Search results for: numerical modeling

Authors: E. Keramaris, V. Kanakoudis

Abstract:

In this study the water flow in an open channel over a sharp-crested weir is investigated experimentally. For this reason a series of laboratory experiments were performed in an open channel with a sharp-crested weir. The maximum head expected over the weir, the total upstream water height and the downstream water height of the impact in the constant bed of the open channel were measured. The discharge was measured using a tank put right after the open channel. In addition, the discharge and the upstream velocity were also calculated using already known equations. The main finding is that the relative error percentage for the majority of the experimental measurements is ± 4%, meaning that the calculation of the discharge with a sharp-crested weir gives very good results compared to the numerical results from known equations.

Keywords: sharp-crested weir, weir height, flow measurement, open channel flow

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Authors: Zabihullah Mahdi, Khwaja Naweed Seddiqi

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Afghanistan is located in a tectonically complex and dynamic area, surrounded by rocks that originated on the mother continent of Gondwanaland. The northern Afghanistan basin, which runs along the country's northern border, has the potential for petroleum generation and accumulation. The Amu Darya basin has the largest petroleum potential in the region. Sedimentation occurred in the Amu Darya basin from the Jurassic to the Eocene epochs. Kashkari oil field is located in northern Afghanistan's Amu Darya basin. The field structure consists of a narrow northeast-southwest (NE-SW) anticline with two structural highs, the northwest limb being mild and the southeast limb being steep. The first oil production well in the Kashkari oil field was drilled in 1976, and a total of ten wells were drilled in the area between 1976 and 1979. The amount of original oil in place (OOIP) in the Kashkari oil field, based on the results of surveys and calculations conducted by research institutions, is estimated to be around 140 MMbbls. The objective of this study is to increase recoverable oil reserves in the Kashkari oil field through the implementation of low-salinity water flooding (LSWF) enhanced oil recovery (EOR) technique. The LSWF involved conducting a core flooding laboratory test consisting of four sequential steps with varying salinities. The test commenced with the use of formation water (FW) as the initial salinity, which was subsequently reduced to a salinity level of 0.1%. Afterward, the numerical simulation model of core scale oil recovery by LSWF was designed by Computer Modelling Group’s General Equation Modeler (CMG-GEM) software to evaluate the applicability of the technology to the field scale. Next, the Kahskari oil field simulation model was designed, and the LSWF method was applied to it. To obtain reasonable results, laboratory settings (temperature, pressure, rock, and oil characteristics) are designed as far as possible based on the condition of the Kashkari oil field, and several injection and production patterns are investigated. The relative permeability of oil and water in this study was obtained using Corey’s equation. In the Kashkari oilfield simulation model, three models: 1. Base model (with no water injection), 2. FW injection model, and 3. The LSW injection model was considered for the evaluation of the LSWF effect on oil recovery. Based on the results of the LSWF laboratory experiment and computer simulation analysis, the oil recovery increased rapidly after the FW was injected into the core. Subsequently, by injecting 1% salinity water, a gradual increase of 4% oil can be observed. About 6.4% of the field is produced by the application of the LSWF technique. The results of LSWF (salinity 0.1%) on the Kashkari oil field suggest that this technology can be a successful method for developing Kashkari oil production.

Keywords: low-salinity water flooding, immiscible displacement, Kashkari oil field, two-phase flow, numerical reservoir simulation model

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Authors: Keunhong Chae, Seokho Yoon

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In this paper, frequency offset (FO) estimation schemes robust to the non-Gaussian noise environments are proposed for orthogonal frequency division multiplexing (OFDM) systems. First, a maximum-likelihood (ML) estimation scheme in non-Gaussian noise environments is proposed, and then, the complexity of the ML estimation scheme is reduced by employing a reduced set of candidate values. In numerical results, it is demonstrated that the proposed schemes provide a significant performance improvement over the conventional estimation scheme in non-Gaussian noise environments while maintaining the performance similar to the estimation performance in Gaussian noise environments.

Keywords: frequency offset estimation, maximum-likelihood, non-Gaussian noise environment, OFDM, training symbol

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Authors: Sedrak Vardanyan

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The investigation of the vibrational character of magnetic cylindrical shells placed in an axial magnetic field has important practical applications. In this work, we study the vibrational behaviour of such a cylindrical shell by making use of the so-called exact space treatment, which does not assume any hypothesis. We discuss the effects of several practically important boundary conditions on the vibrations of the described setup. We find that, for some cases of boundary conditions, e.g. clamped, simply supported or peripherally earthed, as well as for some values of the wave numbers, the vibrational frequencies of the shell are approximately zero. The theoretical and numerical exploration of this fact confirms that the vibrations are absent or attenuate very rapidly. For all the considered cases, the imaginary part of the frequencies is negative, which implies stability for the vibrational process.

Keywords: bending vibrational frequencies, exact space treatment, free vibrations, magnetic cylindrical shells

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Authors: Dezhi Li, Peng Cui, Bo Zhang, Tengyuan Chang

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In order to solve the housing problem for the low-income families, the construction of affordable housing is booming in China. However, due to various reasons, the service facilities and systems in the indemnificatory residential community meet many problems. This article established a Satisfaction Evaluation System of the Fundamental Public Services for Large-scale Indemnificatory Residential Community based on the national standards and local criteria and developed evaluation methods and processes. At last, in the case of Huagang project in Nanjing, the satisfaction of basic public service is calculated according to a survey of local residents.

Keywords: indemnificatory residential community, public services, satisfaction evaluation, structural equation modeling

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Authors: Galal Elkobrosy, Amr M. Abdelrazek, Bassuny M. Elsouhily, Mohamed E. Khidr

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Crank shaft length, connecting rod length, crank angle, engine rpm, cylinder bore, mass of piston and compression ratio are the inputs that can control the performance of the slider crank mechanism and then its efficiency. Several combinations of these seven inputs are used and compared. The throughput engine torque predicted by the simulation is analyzed through two different regression models, with and without interaction terms, developed according to multi-linear regression using LU decomposition to solve system of algebraic equations. These models are validated. A regression model in seven inputs including their interaction terms lowered the polynomial degree from 3^rd degree to 1^st degree and suggested valid predictions and stable explanations.

Keywords: design of experiments, regression analysis, SI engine, statistical modeling

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Authors: M. Guemmadi, A. Ouibrahim

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This numerical investigation aims to evaluate how a viscoelastic lubricant described by a generalized Maxwell model, affects the pressure distribution, the load capacity and thermal effect in a journal bearing lubrication. We use for the purpose the CFD package software completed by adapted user define functions (UDFs) to solve the coupled equations of momentum, of energy and of the viscoelastic model (generalized Maxwell model). Two parameters, viscosity and relaxation time are involved to show how viscoelasticity substantially affect the pressure distribution, the load capacity and the thermal transfer by comparison to Newtonian lubricant. These results were also compared with the available published results.

Keywords: journal bearing, lubrication, Maxwell model, viscoelastic fluids, computational modelling, load capacity

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Authors: Feng Guo

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Human brain organoids, 3D brain tissue cultures derived from human pluripotent stem cells, hold promising potential in modeling neuroinflammation for a variety of neurological diseases. However, challenges remain in generating standardized human brain organoids that can recapitulate key physiological features of a human brain. Here, this study presents a series of organoids-on-a-chip systems to generate better human brain organoids and model neuroinflammation. By employing 3D printing and microfluidic 3D cell culture technologies, the study’s systems enable the reliable, scalable, and reproducible generation of human brain organoids. Compared with conventional protocols, this study’s method increased neural progenitor proliferation and reduced heterogeneity of human brain organoids. As a proof-of-concept application, the study applied this method to model substance use disorders.

Keywords: human brain organoids, microfluidics, organ-on-a-chip, neuroinflammation

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Authors: Huawei Ma, Wencai Du, Shengbin Liang

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Smart Home Healthcare technologies for the elderly represent a transformative paradigm that leverages emerging technologies to provide the elderly’ health indicators and daily life monitoring, emergency calls, environmental monitoring, behavior perception, and other services to ensure the health and safety of the elderly who are aging in their own home. However, the excessive complexity in the main adopted framework has affected the acceptance and adoption of the elderly. Therefore, this paper proposes a lightweight synergy architecture of IoT data and service for elderly home smart health environment. It includes the modeling of IoT applications and their workflows, data interoperability, interaction, and storage paradigms to meet the growing needs of older people so that they can lead an active, fulfilling, and quality life.

Keywords: smart home healthcare, IoT, independent living, lightweight framework

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Authors: Quy Dang Nguyen, Reza Nakhaie Jazar

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The paper investigates vibration dynamics of tire-road separation for a quarter-car model; this separation model is developed to be close to the real situation considering the tire is able to separate from the ground plane. A set of piecewise linear mathematical models is developed and matches the in-contact and no-contact states to be considered as mother models for further investigations. The bound dynamics are numerically simulated in the time response and phase portraits. The separation analysis may determine which values of suspension parameters can delay and avoid the no-contact phenomenon, which results in improving ride comfort and eliminating the potentially dangerous oscillation. Finally, model verification is carried out in the MSC-ADAMS environment.

Keywords: quarter-car vibrations, tire-road separation, separation analysis, separation dynamics, ride comfort, ADAMS validation

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Authors: Irina P. Starodubtseva, Aleksandr N. Pavlenko

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Quenching is a term generally accepted for the process of rapid cooling of a solid that is overheated above the thermodynamic limit of the liquid superheat. The main objective of many previous studies on quenching is to find a way to reduce the total time of the transient process. Computational experiments were performed to simulate quenching by a falling liquid nitrogen film of an extremely overheated vertical copper plate with a structured capillary-porous coating. The coating was produced by directed plasma spraying. Due to the complexities in physical pattern of quenching from chaotic processes to phase transition, the mechanism of heat transfer during quenching is still not sufficiently understood. To our best knowledge, no information exists on when and how the first stable liquid-solid contact occurs and how the local contact area begins to expand. Here we have more models and hypotheses than authentically established facts. The peculiarities of the quench front dynamics and heat transfer in the transient process are studied. The created numerical model determines the quench front velocity and the temperature fields in the heater, varying in space and time. The dynamic pattern of the running quench front obtained numerically satisfactorily correlates with the pattern observed in experiments. Capillary-porous coatings with straight and reverse orientation of crests are investigated. The results show that the cooling rate is influenced by thermal properties of the coating as well as the structure and geometry of the protrusions. The presence of capillary-porous coating significantly affects the dynamics of quenching and reduces the total quenching time more than threefold. This effect is due to the fact that the initialization of a quench front on a plate with a capillary-porous coating occurs at a temperature significantly higher than the thermodynamic limit of the liquid superheat, when a stable solid-liquid contact is thermodynamically impossible. Waves present on the liquid-vapor interface and protrusions on the complex micro-structured surface cause destabilization of the vapor film and the appearance of local liquid-solid micro-contacts even though the average integral surface temperature is much higher than the liquid superheat limit. The reliability of the results is confirmed by direct comparison with experimental data on the quench front velocity, the quench front geometry, and the surface temperature change over time. Knowledge of the quench front velocity and total time of transition process is required for solving practically important problems of nuclear reactors safety.

Keywords: capillary-porous coating, heat transfer, Leidenfrost phenomenon, numerical simulation, quenching

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Authors: Shazalina Mat Zin, Ahmad Abd. Majid, Ahmad Izani Md. Ismail, Muhammad Abbas

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The generalized wave equation models various problems in sciences and engineering. In this paper, a new three-time level implicit approach based on cubic trigonometric B-spline for the approximate solution of wave equation is developed. The usual finite difference approach is used to discretize the time derivative while cubic trigonometric B-spline is applied as an interpolating function in the space dimension. Von Neumann stability analysis is used to analyze the proposed method. Two problems are discussed to exhibit the feasibility and capability of the method. The absolute errors and maximum error are computed to assess the performance of the proposed method. The results were found to be in good agreement with known solutions and with existing schemes in literature.

Keywords: collocation method, cubic trigonometric B-spline, finite difference, wave equation

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Authors: Qiong Rao, Xiongqi Peng

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In this work, multi-walled carbon nanotubes (MWCNTs) and graphene nanoplates (GNPs) were dispersed into epoxy adhesive to investigate their synergy effects on the shear properties, mode I and mode II fracture toughness of unidirectional composite bonded joints. Testing results showed that the incorporation of MWCNTs and GNPs significantly improved the shear strength, the mode I and mode II fracture toughness by 36.6%, 45% and 286%, respectively. In addition, the fracture surfaces of the bonding area as well as the toughening mechanism of nanofillers were analyzed. Finally, a nonlinear cohesive/friction coupled model for delamination analysis of adhesive layer under shear and normal compression loadings was proposed and implemented in ABAQUS/Explicit via user subroutine VUMAT.

Keywords: nanofillers, adhesive joints, fracture toughness, cohesive zone model

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Authors: Prof. Ragea Alqahtani

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The purpose of the study was to measure the effectiveness of the Goldstein’s social skill streaming model based on the special and general pre-service teachers’ knowledge about controlling their emotions in conflict situations. A review of previous pieces of literature guided the design and measurement of the effectiveness of the approach to the control of emotions. The teachers were assessed using the coping strategy, adult anger, and Goldstein’s skill streaming inventories. Lastly, the paper provides various recommendations on the sensitization of the Goldstein’s Social Skill streaming model to both the special and pre-service teachers to promote their knowledge about controlling emotions in conflicts.

Keywords: emotional control, goldstein social skillstreaming model, modeling technique, self-as-a-model, self-efficacy, self-regulation

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Authors: Majdi M. Alomari, Nafesah I. Alshdaifat, Mohammad S. Widyan

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Different countries have introduced different schemes and policies to counter global warming. The rationale behind the proposed policies and the potential barriers to successful implementation of the policies adopted by the countries were analyzed and estimated based on different models. It is argued that these models enhance the transparency and provide a better understanding to the policy makers. However, these models are underpinned with several structural and baseline assumptions. These assumptions, modeling features and future prediction of emission reductions and other implication such as cost and benefits of a transition to a low-carbon economy and its economy wide impacts were discussed. On the other hand, there are potential barriers in the form political, financial, and cultural and many others that pose a threat to the mitigation options.

Keywords: energy models, environmental policy instruments, mitigating CO2 emission, economic wide impact

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Authors: Sukryool Kang, James McConnaughey, Robin Doroshow, Raj Shekhar

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Still’s murmur, a vibratory heart murmur, is the most common normal innocent murmur of childhood. Many children with this murmur are unnecessarily referred for cardiology consultation and testing, which exacts a high cost financially and emotionally on the patients and their parents. Pediatricians to date are not successful at distinguishing Still’s murmur from murmurs of true heart disease. In this paper, we present a new algorithmic approach to distinguish Still’s murmur from pathological murmurs in children. We propose two distinct features, spectral width and signal power, which describe the sharpness of the spectrum and the signal intensity of the murmur, respectively. Seventy pediatric heart sound recordings of 41 Still’s and 29 pathological murmurs were used to develop and evaluate our algorithm that achieved a true positive rate of 97% and false positive rate of 0%. This approach would meet clinical standards in recognizing Still’s murmur.

Keywords: AR modeling, auscultation, heart murmurs, Still's murmur

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Authors: Agata Matuszewska, Małgorzata Syczewska

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The movement of the upper limbs contributes significantly to balance control while walking in humans. However, the impact of different arm swing modes on gait stability is yet to be determined. This work intends to establish numerical parameters for assessing the arm swing. Nineteen people, comprising fifteen young, healthy individuals, two middle-aged individuals, and two individuals with dysfunctions, were analyzed using the movement analysis system. Proposed parameters such as ASᵢₐ (reflecting the arm swing amplitude) and Pearson’s correlation coefficient between the right and left upper limbs can be used to classify the type of movement task each participant performs. The results indicate that the ASᵢₐ parameter could potentially detect any abnormalities in upper limb functions, which may be due to musculoskeletal disorders or other malfunctions.

Keywords: arm swing, human balance, interlimb coordination, motion analysis system

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Authors: Yasser F. Hassan

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The reduction or removal of noise in a color image is an essential part of image processing, whether the final information is used for human perception or for an automatic inspection and analysis. This paper describes the modeling system based on the rough neural network model to adaptive cellular automata for various image processing tasks and noise remover. In this paper, we consider the problem of object processing in colored image using rough neural networks to help deriving the rules which will be used in cellular automata for noise image. The proposed method is compared with some classical and recent methods. The results demonstrate that the new model is capable of being trained to perform many different tasks, and that the quality of these results is comparable or better than established specialized algorithms.

Keywords: rough sets, rough neural networks, cellular automata, image processing

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Authors: Aigul Manapova

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We consider an optimal control problem in the higher coefficient of nonlinear equations with a divergent elliptic operator and unbounded nonlinearity, and the Dirichlet boundary condition. The conditions imposed on the coefficients of the state equation are assumed to hold only in a small neighborhood of the exact solution to the original problem. This assumption suggests that the state equation involves nonlinearities of unlimited growth and considerably expands the class of admissible functions as solutions of the state equation. We obtain formulas for the first partial derivatives of the objective functional with respect to the control functions. To calculate the gradients the numerical solutions of the state and adjoint problems are used. We also prove that the gradient of the cost function is Lipchitz continuous.

Keywords: cost functional, differentiability, divergent elliptic operator, optimal control, unbounded nonlinearity

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Authors: Hefzollah Mohammadian, Mohammad Bagher Heidari

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This paper deals with the technical and economic effects of various parameters on the performance of heat recovery system on gas complex turbo generator. Given the importance of this issue, that is the main goal of economic efficiency and reduces costs; this project has been implemented similar plans in which the target is the implementation of specific patterns. The project will also help us in the process of gas refineries and the actual efficiency of the process after adding a system to analyze the turbine and predict potential problems and fix them and take appropriate measures according to the results of simulation analysis and results of the process gain. The results of modeling and the effect of different parameters on this line, have been done using Thermo Flow.

Keywords: turbo compressor, turbo generator, heat recovery boiler, gas turbines

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Authors: Ould Bouamama, M. Bressel, D. Hissel, M. Hilairet

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Fuel cell (FC) is one of the best alternatives of fossil energy. Recently, the research community of fuel cell has shown a considerable interest for diagnosis in view to ensure safety, security, and availability when faults occur in the process. The problematic for model based FC diagnosis consists in that the model is complex because of coupling of several kind of energies and the numerical values of parameters are not always known or are uncertain. The present paper deals with use of one tool: the Linear Fractional Transformation bond graph tool not only for uncertain modelling but also for monitorability (ability to detect and isolate faults) analysis and formal generation of robust fault indicators with respect to parameter uncertainties.The developed theory applied to a nonlinear FC system has proved its efficiency.

Keywords: bond graph, fuel cell, fault detection and isolation (FDI), robust diagnosis, structural analysis

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Authors: Srestha Chaturabul, Wanchalerm Srirachat, Thanaporn Wannachod, Prakorn Ramakul, Ura Pancharoen, Soorathep Kheawhom

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The separation of mercury(II) from petroleum-produced water from the Gulf of Thailand was carried out using a hollow fiber supported liquid membrane system (HFSLM). Optimum parameters for feed pretreatment were 0.2 M HCl, 4% (v/v) Aliquat 336 for extractant and 0.1 M thiourea for stripping solution. The best percentage obtained for extraction was 99.73% and for recovery 90.11%, respectively. The overall separation efficiency noted was 94.92% taking account of both extraction and recovery prospects. The model for this separation developed along a combined flux principle i.e. convection–diffusion–kinetic. The results showed excellent agreement with theoretical data at an average standard deviation of 1.5% and 1.8%, respectively.

Keywords: separation, mercury(ii), petroleum produced water, hollow fiber, liquid membrane

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Authors: Daniel Icaza, Federico Córdova, Chiristian Castro, Fernando Icaza, Juan Portoviejo

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In this article, the mathematical model is presented, and simulations were carried out using specialized software such as MATLAB before the construction of a 900-W wind turbine. The present study was conducted with the intention of taking advantage of the rotation of the blades of the wind generator after going through a process of amplification of speed by means of a system of gears to finally mechanically couple two electric generators of similar characteristics. This coupling allows generating a maximum voltage of 6 V in DC for each generator and putting in series the 12 V DC is achieved, which is later stored in batteries and used when the user requires it. Laboratory tests were made to verify the level of power generation produced based on the wind speed at the entrance of the blades.

Keywords: smart grids, wind turbine, modeling, renewable energy, robust control

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Authors: Kotaro Miura, Makoto Sakamoto, Yuji Tanabe

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We focus on internal stress and displacement of an elastic axisymmetric contact problem for indentation of a layer-substrate body. An elastic layer is assumed to be perfectly bonded to an elastic semi-infinite substrate. The elastic layer is smoothly indented with a flat-ended cylindrical indenter. The analytical and exact solutions were obtained by solving an infinite system of simultaneous equations using the method to express a normal contact stress at the upper surface of the elastic layer as an appropriate series. This paper presented the numerical results of internal stress and displacement distributions for hard-coating system with constant values of Poisson’s ratio and the thickness of elastic layer.

Keywords: indentation, contact problem, stress distribution, coating materials, layer-substrate body

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Authors: Muhammad Khalil, Nader Abuelfoutouh, Gasser Abdelal, Adrian Murphy

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Nowadays, the direct effects of lightning to aircrafts are of great importance because of the massive use of composite materials. In comparison with metallic materials, composites present several weaknesses for lightning strike direct effects. Especially, their low electrical and thermal conductivities lead to severe lightning strike damage. The lightning strike direct effects are burning, heating, magnetic force, sparking and arcing. As the problem is complex, we investigated it gradually. A magnetohydrodynamics (MHD) model is developed to simulate the lightning strikes in order to estimate the damages on the composite materials. Then, a coupled thermal-electrical finite element analysis is used to study the interaction between the lightning arc and the composite laminate and to investigate the material degradation.

Keywords: composite structures, lightning multiphysics, magnetohydrodynamic (MHD), coupled thermal-electrical analysis, thermal plasmas.

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Authors: Abdelouahab Bouttout, Mohamed Amara

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The present paper examines the impact noise transmission through some floor building assemblies. The Acoubat software numerical simulation has been used to simulate the impact noise transmission through different floor configurations used in Algerian construction mode. The results are compared with the available measurements. We have developed two experimental methods, i) field method, and ii) laboratory method using Brüel and Kjær equipments. The results show that the different cases of floor configurations need some improvement to ensure the acoustic comfort in the receiving apartment. The recommended value of the impact sound level in the receiving room should not exceed 58 dB. The important results obtained in this paper can be used as platform to improve the Algerian building acoustic regulation aimed at the construction of the multi-storey residential building.

Keywords: impact noise, building acoustic, floor insulation, resilient material

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Authors: Abhishek Mangal, Kunal Tongaria, S. Mandal, Devendra Mohan

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Carbonation of reinforced concrete structures has emerged as one of the major challenges for Civil engineers across the world. With increasing emissions from various activities, carbon dioxide concentration in the atmosphere has been eve rising, enhancing its penetration in porous concrete, reaching steel bars and ultimately leading to premature failure. Several literatures have been published dealing with the various interdependent variables related to carbonation. However, with innumerable variability a generalization of these data proves to be a troublesome task. This paper looks into this carbonation anomaly in concrete structures caused by various external variables such as relative humidity, concentration of CO2, curing period and ambient temperature. Significant discussions and comparisons have been presented on the basis of various studies conducted with an aim to predict the depth of carbonation as a function of these multidimensional parameters using various numerical and statistical modelling techniques.

Keywords: carbonation, curing, exposure conditions, relative humidity

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Authors: Sergey Kuznetsov, Yuri Urman

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We present an approach to investigate non-linear dynamical effects occurring in the noncontact superconducting and diamagnetic suspensions, when levitated body has finite size. This approach is based on the calculation of interaction energy between spherical finite size superconducting or diamagnetic body with external magnetic field. Effects of small deviations from spherical shape may be also taken into account by introducing small corrections to the energy. This model allows investigating dynamical effects important for practical applications, such as nonlinear resonances, change of vibration plane, coupling of rotational and translational motions etc. We also show how the geometry of suspension affects various dynamical effects and how an inverse problem may be formulated to enforce or diminish various dynamical effects.

Keywords: levitation, non-linear dynamics, superconducting, diamagnetic stability

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Authors: Mohammed Farag, Mina Attari, S. Andrew Gadsden, Saeid R. Habibi

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Battery state of charge (SOC) estimation is an important parameter as it measures the total amount of electrical energy stored at a current time. The SOC percentage acts as a fuel gauge if it is compared with a conventional vehicle. Estimating the SOC is, therefore, essential for monitoring the amount of useful life remaining in the battery system. This paper looks at the implementation of three nonlinear estimation strategies for Li-Ion battery SOC estimation. One of the most common behavioral battery models is the one state hysteresis (OSH) model. The extended Kalman filter (EKF), the smooth variable structure filter (SVSF), and the time-varying smoothing boundary layer SVSF are applied on this model, and the results are compared.

Keywords: state of charge estimation, battery modeling, one-state hysteresis, filtering and estimation

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Authors: Marc Sader, Michiel Stock, Bernard De Baets

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Considering a large amount of adsorption data of adsorbate gases on adsorbent materials in literature, it is interesting to predict such adsorption data without experimentation. A quantitative structure-activity relationship (QSAR) is developed to correlate molecular characteristics of gases and existing knowledge of materials with their respective adsorption properties. The application of Random Forest, a machine learning method, on a set of adsorption isotherms at a wide range of partial pressures and concentrations is studied. The predicted adsorption isotherms are fitted to several adsorption equations to estimate the adsorption properties. To impute the adsorption properties of desired gases on desired materials, leave-one-out cross-validation is employed. Extensive experimental results for a range of settings are reported.

Keywords: adsorption, predictive modeling, QSAR, random forest

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