industry. BIM models generate open source IFC (Industry Foundation Classes) files which aim for interoperability for exchanging information throughout the project lifecycle among various disciplines. The methods developed in previous studies require either an IFC schema or MVD and software applications, such as an IFC model server or a Building Information Modeling (BIM) authoring tool, to extract a partial or complete IFC instance model. This paper proposes an efficient algorithm for extracting a partial and total model from an Industry Foundation Classes (IFC) instance model without an IFC schema or a complete IFC model view definition (MVD).

Keywords: BIM, CAD, IFC, MVD

Procedia PDF Downloads 272

Authors: Emilia Hunt, Sally C. Reynolds, Fiona Coward, Fabio Parracho Silva, Philip Hopley

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Ecological niche modeling is widely used in conservation studies, but application to the extinct hominin species is a relatively new approach. Being able to understand what ecological niches were occupied by respective hominin species provides a new perspective into influences on evolutionary processes. Niche separation or overlap can tell us more about specific requirements of the species within the given timeframe. Many of the ancestral species lived through enormous climate changes: glacial and interglacial periods, changes in rainfall, leading to desertification or flooding of regions and displayed impressive levels of adaptation necessary for their survival. This paper reviews niche modeling methodologies and their application to hominin studies. Traditional conservation methods might not be directly applicable to extinct species and are not comparable to hominins. Hominin niche also includes aspects of technologies, use of fire and extended communication, which are not traditionally used in building conservation models. Future perspectives on how to improve niche modeling for extinct hominin species will be discussed.

Keywords: hominin niche, climate change, evolution, adaptation, ecological niche modelling

Procedia PDF Downloads 165

Authors: Talha Ahmed, Ishtiaq Hassan

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Urban areas or metropolitan is portrayed by the very high density of population due to the result of these economic activities. Some critical elements, such as urban expansion and climate change, are driving changes in cities with exposure to the incidence and impacts of pluvial floods. Urban communities are recurrently developed by huge spaces by which water cannot enter impermeable surfaces, such as man-made permanent surfaces and structures, which do not cause the phenomena of infiltration and percolation. Urban sprawl can result in increased run-off volumes, flood stage and flood extents during heavy rainy seasons. The flood risks require a thorough examination of all aspects affecting to severe an event in order to accurately estimate their impacts and other risk factors associated with them. For risk evaluation and its impact due to urbanization, an integrated hydrological modeling approach is used on the study area in Islamabad (Pakistan), focusing on a natural water body that has been adopted in this research. The vulnerability of the physical elements at risk in the research region is analyzed using GIS and SOBEK. The supervised classification of land use containing the images from 1980 to 2020 is used. The modeling of DEM with selected return period is used for modeling a hydrodynamic model for flood event inundation. The selected return periods are 50,75 and 100 years which are used in flood modeling. The findings of this study provided useful information on high-risk places and at-risk properties.

Keywords: urbanization, flood, flood risk, GIS

Procedia PDF Downloads 147

Authors: Huai-Cong Liu，Tae Chul Jeong，Ju Lee

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This paper describes characteristic analysis of a synchronous reluctance motor (SynRM)’s rotor with the Multi-segment and Multi-layer structure. The magnetic-saturation phenomenon in SynRM is often appeared. Therefore, when modeling analysis of SynRM the calculation of nonlinear magnetic field needs to be considered. An important influence factor on the convergence process is how to determine the relative permeability. An improved method, which ensures the calculation, is convergence by linear iterative method for saturated magnetic field. If there are inflection points on the magnetic curve,an optimum convergence method of solution for nonlinear magnetic field was provided. Then the equivalent magnetic circuit is calculated, and d,q-axis inductance can be got. At last, this process is applied to design a 7.5Kw SynRM and its validity is verified by comparing with the result of finite element method (FEM) and experimental test data.

Keywords: SynRM, magnetic-saturation, magnetic circuit, analytical modeling

Procedia PDF Downloads 475

Authors: M. K. Benhaoua, A. K. Singh, A. E. H. Benyamina, A. Kumar, P. Boulet

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In this paper, we propose a new packing strategy to find free resources for run-time mapping of application tasks on NoC-based Heterogeneous MPSoCs. The proposed strategy minimizes the task mapping time in addition to placing the communicating tasks close to each other. To evaluate our approach, a comparative study is carried out. Experiments show that our strategy provides better results when compared to latest dynamic mapping strategies reported in the literature.

Keywords: heterogeneous MPSoCs, NoC, dynamic mapping, routing

Procedia PDF Downloads 494

Authors: Bunakiye R. Japheth, Ogude U. Cyril

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Since the process of transforming user requirements to modeling constructs are not very well supported by domain-specific frameworks, it became necessary to integrate domain requirements with the specific architectures to achieve an integrated customizable solutions space via artifact orientation. Domain-specific modeling language specifications of model-driven engineering technologies focus more on requirements within a particular domain, which can be tailored to aid the domain expert in expressing domain concepts effectively. Modeling processes through domain-specific language formalisms are highly volatile due to dependencies on domain concepts or used process models. A capable solution is given by artifact orientation that stresses on the results rather than expressing a strict dependence on complicated platforms for model creation and development. Based on this premise, domain-specific methods for producing artifacts without having to take into account the complexity and variability of platforms for model definitions can be integrated to support customizable development. In this paper, we discuss methods for the integration capabilities and necessities within a common structure and semantics that contribute a metamodel for artifact-orientation, which leads to a reusable software layer with concrete syntax capable of determining design intents from domain expert. These concepts forming the language formalism are established from models explained within the oil and gas pipelines industry.

Keywords: control process, metrics of engineering, structured abstraction, semantic model

Procedia PDF Downloads 116

Authors: N. Lebga, Kh. Bouamama, K. Kassali

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We report first-principles calculation results on the structural and elastic properties of ZnS x Se1−x alloy for which we employed the virtual crystal approximation provided with the ABINIT program. The calculations done using density functional theory within the local density approximation and employing the virtual-crystal approximation, we made a comparative study between the numerical results obtained from ab-initio calculation using ABINIT or Wien2k within the Density Functional Theory framework with either Local Density Approximation or Generalized Gradient approximation and the pseudo-potential plane-wave method with the Hartwigzen Goedecker Hutter scheme potentials. It is found that the lattice parameter, the phase transition pressure, and the elastic constants (and their derivative with respect to the pressure) follow a quadratic law in x. The variation of the elastic constants is also numerically studied and the phase transformations are discussed in relation to the mechanical stability criteria.

Keywords: density functional theory, elastic properties, ZnS, ZnSe,

Procedia PDF Downloads 549

Authors: Bruce G. Wilson

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The collection of municipal solid waste at the curbside is a complex operation that is repeated daily under varying circumstances around the world. There have been several attempts to develop Monte Carlo simulation models of the waste collection process dating back almost 50 years. Despite this long history, the use of simulation modeling as a planning or optimization tool for waste collection is still extremely limited in practice. Historically, simulation modeling of waste collection systems has been hampered by the limitations of computer hardware and software and by the availability of representative input data. This paper outlines the development of a Monte Carlo simulation model that overcomes many of the limitations contained in previous models. The model uses a general purpose simulation software program that is easily capable of modeling an entire waste collection network. The model treats the stops on a waste collection route as a queue of work to be processed by a collection vehicle (or server). Input data can be collected from a variety of sources including municipal geographic information systems, global positioning system recorders on collection vehicles, and weigh scales at transfer stations or treatment facilities. The result is a flexible model that is sufficiently robust that it can model the collection activities in a large municipality, while providing the flexibility to adapt to changing conditions on the collection route.

Keywords: modeling, queues, residential waste collection, Monte Carlo simulation

Procedia PDF Downloads 380

Authors: Abdennour Benmakhlouf, Abdelouahab Bentabet

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In this paper, we investigated the athermal pressure behavior of the structural and elastic properties of scheelite BaWO4 phase up to 7 GPa using the ab initio pseudo-potential method. The calculated lattice parameters pressure relation have been compared with the experimental values and found to be in good agreement with these results. Moreover, we present for the first time the investigation of the elastic properties of this compound using the density functional perturbation theory (DFPT). It is shown that this phase is mechanically stable up to 7 GPa after analyzing the calculated elastic constants. Other relevant quantities such as bulk modulus, pressure derivative of bulk modulus, shear modulus; Young’s modulus, Poisson’s ratio, anisotropy factors, Debye temperature and sound velocity have been calculated. The obtained results, which are reported for the first time to the best of the author’s knowledge, can facilitate assessment of possible applications of the title material.

Keywords: pseudo-potential method, pressure, structural and elastic properties, scheelite BaWO4 phase

Procedia PDF Downloads 414

Authors: Véronique Georlette, Sebastien Bette, Sylvain Brohez, Nicolas Point, Veronique Moeyaert

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Visible light communication (VLC) is a communication technology that is part of the optical wireless communication (OWC) family. It uses the visible and infrared spectrums to send data. For now, this technology has widely been studied for indoor use-cases, but it is sufficiently mature nowadays to consider the outdoor environment potentials. The main outdoor challenges are the meteorological conditions and the presence of smoke due to fire or pollutants in urban areas. This paper proposes a methodology to assess the robustness of an outdoor VLC system given the outdoor conditions. This methodology is put into practice in two realistic scenarios, a VLC bus stop, and a VLC streetlight. The methodology consists of computing the power margin available in the system, given all the characteristics of the VLC system and its surroundings. This is done thanks to an outdoor VLC communication channel simulator developed in Python. This simulator is able to quantify the effects of fog and smoke thanks to models taken from environmental and fire engineering scientific literature as well as the optical power reaching the receiver. These two phenomena impact the communication by increasing the total attenuation of the medium. The main conclusion drawn in this paper is that the levels of attenuation due to fog and smoke are in the same order of magnitude. The attenuation of fog being the highest under the visibility of 1 km. This gives a promising prospect for the deployment of outdoor VLC uses-cases in the near future.

Keywords: channel modeling, fog modeling, meteorological conditions, optical wireless communication, smoke modeling, visible light communication

Procedia PDF Downloads 124

Authors: L. Foudia, K. Haddadi, M. Reffas

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First principles study of structural, elastic, electronic and optical properties of the monoclinic perovskite type ScRhO₃ has been reported using the pseudo-potential plane wave method within the local density approximation. The calculated lattice parameters, including the lattice constants and angle β, are in excellent agreement with the available experimental data, which proving the reliability of the chosen theoretical approach. Pressure dependence up to 20 GPa of the single crystal and polycrystalline elastic constants has been investigated in details using the strain-stress approach. The mechanical stability, ductility, average elastic wave velocity, Debye temperature and elastic anisotropy were also assessed. Electronic band structure and density of states (DOS) demonstrated its semiconducting nature showing a direct band gap of 1.38 eV. Furthermore, several optical properties, such as absorption coefficient, reflectivity, refractive index, dielectric function, optical conductivity and electron energy loss function, have been calculated for radiation up to 40 eV.

Keywords: ab-initio, perovskite, DFT, band gap

Procedia PDF Downloads 49

Authors: R. Mohan, V. Jadhav, A. Ahmed, J. Rivas, A. Kelkar

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Cementitious materials are an excellent example of a composite material with complex hierarchical features and random features that range from nanometer (nm) to millimeter (mm) scale. Multi-scale modeling of complex material systems requires starting from fundamental building blocks to capture the scale relevant features through associated computational models. In this paper, molecular dynamics (MD) modeling is employed to predict the effect of plasticizer additive on the mechanical properties of key hydrated cement constituent calcium-silicate-hydrate (CSH) at the molecular, nanometer scale level. Due to complexity, still unknown molecular configuration of CSH, a representative configuration widely accepted in the field of mineral Jennite is employed. The effectiveness of the Molecular Dynamics modeling to understand the predictive influence of material chemistry changes based on molecular/nanoscale models is demonstrated.

Keywords: cement composite, mechanical properties, molecular dynamics, plasticizer additives

Procedia PDF Downloads 422

Authors: Peyman Aela, Lu Zong, Guoqing Jing

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Recently, there has been growing interest in numerical modeling of ballast railway tracks. A commonly used mechanistic modeling approach for ballast is the discrete element method (DEM). Up to now, the effects of the contact model on ballast particle behavior have not been precisely examined. In this regard, selecting the appropriate contact model is mainly associated with the particle characteristics and the loading condition. Since ballast is cohesionless material, different contact models, including the linear spring, Hertz-Mindlin, and Hysteretic models, could be used to calculate particle-particle or wall-particle contact forces. Moreover, the simulation of a dynamic test is vital to investigate the effect of damping parameters on the ballast deformation. In this study, ballast box tests were simulated by DEM to examine the influence of different contact models on the mechanical behavior of the ballast layer under cyclic loading. This paper shows how the contact model can affect the deformation and damping of a ballast layer subjected to cyclic loading in a ballast box.

Keywords: ballast, contact model, cyclic loading, DEM

Procedia PDF Downloads 157

Authors: Chi-Lun Liu

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Requirements modeling and analysis are important in successful information systems' maintenance. Unified Modeling Language (UML) class diagrams are useful standards for modeling information systems. To our best knowledge, there is a lack of a systems development methodology described by the organism metaphor. The core concept of this metaphor is adaptation. Using the knowledge representation and reasoning approach and ontologies to adopt new requirements are emergent in recent years. This paper proposes an organic methodology which is based on constructivism theory. This methodology is a knowledge representation and reasoning approach to analyze new requirements in the class diagrams maintenance. The process and rules in the proposed methodology automatically analyze inconsistencies in the class diagram. In the big data era, developing an automatic tool based on the proposed methodology to analyze large amounts of class diagram data is an important research topic in the future.

Keywords: knowledge representation, reasoning, ontology, class diagram, software engineering

Procedia PDF Downloads 211

Authors: Yingqian Chen, Sergei Manzhos

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Organic electrodes are a way to achieve high rate (high power) and environment-friendly batteries. We present a computational density functional theory study of Li and Na storage in tetracyanoethylene based molecular and crystalline materials. Up to five Li and Na atoms can be stored on TCNE chemisorbed on doped graphene (corresponding to ~1000 mAh/gTCNE), with binding energies stronger than cohesive energies of the Li and Na metals by 1-2 eV. TCNE has been experimentally shown to form a crystalline material with Li with stoichiometry Li-TCNE. We confirm this computationally and also predict that a similar crystal based of Na-TCNE is also stable. These crystalline materials have well defined channels for facile Li or Na ion insertion and diffusion. Specifically, Li and Na binding energies in Li-TCNE and Na-TCNE crystals are about 1.5 eV and stronger than the cohesive energy of Li and Na, respectively. TCNE immobilized on conducting graphene-based substrates and Li/Na-TCNE crystals could therefore become efficient anode materials for organic Li and Na ion batteries, with which it should also be possible to avoid reduction of common battery electrolytes.

Keywords: organic ion batteries, tetracyanoethylene, cohesive energies, electrolytes

Procedia PDF Downloads 607

Authors: Issa Hussein Manita

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This paper presents an example of industrial information system design and implementation (IIDC), the most common software engineering design steps that are applied to the different design stages. We are going through the life cycle of software system development. We start by a study of system requirement and end with testing and delivering system, going by system design and coding, program integration and system integration step. The most modern software design tools available used in the design this includes, but not limited to, Unified Modeling Language (UML), system modeling, SQL server side application, uses case analysis, design and testing as applied to information processing systems. The system is designed to perform tasks specified by the client with real data. By the end of the implementation of the system, default or user defined acceptance policy to provide an overall score as an indication of the system performance is used. To test the reliability of he designed system, it is tested in different environment and different work burden such as multi-user environment.

Keywords: software engineering, design, system requirement, integration, unified modeling language

Procedia PDF Downloads 546