Search results for: computational geometry

Authors: Shivalinge Gowda

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The total mass attenuation coefficients m/r, of some halides such as, NaCl, KCl, CuCl, NaBr, KBr, RbCl, AgCl, NaI, KI, AgBr, CsI, HgCl₂, CdI₂ and HgI₂ were determined at photon energies 279.2, 320.07, 514.0, 661.6, 1115.5, 1173.2 and 1332.5 keV in a well-collimated narrow beam good geometry set-up using a high resolution, hyper pure germanium detector. The mass attenuation coefficients and the effective atomic cross sections are found to be in good agreement with the XCOM values. From these mass attenuation coefficients, the effective atomic cross sections s_a, of the compounds were determined. These effective atomic cross section s_a data so obtained are then used to compute the effective atomic numbers Z_eff. For this, the interpolation of total attenuation cross-sections of photons of energy E in elements of atomic number Z was performed by using the logarithmic regression analysis of the data measured by the authors and reported earlier for the above said energies along with XCOM data for standard energies. The best-fit coefficients in the photon energy range of 250 to 350 keV, 350 to 500 keV, 500 to 700 keV, 700 to 1000 keV and 1000 to 1500 keV by a piecewise interpolation method were then used to find the Z_eff of the compounds with respect to the effective atomic cross section s_a from the relation obtained by piece wise interpolation method. Using these Z_eff values, the electron densities N_el of halides were also determined. The present Z_eff and N_el values of halides are found to be in good agreement with the values calculated from XCOM data and other available published values.

Keywords: mass attenuation coefficient, atomic cross-section, effective atomic number, electron density

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Authors: Mauro Masili, Fernanda O. Duarte, Liliane Ventura

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Ultraviolet (UV) radiation is electromagnetic waves from 100 – 400 nm wavelength. The World Health Organization and the International Commission on Non-Ionizing Radiation Protection (ICNIRP) recommend guidelines on the exposure of the eyes to UV radiation because it is correlated to ophthalmic diseases. Those exposure limits for an 8-h period are 1) UV radiant exposure should not exceed 30 J/m2 when irradiance is spectrally weighted using an actinic action spectrum; 2) unweighted radiant exposure in the UV-A spectral region 315 – 400 nm should not exceed 10 kJ/m2. Sunglasses play an important role in preventing eye injuries related to Sun exposure. We have calculated the direct and diffuse solar UV irradiance in a geometry that refers to an individual wearing a sunglass, in which the solar rays strike on a vertical surface. The diffuse rays are those scattered from the atmosphere and from the local environment. The calculations used the open-source SMARTS2 spectral model, in which we assumed a clear sky condition, aside from information about site location, date, time, ozone column, aerosols, and turbidity. In addition, we measured the spectral transmittance of a typical sunglasses lens and the global solar irradiance was weighted with the spectral transmittance profile of the lens. The radiant exposure incident on the eye’s surface was calculated in the UV and UV-A ranges following the ICNIRP’s recommendations for each day of the year. The tested lens failed the UV-A safe limit, while the UV limit failed to comply with this limit after the aging process. Hence, the ICNIRP safe limits should be considered in the standards to increase the protection against UV radiation on the eye.

Keywords: ICNIRP safe limits, ISO-12312-1, sunglasses, ultraviolet radiation

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Authors: Hassan Manouzi, Taous-Meriem Laleg-Kirati

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In this paper we study mathematically the eigenvalue problem for stochastic elliptic partial differential equation of Wick type. Using the Wick-product and the Wiener-Ito chaos expansion, the stochastic eigenvalue problem is reformulated as a system of an eigenvalue problem for a deterministic partial differential equation and elliptic partial differential equations by using the Fredholm alternative. To reduce the computational complexity of this system, we shall use a decomposition-coordination method. Once this approximation is performed, the statistics of the numerical solution can be easily evaluated.

Keywords: eigenvalue problem, Wick product, SPDEs, finite element, Wiener-Ito chaos expansion

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Authors: W. Nootcharin, S. Sujittra, K. Mayuso, K. Kornphimol, M. Rawiwan

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Silver has distinct antibacterial properties and has been used as a component of commercial products with many applications. An increasing number of commercial products cause risks of silver effects for human and environment such as the symptoms of Argyria and the release of silver to the environment. Therefore, the detection of silver in the aquatic environment is important. The colorimetric chemosensor is designed by the basic of ligand interactions with a metal ion, leading to the change of signals for the naked-eyes which are very useful method to this application. Dithizone ligand is considered as one of the effective chelating reagents for metal ions due to its high selectivity and sensitivity of a photochromic reaction for silver as well as the linear backbone of dithizone affords the rotation of various isomeric forms. The present study is focused on the conformation and interaction of silver ion and silver nanoparticles (AgNPs) with dithizone using density functional theory (DFT). The interaction parameters were determined in term of binding energy of complexes and the geometry optimization, frequency of the structures and calculation of binding energies using density functional approaches B3LYP and the 6-31G(d,p) basis set. Moreover, the interaction of silver–dithizone complexes was supported by UV–Vis spectroscopy, FT-IR spectrum that was simulated by using B3LYP/6-31G(d,p) and 1H NMR spectra calculation using B3LYP/6-311+G(2d,p) method compared with the experimental data. The results showed the ion exchange interaction between hydrogen of dithizone and silver atom, with minimized binding energies of silver–dithizone interaction. However, the result of AgNPs in the form of complexes with dithizone. Moreover, the AgNPs-dithizone complexes were confirmed by using transmission electron microscope (TEM). Therefore, the results can be the useful information for determination of complex interaction using the analysis of computer simulations.

Keywords: silver nanoparticles, dithizone, DFT, NMR

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Authors: Ilgin Gökaşar, Saman Ghaffarian

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The need for fast processed big data of transportation ridership (eg., smartcard data) and traffic operation (e.g., traffic detectors data) which requires a lot of computational power is incontrovertible in Intelligent Transportation Systems. Nowadays cloud computing is one of the important subjects and popular information technology solution for data processing. It enables users to process enormous measure of data without having their own particular computing power. Thus, it can also be a good selection for transportation big data processing as well. This paper intends to examine how the cloud computing can enhance transportation big data process with contrasting its advantages and disadvantages, and discussing cloud computing features.

Keywords: big data, cloud computing, Intelligent Transportation Systems, ITS, traffic data processing

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Authors: An-Shik Yang, Chin-Ting Kuo, Yung-Chun Yang, Wen-Hsin Hsieh, Chiang-Ho Cheng

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Optical biosensors have become a powerful detection and analysis tool for wide-ranging applications in biomedical research, pharmaceuticals and environmental monitoring. This study carried out the computational fluid dynamics (CFD)-based simulations to explore the dispersion phenomenon in the microchannel of a optical biosensor. The predicted time sequences of concentration contours were utilized to better understand the dispersion development occurred in different geometric shapes of microchannels. The simulation results showed the surface concentrations at the sensing probe (with the best performance of a grating coupler) in respect of time to appraise the dispersion effect and therefore identify the design configurations resulting in minimum dispersion.

Keywords: CFD simulations, dispersion, microfluidic, optical waveguide sensors

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Authors: Gil-Eon Jeong, Sung-Kie Youn, K. C. Park

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Treatment for the non-matching interface is an important computational issue. To handle this problem, the method of Lagrange multipliers including classical and localized versions are the most popular technique. It essentially imposes the interface compatibility conditions by introducing Lagrange multipliers. However, the numerical system becomes unstable and inefficient due to the Lagrange multipliers. The interface element-independent formulation that does not include the Lagrange multipliers can be obtained by modifying the independent variables mathematically. Through this modification, more efficient and stable system can be achieved while involving equivalent accuracy comparing with the conventional method. A numerical example is conducted to verify the validity of the presented method.

Keywords: element-independent formulation, interface coupling, methods of Lagrange multipliers, non-matching interface

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Authors: Manuel I. Capel, Antonio Tomeu, Alberto Salguero

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Tumor growth from a transformed cancer-cell up to a clinically apparent mass spans through a range of spatial and temporal magnitudes. Through computer simulations, Cellular Automata (CA) can accurately describe the complexity of the development of tumors. Tumor development prognosis can now be made -without making patients undergo through annoying medical examinations or painful invasive procedures- if we develop appropriate CA-based software tools. In silico testing mainly refers to Computational Biology research studies of application to clinical actions in Medicine. To establish sound computer-based models of cellular behavior, certainly reduces costs and saves precious time with respect to carrying out experiments in vitro at labs or in vivo with living cells and organisms. These aim to produce scientifically relevant results compared to traditional in vitro testing, which is slow, expensive, and does not generally have acceptable reproducibility under the same conditions. For speeding up computer simulations of cellular models, specific literature shows recent proposals based on the CA approach that include advanced techniques, such the clever use of supporting efficient data structures when modeling with deterministic stochastic cellular automata. Multiparadigm and multiscale simulation of tumor dynamics is just beginning to be developed by the concerned research community. The use of stochastic cellular automata (SCA), whose parallel programming implementations are open to yield a high computational performance, are of much interest to be explored up to their computational limits. There have been some approaches based on optimizations to advance in multiparadigm models of tumor growth, which mainly pursuit to improve performance of these models through efficient memory accesses guarantee, or considering the dynamic evolution of the memory space (grids, trees,…) that holds crucial data in simulations. In our opinion, the different optimizations mentioned above are not decisive enough to achieve the high performance computing power that cell-behavior simulation programs actually need. The possibility of using multicore and GPU parallelism as a promising multiplatform and framework to develop new programming techniques to speed-up the computation time of simulations is just starting to be explored in the few last years. This paper presents a model that incorporates parallel processing, identifying the synchronization necessary for speeding up tumor growth simulations implemented in Java and C++ programming environments. The speed up improvement that specific parallel syntactic constructs, such as executors (thread pools) in Java, are studied. The new tumor growth parallel model is proved using implementations with Java and C++ languages on two different platforms: chipset Intel core i-X and a HPC cluster of processors at our university. The parallelization of Polesczuk and Enderling model (normally used by researchers in mathematical oncology) proposed here is analyzed with respect to performance gain. We intend to apply the model and overall parallelization technique presented here to solid tumors of specific affiliation such as prostate, breast, or colon. Our final objective is to set up a multiparadigm model capable of modelling angiogenesis, or the growth inhibition induced by chemotaxis, as well as the effect of therapies based on the presence of cytotoxic/cytostatic drugs.

Keywords: cellular automaton, tumor growth model, simulation, multicore and manycore programming, parallel programming, high performance computing, speed up

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Authors: Adil Rasheed, Mandar Tabib

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The paper describes the ability of a high-resolution Computational Fluid Dynamics model to predict terrain-induced turbulence and wind shear close to the ground. Various sensitivity studies to choose the optimal simulation setup for modeling the flow characteristics in a complex terrain are presented. The capabilities of the model are demonstrated by applying it to the Sandnessjøen Airport, Stokka in Norway, an airport that is located in a mountainous area. The model is able to forecast turbulence in real time and trigger an alert when atmospheric conditions might result in high wind shear and turbulence.

Keywords: aviation safety, terrain-induced turbulence, atmospheric flow, alert system

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Authors: Changsoo Chon, Sangkuy Han, Donghyun Seo, Jihyung Park, Bokku Kang, Hansung Kim, Keyoungjin Chun, Cheolwoong Ko

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The purpose of the study is to develop a finite element model based on 3D bone structural images of Micro-CT and to analyze the stress distribution for the osteoporosis mouse femora. In this study, results of finite element analysis show that the early osteoporosis of mouse model decreased a bone density in trabecular region; however, the bone density in cortical region increased.

Keywords: micro-CT, finite element analysis, osteoporosis, bone strength

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Authors: Rahma Souli-Jbali, Minyar Sassi Hidri, Rahma Ben Ayed

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Grid of computing nodes has emerged as a representative means of connecting distributed computers or resources scattered all over the world for the purpose of computing and distributed storage. Since fault tolerance becomes complex due to the availability of resources in decentralized grid environment, it can be used in connection with replication in data grids. The objective of our work is to present fault tolerance in data grids with data replication-driven model based on clustering. The performance of the protocol is evaluated with Omnet++ simulator. The computational results show the efficiency of our protocol in terms of recovery time and the number of process in rollbacks.

Keywords: data grids, fault tolerance, clustering, chandy-lamport

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Authors: Boris Melnikov, Ye Zhang, Dmitrii Chaikovskii

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This study explores the pseudo-geometric version of the extensively researched Traveling Salesman Problem (TSP), proposing a novel generalization of existing algorithms which are traditionally confined to the geometric version. By adapting the "onion husk" method and introducing auxiliary algorithms, this research fills a notable gap in the existing literature. Through computational experiments using randomly generated data, several metrics were analyzed to validate the proposed approach's efficacy. Preliminary results align with expected outcomes, indicating a promising advancement in TSP solutions.

Keywords: optimization problems, traveling salesman problem, heuristic algorithms, “onion husk” algorithm, pseudo-geometric version

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Authors: L. Achab, F. Iachachene

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In microvessels, red blood cells (RBCs) exhibit a tendency to migrate towards the vessel center, establishing a core-annular flow pattern. The core region, marked by a high concentration of RBCs, is governed by significantly non-Newtonian viscosity. Conversely, the annular layer, composed of cell-free plasma, is characterized by Newtonian low viscosity. This property enables the plasma layer to act as a lubricant for the vessel walls, efficiently reducing resistance to the movement of blood cells. In this study, we investigate the factors influencing blood flow in microvessels and the thickness of the annular plasma layer using a non-miscible fluids approach in a 2D axisymmetric geometry. The governing equations of an incompressible unsteady flow are solved numerically through the Volume of Fluid (VOF) method to track the interface between the two immiscible fluids. To model blood viscosity in the core region, we adopt the Quemada constitutive law which is accurately captures the shear-thinning blood rheology over a wide range of shear rates. Our results are then compared to an established theoretical approach under identical flow conditions, particularly concerning the radial velocity profile and the thickness of the annular plasma layer. The simulation findings for low Reynolds numbers, demonstrate a notable agreement with the theoretical solution, emphasizing the pivotal role of blood’s rheological properties in the core region in determining the thickness of the annular plasma layer.

Keywords: core-annular flows, microvessels, Quemada model, plasma layer thickness, volume of fluid method

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Authors: Aymen Arfaoui, Abdelkader Soumaya, Ali Kadri, Noureddine Ben Ayed

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The Tunisian dorsal backland is located on the Eastern Atlas side of the Maghrebides (North Africa). The analysis of collected field data in the Rouas and Ruissate mountains area allowed us to develop new interpretations for its structural framework. Our kinematic analysis of fault-slip data reveals the presence of an extensional tectonic regime with NE-SW Shmin, characterizing the Mesozoic times. In addition, geophysical data shows that the synsedimentary normal faulting is accompanied by thickness variations of sedimentary sequences and Triassic salt movements. Then, after the Eurasia-Africa plate’s convergence during the Eocene, compressive tectonic deformations affected and reactivated the inherited NW-SE and N-S trending normal faults as dextral strike-slip and reverse faults, respectively. This tectonic inversion, with compression to the transpressional tectonic regime and NW-SE SHmax, continued during the successive shortening phases of the upper Miocene and Quaternary. The geometry of the Rouas and Ruissate belt is expressed as a fault propagation fold, affecting Jurassic and Cretaceous deposits. The Triassic evaporates constitute the decollement levels, facilitating the detachment and deformation of the sedimentary cover. The backland of this thrust belt is defined by NNE-SSW trending imbrication features that are controlled by a basement N-S fault.

Keywords: Tunisian dorsal backland, fault slip data; synsedimentary faults, tectonic inversion, decollement level, fault propagation fold

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Authors: Muhammad Umair, Yuri Nikolaev, Denis Artemov, Ighor Uzhinsky

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A flexible manufacturing system is an integral part of a smart factory of industry 4.0 in which every machine is interconnected and works autonomously. Robots are in the process of replacing humans in every industrial sector. As the cyber-physical-system (CPS) and artificial intelligence (AI) are advancing, the manufacturing industry is getting more dependent on computers than human brains. This modernization has boosted the production with high quality and accuracy and shifted from classic production to smart manufacturing systems. However, material handling for such automated productions is a challenge and needs to be addressed with the best possible solution. Conventional clamping systems are designed for manual work and not suitable for highly automated production systems. Researchers and engineers are trying to find the most economical solution for loading/unloading and transportation workpieces from a warehouse to a machine shop for machining operations and back to the warehouse without human involvement. This work aims to propose an advanced multi-shape tooling solution for highly automated manufacturing systems. The currently obtained result shows that it could function well with automated guided vehicles (AGVs) and modern conveyor belts. The proposed solution is following requirements to be automation-friendly, universal for different part geometry and production operations. We used a bottom-up approach in this work, starting with studying different case scenarios and their limitations and finishing with the general solution.

Keywords: artificial intelligence, cyber physics system, Industry 4.0, material handling, smart factory, flexible manufacturing system

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Authors: Tarek S. Duzan, Fisal Ben Ammer, Mohamed Sula

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In some places within Sirt Basin-Libya, it has been noticed that seismic data below pre-upper cretaceous unconformity (PUK) is hopeless to resolve the large-scale structural features and is unable to fully determine reservoir delineation. Seismic artifacts (multiples) are observed in the reservoir zone (Nubian Formation) below PUK, which complicate the process of seismic interpretation. The nature of the unconformity and the structures below are still ambiguous and not fully understood which generates a significant gap in characterizing the geometry of the reservoir, the uncertainty accompanied with lack of reliable seismic data creates difficulties in building a robust geological model. High resolution dipmeter is highly useful in steeply dipping zones. This paper uses FMl and OBMl borehole images (dipmeter) to analyze the structures below the PUK unconformity from two wells drilled recently in the North Gialo field (a mature reservoir). In addition, borehole images introduce new evidences that the PUK unconformity is angular and the bedding planes within the Nubian formation (below PUK) are significantly titled. Structural dips extracted from high resolution borehole images are used to construct a new geological model by the utilization of latest software technology. Therefore, it is important to use the advance well logs technology such as FMI-HD for any future drilling and up-date the existing model in order to minimize the structural uncertainty.

Keywords: FMI (formation micro imager), OBMI (oil base mud imager), UBI (ultra sonic borehole imager), nub sandstone reservoir in North gialo

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Authors: Somveer Singh, Vineet Kumar Singh

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This work contributes a numerical method based on Legendre wavelet approximation for the treatment of partial integro-differential equation (PIDE). Operational matrices of Legendre wavelets reduce the solution of PIDE into the system of algebraic equations. Some useful results concerning the computational order of convergence and error estimates associated to the suggested scheme are presented. Illustrative examples are provided to show the effectiveness and accuracy of proposed numerical method.

Keywords: legendre wavelets, operational matrices, partial integro-differential equation, viscoelasticity

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Authors: Vadim Kulikov

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The classical Stroop effect is the phenomenon that it takes more time to name the ink color of a printed word if the word denotes a conflicting color than if it denotes the same color. Over the last 80 years, there have been many variations of the experiment revealing various mechanisms behind semantic, attentional, behavioral and perceptual processing. The Stroop task is known to exhibit asymmetry. Reading the words out loud is hardly dependent on the ink color, but naming the ink color is significantly influenced by the incongruent words. This asymmetry is reversed, if instead of naming the color, one has to point at a corresponding color patch. Another debated aspects are the notions of automaticity and how much of the effect is due to semantic and how much due to response stage interference. Is automaticity a continuous or an all-or-none phenomenon? There are many models and theories in the literature tackling these questions which will be discussed in the presentation. None of them, however, seems to capture all the findings at once. A computational model is proposed which is based on the philosophical idea developed by the author that the mind operates as a collection of different information processing modalities such as different sensory and descriptive modalities, which produce emergent phenomena through mutual interaction and coherence. This is the framework theory where ‘framework’ attempts to generalize the concepts of modality, perspective and ‘point of view’. The architecture of this computational model consists of blocks of neurons, each block corresponding to one framework. In the simplest case there are four: visual color processing, text reading, speech production and attention selection modalities. In experiments where button pressing or pointing is required, a corresponding block is added. In the beginning, the weights of the neural connections are mostly set to zero. The network is trained using Hebbian learning to establish connections (corresponding to ‘coherence’ in framework theory) between these different modalities. The amount of data fed into the network is supposed to mimic the amount of practice a human encounters, in particular it is assumed that converting written text into spoken words is a more practiced skill than converting visually perceived colors to spoken color-names. After the training, the network performs the Stroop task. The RT’s are measured in a canonical way, as these are continuous time recurrent neural networks (CTRNN). The above-described aspects of the Stroop phenomenon along with many others are replicated. The model is similar to some existing connectionist models but as will be discussed in the presentation, has many advantages: it predicts more data, the architecture is simpler and biologically more plausible.

Keywords: connectionism, Hebbian learning, artificial neural networks, philosophy of mind, Stroop

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Authors: Manas Shah

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Black Scholes option pricing model is one of the most important concepts in modern world of computational finance. However, its practical use can be challenging as one of the input parameters must be estimated; implied volatility of the underlying security. The more precisely these values are estimated, the more accurate their corresponding estimates of theoretical option prices would be. Here, we present a novel model based on Cuckoo Search Optimization (CS) which finds more precise estimates of implied volatility than Particle Swarm Optimization (PSO) and Genetic Algorithm (GA).

Keywords: black scholes model, cuckoo search optimization, particle swarm optimization, genetic algorithm

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Authors: Z. Aziz, S. Terkhi, Y. Sefir, R. Djelti, S. Bentata

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The effect of a uniform electric field across multibarrier systems (InAs/InxGa1-xAs) is exhaustively explored by a computational model using exact airy function formalism and the transfer-matrix technique. In the case of biased DFHBSL structure a strong reduction in transmission properties was observed and the width of the miniband structure linearly decreases with the increase of the applied bias. This is due to the confinement of the states in the miniband structure, which becomes increasingly important (Wannier-Stark Effect).

Keywords: dimer fibonacci height barrier superlattices, singular extended state, exact airy function, transfer matrix formalism

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Authors: Kayode A. Olaniyi, Olabanji F. Omotoye, Adeola A. Ogunleye

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The skew detection and correction form an important part of digital document analysis. This is because uncompensated skew can deteriorate document features and can complicate further document image processing steps. Efficient text document analysis and digitization can rarely be achieved when a document is skewed even at a small angle. Once the documents have been digitized through the scanning system and binarization also achieved, document skew correction is required before further image analysis. Research efforts have been put in this area with algorithms developed to eliminate document skew. Skew angle correction algorithms can be compared based on performance criteria. Most important performance criteria are accuracy of skew angle detection, range of skew angle for detection, speed of processing the image, computational complexity and consequently memory space used. The standard Hough Transform has successfully been implemented for text documentation skew angle estimation application. However, the standard Hough Transform algorithm level of accuracy depends largely on how much fine the step size for the angle used. This consequently consumes more time and memory space for increase accuracy and, especially where number of pixels is considerable large. Whenever the Hough transform is used, there is always a tradeoff between accuracy and speed. So a more efficient solution is needed that optimizes space as well as time. In this paper, an improved Hough transform (HT) technique that optimizes space as well as time to robustly detect document skew is presented. The modified algorithm of Hough Transform presents solution to the contradiction between the memory space, running time and accuracy. Our algorithm starts with the first step of angle estimation accurate up to zero decimal place using the standard Hough Transform algorithm achieving minimal running time and space but lacks relative accuracy. Then to increase accuracy, suppose estimated angle found using the basic Hough algorithm is x degree, we then run again basic algorithm from range between ±x degrees with accuracy of one decimal place. Same process is iterated till level of desired accuracy is achieved. The procedure of our skew estimation and correction algorithm of text images is implemented using MATLAB. The memory space estimation and process time are also tabulated with skew angle assumption of within 00 and 450. The simulation results which is demonstrated in Matlab show the high performance of our algorithms with less computational time and memory space used in detecting document skew for a variety of documents with different levels of complexity.

Keywords: hough-transform, skew-detection, skew-angle, skew-correction, text-document

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Authors: Bita Mohajernia, R. J. Urbanic

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Mold making techniques have focused on meeting the customers’ functional and process requirements; however, today, molds are increasing in size and sophistication, and are difficult to manufacture, transport, and set up due to their size and mass. Presently, mold weight saving techniques focus on pockets to reduce the mass of the mold, but the overall size is still large, which introduces costs related to the stock material purchase, processing time for process planning, machining and validation, and excess waste materials. Reducing the overall size of the mold is desirable for many reasons, but the functional requirements, tool life, and durability cannot be compromised in the process. It is proposed to use Finite Element Analysis simulation tools to model the forces, and pressures to determine where the material can be removed. The potential results of this project will reduce manufacturing costs. In this study, a light weight structure is defined by an optimal distribution of material to carry external loads. The optimization objective of this research is to determine methods to provide the optimum layout for the mold structure. The topology optimization method is utilized to improve structural stiffness while decreasing the weight using the OptiStruct software. The optimized CAD model is compared with the primary geometry of the mold from the NX software. Results of optimization show an 8% weight reduction while the actual performance of the optimized structure, validated by physical testing, is similar to the original structure.

Keywords: finite element analysis, plastic injection molding, topology optimization, weight reduction

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Authors: L. Spitaleri, C. M. A. Gangemi, R. Purrello, G. Nicotra, G. Trusso Sfrazzetto, G. Casella, M. Casarin, A. Gulino

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Hybrid molecular–nanoparticle materials, obtained with a bottom-up approach, are suitable for the fabrication of functional nanostructures showing structural control and well-defined properties, i.e., optical, electronic or catalytic properties, in the perspective of applications in different fields of nanotechnology. Gold nanoparticles (Au NPs) exhibit important chemical, electronic and optical properties due to their size, shape and electronic structures. In fact, Au NPs containing no more than 30-40 atoms are only luminescent because they can be considered as large molecules with discrete energy levels, while nano-sized Au NPs only show the surface plasmon resonance. Hence, it appears that gold nanoparticles can alternatively be luminescent or plasmonic, and this represents a severe constraint for their use as an optical material. The aim of this work was the fabrication of nanoscale assembly of Au NPs covalently anchored to each other by means of novel bi-functional porphyrin molecules that work as bridges between different gold nanoparticles. This functional architecture shows a strong surface plasmon due to the Au nanoparticles and a strong luminescence signal coming from porphyrin molecules, thus, behaving like an artificial organized plasmonic and fluorescent network. The self-assembly geometry of this porphyrin on the Au NPs was studied by investigation of the conformational properties of the porphyrin derivative at the DFT level. The morphology, electronic structure and optical properties of the conjugated Au NPs – porphyrin system were investigated by TEM, XPS, UV–vis and Luminescence. The present nanostructures can be used for plasmon-enhanced fluorescence, photocatalysis, nonlinear optics, etc., under atmospheric conditions since our system is not reactive to air nor water and does not need to be stored in a vacuum or inert gas.

Keywords: gold nanoparticle, porphyrin, surface plasmon resonance, luminescence, nanostructures

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Authors: Christopher Giehl, Anja Allabar, Daniela Ehgartner

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Rotational rheometry is standard practice for the viscosity measurement of molten glass, neglecting the viscoelastic properties of this material, especially at temperatures approaching the glass transition. Oscillatory rheometry serves as a powerful toolbox for glass melt characterization beyond viscosity measurements. Heating and cooling rates and the time-dependent visco-elastic behavior influence the temperature where materials undergo the glass transition. This study presents quantitative thermo-mechanical visco-elasticity measurements on three samples in the Na-K-Al-Si-O system. The measurements were performed with a Furnace Rheometer System combined with an air-bearing DSR 502 measuring head (Anton Paar) and a Pt90Rh10 measuring geometry. Temperature ramps were conducted in rotation and oscillation, and the (complex) viscosity values were compared to calculated viscosity values based on sample composition. Furthermore, temperature ramps with different frequencies were conducted, also revealing the frequency-dependence of the shear loss modulus G’’ and the shear storage modulus G’. Here, lower oscillatory frequency results in lower glass transition temperature, as defined by the G’-G’’ crossover point. This contribution demonstrates that oscillatory rheometry serves as a powerful toolbox beyond viscosity measurements, as it considers the visco-elasticity of glass melts quantifying viscous and elastic moduli. Further, it offers a strong definition of Tg beyond the 10^12 Pas concept, which cannot be utilized with rotational viscometry data.

Keywords: frequency dependent glass transition, Na-K-Al-Si-O glass melts, oscillatory rheometry, visco-elasticity

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Authors: Ana Staneva, Vessela Stoimenova

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A parametric estimation of the MBP with Power Series offspring distribution family is considered in this paper. The MLE for the parameters is obtained in the case when the observable data are incomplete and consist only with the generation sizes of the family tree of MBP. The parameter estimation is calculated by using the Monte Carlo EM algorithm. The estimation for the posterior distribution and for the offspring distribution parameters are calculated by using the Bayesian approach and the Gibbs sampler. The article proposes various examples with bivariate branching processes together with computational results, simulation and an implementation using R.

Keywords: Bayesian, branching processes, EM algorithm, Gibbs sampler, Monte Carlo methods, statistical estimation

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Authors: Yuan Yan

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Interlayer interactions or hybridization in van der Waals (vdW) heterostructures of two-dimensional (2D) materials significantly influence their physical characteristics, including layer-dependent electronic and vibrational structures, magic-angle superconductivity, interlayer antiferromagnetism, and interlayer excitons. These interactions are sensitive to a set of interdependent and externally tunable parameters. To fully exploit the potential of these materials, it is crucial to understand the physical origins of interlayer interaction and hybridization. Traditional theories often attribute these interactions to the sharing of electrons via p orbital lone pairs or π electrons, based on the octet rule, which posits that p electrons are the primary occupants of the outermost atomic shells, except in hydrogen. However, our study challenges this prevailing belief. Through geometry-based analysis, we conducted a high-throughput screening of the Materials Project database and identified 1,623 layered materials. By examining the atomic structure and bonding characteristics of surface atoms, we demonstrate that s-orbital lone pairs can also drive interlayer interactions in two-dimensional materials. Using density functional theory, we further analyzed charge distribution and electronic localization. The crystal field and inert pair effect induce a Stark-like phenomenon, leading to energy level splitting and the formation of directional electron clouds. This allows these electrons to directly participate in the hybridization of interlayer wavefunctions without forming chemical bonds. it findings expand the understanding of interlayer interactions, revealing new mechanisms that govern these properties and providing a theoretical foundation for manipulating interlayer phenomena in 2D materials.

Keywords: interlayer interaction, nanomaterials, 2D materials, van der waals, heterostructures

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Authors: Christobel Gondwe, Yongtao Lu, Claudia Mazzà, Xinshan Li

Abstract:

Skeletal muscle plays an important role in the human body system and function by generating voluntary forces and facilitating body motion. However, The mechanical properties and behaviour of skeletal muscle are still not comprehensively known yet. As such, various robust engineering techniques have been applied to better elucidate the mechanical behaviour of skeletal muscle. It is considered that muscle mechanics are highly governed by the architecture of the fibre orientations. Therefore, the aim of this study was to investigate the effect of different fibre orientations on the mechanical behaviour of skeletal muscle.In this study, a continuum mechanics approach–finite element (FE) analysis was applied to the left bicep femoris long head to determine the contractile mechanism of the muscle using Hill’s three-element model. The geometry of the muscle was segmented from the magnetic resonance images. The muscle was modelled as a quasi-incompressible hyperelastic (Mooney-Rivlin) material. Two types of fibre orientations were implemented: one with the idealised fibre arrangement, i.e. parallel single-direction fibres going from the muscle origin to insertion sites, and the other with curved fibre arrangement which is aligned with the muscle shape.The second fibre arrangement was implemented through the finite element method; non-uniform rational B-spline (FEM-NURBs) technique by means of user material (UMAT) subroutines. The stress-strain behaviour of the muscle was investigated under idealised exercise conditions, and will be further analysed under physiological conditions. The results of the two different FE models have been outputted and qualitatively compared.

Keywords: FEM-NURBS, finite element analysis, Mooney-Rivlin hyperelastic, muscle architecture

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Authors: Renata De Toledo Cintra, Bruno Ramos, Douglas Gouvêa

Abstract:

There is a huge global concern due to the emission of greenhouse gases, consequent environmental problems, and the increase in the average temperature of the planet, caused mainly by fossil fuels, petroleum derivatives represent a big part. One of the main greenhouse gases, in terms of volume, is CO₂. Recovering a part of this product through chemical reactions that use sunlight as an energy source and even producing renewable fuel (such as ethane, methane, ethanol, among others) is a great opportunity. The process of artificial photosynthesis, through the conversion of CO₂ and H₂O into organic products and oxygen using a metallic oxide catalyst, and incidence of sunlight, is one of the promising solutions. Therefore, this research is of great relevance. To this reaction take place efficiently, an optimized reactor was developed through simulation and prior analysis so that the geometry of the internal channel is an efficient route and allows the reaction to happen, in a controlled and optimized way, in flow continuously and offering the least possible resistance. The design of this reactor prototype can be made in different materials, such as polymers, ceramics and metals, and made through different processes, such as additive manufacturing (3D printer), CNC, among others. To carry out the photocatalysis in the reactors, different types of catalysts will be used, such as ZnO deposited by spray pyrolysis in the lighting window, probably modified ZnO, TiO₂ and modified TiO₂, among others, aiming to increase the production of organic molecules, with the lowest possible energy.

Keywords: artificial photosynthesis, CO₂ reduction, photocatalysis, photoreactor design, 3D printed reactors, solar fuels

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Authors: Khaled Bahgat

Abstract:

In the present work, the characterization of 4-Amino-3-phenyl-1H-1,2,4-triazole-5(4H)-thione (APTT) molecule was carried out by quantum chemical method and vibrational spectral techniques. The FT-IR (4000–400 cm_1) and FT-Raman (4000–100 cm_1) spectra of APTT were recorded in solid phase. The UV–Vis absorption spectrum of the APTT was recorded in the range of 200–400 nm. The molecular geometry, harmonic vibrational frequencies and bonding features of APTT in the ground state have been calculated by HF and DFT methods using 6-311++G(d,p) basis set. The complete vibrational frequency assignments were made by normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology (SQMF). The molecular stability and bond strength were investigated by applying the natural bond orbital analysis (NBO) and natural localized molecular orbital (NLMO) analysis. The electronic properties, such as excitation energies, absorption wavelength, HOMO and LUMO energies were performed by time depended DFT (TD-DFT) approach. The 1H and 13C nuclear magnetic resonance chemical shift of the molecule were calculated using the gauge-including atomic orbital (GIAO) method and compared with experimental results. Finally, the calculation results were analyzed to simulate infrared, FT-Raman and UV spectra of the title compound which shows better agreement with observed spectra.

Keywords: 4-amino-3-phenyl-1H-1, 2, 4-triazole-5(4H)-thione, vibrational assignments, normal coordinate analysis, quantum mechanical calculations

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Authors: Tawanda Mushiri, Charles Mbohwa

Abstract:

When an external load is applied to one of its ends, a pipe’s bends cross section tends to deform significantly both in and out of its end plane. This shell type behaviour characteristic of pipe bends and mainly due to their curves geometry accounts for their greater flexibility. This added flexibility is also accompanied by stressed and strains that are much higher than those present in a straight pipe. The primary goal of this research is to study the elastic-plastic behaviour of pipe bends under out of plane moment loading. It is also required to study the effects of changing the value of the pipe bend factor and the value of the internal pressure on that behaviour and to determine the value of the limit moments in each case. The results of these analyses are presented in the form of load deflection plots for each load case belonging to each model. From the load deflection curves, the limit moments of each case are obtained. The limit loads are then compared to those computed using some of the analytical and empirical equation available in the literature. The effects of modelling parameters are also studied. The results obtained from small displacement and large displacement analyses are compared and the effects of using a strain hardened material model are also investigated. To better understand the behaviour of pipe elbows under out of plane bending and internal pressure, it was deemed important to know how the cross section deforms and to study the distribution of stresses that cause it to deform in a particular manner. An elbow with pipe bend factor h=0.1 to h=1 is considered and the results of the detailed analysis are thereof examined.

Keywords: elasto-plastic, finite element analysis, pipe bends, simulation

Procedia PDF Downloads 325