Search results for: finite element models

Authors: Ekin Ozer

Abstract:

Assessment of structural reliability is essential for efficient use of civil infrastructure which is subjected hazardous events. Dynamic analysis of finite element models is a commonly used tool to simulate structural behavior and estimate its performance accordingly. However, theoretical models purely based on preliminary assumptions and design drawings may deviate from the actual behavior of the structure. This study proposes up-to-date reliability estimation procedures which engages actual bridge vibration data modifying finite element models for finite element model updating and performing reliability estimation, accordingly. The proposed method utilizes vibration response measurements of bridge structures to identify modal parameters, then uses these parameters to calibrate finite element models which are originally based on design drawings. The proposed method does not only show that reliability estimation based on updated models differs from the original models, but also infer that non-updated models may overestimate the structural capacity.

Keywords: earthquake engineering, engineering vibrations, reliability estimation, structural health monitoring

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Authors: Izabela L. Ciesielska-Wrόbel

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This paper presents finite element models of the fingertip skin which have been created to simulate the contact of textile objects with the skin to gain a better understanding of the perception of textiles through the skin, so-called Hand of Textiles (HoT). Many objective and subjective techniques have been developed to analyze HoT, however none of them provide exact overall information concerning the sensation of textiles through the skin. As the human skin is a complex heterogeneous hyperelastic body composed of many particles, some simplifications had to be made at the stage of building the models. The same concerns models of woven structures, however their utilitarian value was maintained. The models reflect only friction between skin and woven textiles, deformation of the skin and fabrics when “touching” textiles and heat transfer from the surface of the skin into direction of textiles.

Keywords: fingertip skin models, finite element models, modelling of textiles, sensation of textiles through the skin

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Authors: Mustafa Tufekci, Caner Guven

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In Automotive Industry, sliding door systems that are also used as body closures, are safety members. Extreme product tests are realized to prevent failures in a design process, but these tests realized experimentally result in high costs. Finite element analysis is an effective tool used for the design process. These analyses are used before production of a prototype for validation of design according to customer requirement. In result of this, the substantial amount of time and cost is saved. Finite element model is created for geometries that are designed in 3D CAD programs. Different element types as bar, shell and solid, can be used for creating mesh model. The cheaper model can be created by the selection of element type, but combination of element type that was used in model, number and geometry of element and degrees of freedom affects the analysis result. Sliding door system is a good example which used these methods for this study. Structural analysis was realized for sliding door mechanism by using FE models. As well, physical tests that have same boundary conditions with FE models were realized. Comparison study for these element types, were done regarding test and analyses results then the optimum combination was achieved.

Keywords: finite element analysis, sliding door mechanism, element type, structural analysis

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Authors: Wiem Zaabi, Yemna Bensalem, Hafedh Trabelsi

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The paper presents a finite element (FE) based efficient analysis procedure for induction machine (IM). The FE formulation approaches are proposed to achieve this goal: the magnetostatic and the non-linear transient time stepped formulations. The study based on finite element models offers much more information on the phenomena characterizing the operation of electrical machines than the classical analytical models. This explains the increase of the interest for the finite element investigations in electrical machines. Based on finite element models, this paper studies the influence of the stator and the rotor faults on the behavior of the IM. In this work, a simple dynamic model for an IM with inter-turn winding fault and a broken bar fault is presented. This fault model is used to study the IM under various fault conditions and severity. The simulation results are conducted to validate the fault model for different levels of fault severity. The comparison of the results obtained by simulation tests allowed verifying the precision of the proposed FEM model. This paper presents a technical method based on Fast Fourier Transform (FFT) analysis of stator current and electromagnetic torque to detect the faults of broken rotor bar. The technique used and the obtained results show clearly the possibility of extracting signatures to detect and locate faults.

Keywords: Finite element Method (FEM), Induction motor (IM), short-circuit fault, broken rotor bar, Fast Fourier Transform (FFT) analysis

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Authors: Melusi Khumalo, Anastacia Dlamini

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In this paper, we consider a numerical solution for nonlinear Fredholm integral equations of the second kind. We work with uniform mesh and use the Lagrange polynomials together with the Galerkin finite element method, where the weight function is chosen in such a way that it takes the form of the approximate solution but with arbitrary coefficients. We implement the finite element method to the nonlinear Fredholm integral equations of the second kind. We consider the error analysis of the method. Furthermore, we look at a specific example to illustrate the implementation of the finite element method.

Keywords: finite element method, Galerkin approach, Fredholm integral equations, nonlinear integral equations

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Authors: R. K. Apalowo, D. Chronopoulos, V. Thierry

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A wave finite element (WFE) and finite element (FE) based computational method is presented by which the dispersion properties as well as the wave interaction coefficients for one-dimensional structural system can be predicted. The structural system is discretized as a system comprising a number of waveguides connected by a coupling joint. Uniform nodes are ensured at the interfaces of the coupling element with each waveguide. Then, equilibrium and continuity conditions are enforced at the interfaces. Wave propagation properties of each waveguide are calculated using the WFE method and the coupling element is modelled using the FE method. The scattering of waves through the coupling element, on which damage is modelled, is determined by coupling the FE and WFE models. Furthermore, the central aim is to evaluate the effect of pressurization on the wave dispersion and scattering characteristics of the prestressed structural system compared to that which is not prestressed. Numerical case studies are exhibited for two waveguides coupled through a coupling joint.

Keywords: Finite Element, Prestressed Structures, Wave Finite Element, Wave Propagation Properties, Wave Scattering Coefficients.

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Authors: Djamal Hamadi, Ashraf Ayoub, Ounis Abdelhafid, Chebili Rachid

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In this paper, a new computationally-efficient rectangular flat shell finite element named 'ACM_RSBEC' is presented. The formulated element is obtained by superposition of a new rectangular membrane element 'RSBEC' based on the strain approach and the well known plate bending element 'ACM'. This element can be used for the analysis of thin shell structures, no matter how the geometrical shape might be. Tests on standard problems have been examined. The convergence of the new formulated element is also compared to other types of quadrilateral shell elements. The presented shell element ‘ACM_RSBEC’ has been demonstrated to be effective and useful in analysing thin shell structures.

Keywords: finite element, flat shell element, strain based approach, static condensation

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Authors: Raquel Zydeck, Karina Azzolin, Luis Kosteski, Alisson Milani

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This work presents numerical models in plane deformations (2D), using the Discrete Element Method formedbybars (LDEM) andtheFiniteElementMethod (FEM), in structuralmasonrywallswith horizontal chasesof 20%, 30%, and 50% deep, located in the central part and 1/3 oftheupperpartofthewall, withcenteredandeccentricloading. Differentcombinationsofboundaryconditionsandinteractionsbetweenthemethodswerestudied.

Keywords: chases in structural masonry walls, discrete element method formed by bars, finite element method, numerical models, boundary condition

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Authors: Mahmoudi Noureddine, Bouregba Rachid

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In this paper the stress intensity factors of a slant-cracked plate of AISI 304 stainless steel, have been calculated using extended finite element method and finite element method (FEM) in ABAQUS software, the results were compared with theoretical values.

Keywords: stress intensity factors, extended finite element method, stainless steel, abaqus

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Authors: Momoh Omeiza Sheidu

Abstract:

Finite element method as a method of providing solutions to problems in computational bio mechanics provides a framework for modeling the function of tissues that integrates structurally from cell to organ system and functionally across the physiological processes that affect tissue mechanics or are regulated by mechanical forces. In this paper, we present an integrative finite element strategy for solution to problems in tissue bio mechanics as a case study.

Keywords: finite element, biomechanics, modeling, computational biomechanics

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Authors: Ali Osman Güney, Bahattin Kanber

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In this work, the effect of material type, diameter, orientation and closeness of fibers on the general performance of reinforced vulcanized rubbers are investigated using finite element method with experimental verification. Various fiber materials such as hemp, nylon, polyester are used for different fiber diameters, orientations and closeness. 3D finite element models are developed by considering bonded contact elements between fiber and rubber sheet interfaces. The fibers are assumed as linear elastic, while vulcanized rubber is considered as hyper-elastic. After an experimental verification of finite element results, the developed models are analyzed under prescribed displacement that causes tension. The normal stresses in fibers and shear stresses between fibers and rubber sheet are investigated in all models. Large deformation of reinforced rubber sheet also represented with various fiber conditions under incremental loading. A general assessment is achieved about best fiber properties of reinforced rubber sheets for tension-load conditions.

Keywords: reinforced vulcanized rubbers, fiber properties, out of plane loading, finite element method

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Authors: A. B. Bolkhir, A. Elshafie, T. K. Yousif

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This paper highlights the methods of error estimation in finite element analysis (FEA) results. It indicates that the modeling error could be eliminated by performing finite element analysis with successively finer meshes or by extrapolating response predictions from an orderly sequence of relatively low degree of freedom analysis results. In addition, the paper eliminates the round-off error by running the code at a higher precision. The paper provides application in finite element analysis results. It draws a conclusion based on results of application of methods of error estimation.

Keywords: finite element analysis (FEA), discretization error, round-off error, mesh refinement, richardson extrapolation, monotonic convergence

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Authors: Gustavo Rodrigues, Hans Weber, Larissa Driemeier

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The prevision of post-impact conditions and the behavior of the bodies during the impact have been object of several collision models. The formulation from Hertz’s theory is generally used dated from the 19^th century. These models consider the repulsive force as proportional to the deformation of the bodies under contact and may consider it proportional to the rate of deformation. The objective of the present work is to analyze the behavior of the bodies during impact using the Finite Element Method (FEM) with elastic and plastic material models. The main parameters to evaluate are, the contact force, the time of contact and the deformation of the bodies. An advantage of using the FEM approach is the possibility to apply a plastic deformation to the model according to the material definition: there will be used Johnson–Cook plasticity model whose parameters are obtained through empirical tests of real materials. This model allows analyzing the permanent deformation caused by impact, phenomenon observed in real world depending on the forces applied to the body. These results are compared between them and with the model-based Hertz theory.

Keywords: collision, impact models, finite element method, Hertz Theory

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Authors: M. Ömer Timurağaoğlu, Adem Doğangün, Ramazan Livaoğlu

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The evaluation of performance of infilled reinforced concrete (RC) frames has been a significant challenge for engineers. The strengthening of infill walls has been an important concern to enhance the behavior of RC infilled frames. The aim of this study is to investigate the behaviour of retrofitted infill walls of RC frames using finite element analysis. For this purpose, a one storey, one bay infilled and strengthened infilled RC frame which have the same geometry and material properties with the frames tested in laboratory are modelled using different analytical approaches. A fibrous material is used to strengthen infill walls and frame. As a consequence, the results of the finite element analysis were evaluated of whether these analytical approaches estimate the behavior or not. To model the infilled and strengthened infilled RC frames, a finite element program ABAQUS is used. Finally, data obtained from the nonlinear finite element analysis is compared with the experimental results.

Keywords: finite element analysis, infilled RC frames, infill wall, strengthening

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Authors: K. S. Chai, S. H. Chan

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In this paper, the earth retaining wall anchored by discrete deadman anchor to support excavations in sand is modelled and analysed by finite element analysis. A study is conducted to examine how deadman anchorage system helps in reducing the deflection of earth retaining wall. A simplified numerical model is suggested in order to reduce the simulation duration. A comparison between 3-D and 2-D finite element analyses is illustrated.

Keywords: finite element, earth retaining wall, deadman anchor, sand

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Authors: Ayan Chakraborty, BV. Rathish Kumar

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Off-late many models in viscoelasticity, signal processing or anomalous diffusion equations are formulated in fractional calculus. Tempered fractional calculus is the generalization of fractional calculus and in the last few years several important partial differential equations occurring in the different field of science have been reconsidered in this term like diffusion wave equations, Schr$\ddot{o}$dinger equation and so on. In the present paper, a time-dependent tempered fractional diffusion equation of order $\gamma \in (0,1)$ with forcing function is considered. Existence, uniqueness, stability, and regularity of the solution has been proved. Crank-Nicolson discretization is used in the time direction. B spline finite element approximation is implemented. Generally, B-splines basis are useful for representing the geometry of a finite element model, interfacing a finite element analysis program. By utilizing this technique a priori space-time estimate in finite element analysis has been derived and we proved that the convergent order is $\mathcal{O}(h²+T²)$ where $h$ is the space step size and $T$ is the time. A couple of numerical examples have been presented to confirm the accuracy of theoretical results. Finally, we conclude that the studied method is useful for solving tempered fractional diffusion equations.

Keywords: B-spline finite element, error estimates, Gronwall's lemma, stability, tempered fractional

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Authors: Emmanuel Chinagorom Nwadike, Joseph Tagbo Nwabanne, Matthew Ndubuisi Abonyi, Onyemazu Andrew Azaka

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This research focused on the modeling of the convective drying of aerial yam using finite element methods. The thermo-gravimetric analyzer was used to determine the thermal stability of the sample. An aerial yam sample of size 30 x 20 x 4 mm was cut with a mold designed for the purpose and dried in a convective dryer set at 4m/s fan speed and temperatures of 68.58 and 60.56°C. The volume shrinkage of the resultant dried sample was determined by immersing the sample in a toluene solution. The finite element analysis was done with PDE tools in Matlab 2015. Seven kinetic models were employed to model the drying process. The result obtained revealed three regions in the thermogravimetric analysis (TGA) profile of aerial yam. The maximum thermal degradation rates of the sample occurred at 432.7°C. The effective thermal diffusivity of the sample increased as the temperature increased from 60.56°C to 68.58°C. The finite element prediction of moisture content of aerial yam at an air temperature of 68.58°C and 60.56°C shows R² of 0.9663 and 0.9155, respectively. There was a good agreement between the finite element predicted moisture content and the measured moisture content, which is indicative of a highly reliable finite element model developed. The result also shows that the best kinetic model for the aerial yam under the given drying conditions was the Logarithmic model with a correlation coefficient of 0.9991.

Keywords: aerial yam, finite element, convective, effective, diffusivity

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Authors: R. K. Apalowo, D. Chronopoulos, V. Thierry

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There exist a wide range of failure modes in composite structures due to the increased usage of the structures especially in aerospace industry. Moreover, temperature dependent wave response of composite and layered structures have been continuously studied, though still limited, in the last decade mainly due to the broad operating temperature range of aerospace structures. A wave finite element (WFE) and finite element (FE) based computational method is presented by which the temperature dependent wave dispersion characteristics and interaction phenomenon in composite structures can be predicted. Initially, the temperature dependent mechanical properties of the panel in the range of -100 ◦C to 150 ◦C are measured experimentally using the Thermal Mechanical Analysis (TMA). Temperature dependent wave dispersion characteristics of each waveguide of the structural system, which is discretized as a system of a number of waveguides coupled by a coupling element, is calculated using the WFE approach. The wave scattering properties, as a function of temperature, is determined by coupling the WFE wave characteristics models of the waveguides with the full FE modelling of the coupling element on which defect is included. Numerical case studies are exhibited for two waveguides coupled through a coupling element.

Keywords: finite element, temperature dependency, wave dispersion characteristics, wave finite element, wave scattering properties

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Authors: V. D. Thi, M. Li, M. Khelifa, M. El Ganaoui, Y. Rogaume

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This paper presents a two-dimensional model to study the heat and moisture transfer through porous building materials. Dynamic and static coupled models of heat and moisture transfer in porous material under low temperature are presented and the coupled models together with variable initial and boundary conditions have been considered in an analytical way and using the finite element method. The resulting coupled model is converted to two nonlinear partial differential equations, which is then numerically solved by an implicit iterative scheme. The numerical results of temperature and moisture potential changes are compared with the experimental measurements available in the literature. Predicted results demonstrate validation of the theoretical model and effectiveness of the developed numerical algorithms. It is expected to provide useful information for the porous building material design based on heat and moisture transfer model.

Keywords: finite element method, heat transfer, moisture transfer, porous materials, wood

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Authors: T. Kritsana, P. Sawitri, P. Teeratas

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This article aims to study the effect of pressure on rocket motor case by Finite Element Method simulation to select optimal material in rocket motor manufacturing process. In this study, cylindrical tubes with outside diameter of 122 mm and thickness of 3 mm are used for simulation. Defined rocket motor case materials are AISI4130, AISI1026, AISI1045, AL2024 and AL7075. Internal pressure used for the simulation is 22 MPa. The result from Finite Element Method shows that at a pressure of 22 MPa rocket motor case produced by AISI4130, AISI1045 and AL7075 can be used. A comparison of the result between AISI4130, AISI1045 and AL7075 shows that AISI4130 has minimum principal stress and confirm the results of Finite Element Method by the used of calculation method found that, the results from Finite Element Method has good reliability.

Keywords: rocket motor case, finite element method, principal stress, simulation

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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

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Authors: Jamal A. Hassan, Ali Q. Abdulrazzaq, Sadiq J. Abass

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In this study, both the photoelastic, as well as the finite element methods, are used to study the stress distribution within human vertebra (L4) under forces similar to those that occur during normal life. Two & three dimensional models of vertebra were created by the software AutoCAD. The coordinates obtained were fed into a computer numerical control (CNC) tensile machine to fabricate the models from photoelastic sheets. Completed models were placed in a transmission polariscope and loaded with static force (up to 1500N). Stresses can be quantified and localized by counting the number of fringes. In both methods the Principle stresses were calculated at different regions. The results noticed that the maximum von-mises stress on the area of the extreme superior vertebral body surface and the facet surface with high normal stress (σ) and shear stress (τ). The facets and other posterior elements have a load-bearing function to help support the weight of the upper body and anything that it carries, and are also acted upon by spinal muscle forces. The numerical FE results have been compared with the experimental method using photoelasticity which shows good agreement between experimental and simulation results.

Keywords: photoelasticity, stress, load, finite element

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Authors: A. Fettahoglu

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Theory of viscoelasticity is used by many researchers to represent the behavior of many materials such as pavements on roads or bridges. Several researches used analytical methods and rheology to predict the material behaviors of simple models. Today, more complex engineering structures are analyzed using Finite Element Method, in which material behavior is embedded by means of three dimensional viscoelastic material laws. As a result, structures of unordinary geometry and domain can be analyzed by means of Finite Element Method and three dimensional viscoelastic equations. In the scope of this study, rheological models embedded in ANSYS, namely, generalized Maxwell model and Prony series, which are two methods used by ANSYS to represent viscoelastic material behavior, are presented explicitly. Afterwards, a guide is illustrated to ease using of viscoelasticity tool in ANSYS.

Keywords: ANSYS, generalized Maxwell model, finite element method, Prony series, viscoelasticity, viscoelastic material curve fitting

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Authors: Aderet M. Pantierer, Shmuel Pantierer, Raphael Cordina, Yougashwar Budhoo

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Stress concentration occurs when there is an abrupt change in geometry, a mechanical part under loading. These changes in geometry can include holes, notches, or cracks within the component. The modifications create larger stress within the part. This maximum stress is difficult to determine, as it is directly at the point of the minimum area. Strain gauges have yet to be developed to analyze stresses at such minute areas. Therefore, a stress concentration factor must be utilized. The stress concentration factor is a dimensionless parameter calculated solely on the geometry of a part. The factor is multiplied by the nominal, or average, stress of the component, which can be found analytically or experimentally. Stress concentration graphs exist for common loading conditions and geometrical configurations to aid in the determination of the maximum stress a part can withstand. These graphs were developed from historical data yielded from experimentation. This project seeks to verify a stress concentration graph for combined loading conditions. The aforementioned graph was developed using CATIA Finite Element Analysis software. The results of this analysis will be validated through further testing. The 3D modeled parts will be subjected to further finite element analysis using Patran-Nastran software. The finite element models will then be verified by testing physical specimen using a tensile testing machine. Once the data is validated, the unique stress concentration graph will be submitted for publication so it can aid engineers in future projects.

Keywords: stress concentration, finite element analysis, finite element models, combined loading

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Authors: Nader Ghareeb, Rüdiger Schmidt

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Minimizing the weight in flexible structures means reducing material and costs as well. However, these structures could become prone to vibrations. Attenuating these vibrations has become a pivotal engineering problem that shifted the focus of many research endeavors. One technique to do that is to design and implement an active control system. This system is mainly composed of a vibrating structure, a sensor to perceive the vibrations, an actuator to counteract the influence of disturbances, and finally a controller to generate the appropriate control signals. In this work, two different techniques are explored to create two different mathematical models of an active control system. The first model is a finite element model with a reduced number of nodes and it is called a super-element. The second model is in the form of state-space representation, i.e. a set of partial differential equations. The damping coefficients are calculated and incorporated into both models. The effectiveness of these models is demonstrated when the system is excited by its first natural frequency and an active control strategy is developed and implemented to attenuate the resulting vibrations. Results from both modeling techniques are presented and compared.

Keywords: damping coefficients, finite element analysis, super-element, state-space model

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Authors: Ž. Nikolić, H. Smoljanović, N. Živaljić

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This paper presents numerical model based on finite-discrete element method for analysis of the structural response of dry stone masonry structures under static and dynamic loads. More precisely, each discrete stone block is discretized by finite elements. Material non-linearity including fracture and fragmentation of discrete elements as well as cyclic behavior during dynamic load are considered through contact elements which are implemented within a finite element mesh. The application of the model was conducted on several examples of these structures. The performed analysis shows high accuracy of the numerical results in comparison with the experimental ones and demonstrates the potential of the finite-discrete element method for modelling of the response of dry stone masonry structures.

Keywords: dry stone masonry structures, dynamic load, finite-discrete element method, static load

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Authors: Mohammad Reza Akhavan Khaleghi

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This paper shows changes done to the Reduced Finite Element Method (RFEM) that its result will be the most powerful numerical method that has been proposed so far (some forms of this method are so powerful that they can approximate the most complex equations simply Laplace equation!). Finite Element Method (FEM) is a powerful numerical method that has been used successfully for the solution of the existing problems in various scientific and engineering fields such as its application in CFD. Many algorithms have been expressed based on FEM, but none have been used in popular CFD software. In this section, full monopoly is according to Finite Volume Method (FVM) due to better efficiency and adaptability with the physics of problems in comparison with FEM. It doesn't seem that FEM could compete with FVM unless it was fundamentally changed. This paper shows those changes and its result will be a powerful method that has much better performance in all subjects in comparison with FVM and another computational method. This method is not to compete with the finite volume method but to replace it.

Keywords: reduced finite element method, new computational package, new finite element formulation, new higher-order form, new isogeometric analysis

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Authors: Armansyah, I. P. Almanar, M. Saiful Bahari Shaari, M. Shamil Jaffarullah

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Finite element approach have been used via three-dimensional models by using Altair Hyper Work, a commercially available software, to describe heat gradients along the welding zones (axially and coronaly) in Friction Stir Welding (FSW). Transient thermal finite element analyses are performed in AA 6061-T6 Aluminum Alloy to obtain temperature distribution in the welded aluminum plates during welding operation. Heat input from tool shoulder and tool pin are considered in the model. A moving heat source with a heat distribution simulating the heat generated by frictions between tool shoulder and work piece is used in the analysis. The developed model was then used to show the effect of various input parameters such as total rate of welding speed and rotational speed on temperature distribution in the work piece.

Keywords: Frictions Stir Welding (FSW), temperature distribution, Finite Element Method (FEM), altair hyperwork

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Authors: Hasan Fatih Ertuğrul, Beytullah Okur, Huseyin Üvet, Kadir Erkan

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The objective of this paper is to analyze a 4-pole hybrid magnetic levitation system by using 3D finite element and analytical methods. The magnetostatic analysis of the system is carried out by using ANSYS MAXWELL-3D package. An analytical model is derived by magnetic equivalent circuit (MEC) method. The purpose of magnetostatic analysis is to determine the characteristics of attractive force and rotational torques by the change of air gap clearances, inclination angles and current excitations. The comparison between 3D finite element analysis and analytical results are presented at the rest of the paper.

Keywords: yoke hybrid electromagnet, 3D finite element analysis, magnetic levitation system, magnetostatic analysis

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Authors: A. Rezaei, M. Huisman, W. Van Paepegem

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Atomic interactions in molecular systems are mainly studied by particle mechanics. Nevertheless, researches have also put on considerable effort to simulate them using continuum methods. In early 2000, simple equivalent finite element models have been developed to study the mechanical properties of carbon nanotubes and graphene in composite materials. Afterward, many researchers have employed similar structural simulation approaches to obtain mechanical properties of nanostructured materials, to simplify interface behavior of fiber-reinforced composites, and to simulate defects in carbon nanotubes or graphene sheets, etc. These structural approaches, however, are limited to small deformations due to complicated local rotational coordinates. This article proposes a method for the finite element simulation of molecular mechanics. For ease in addressing the approach, here it is called Structural Finite Element Molecular Modeling (SFEMM). SFEMM method improves the available structural approaches for large deformations, without using any rotational degrees of freedom. Moreover, the method simulates molecular conformation, which is a big advantage over the previous approaches. Technically, this method uses nonlinear multipoint constraints to simulate kinematics of the atomic multibody interactions. Only truss elements are employed, and the bond potentials are implemented through constitutive material models. Because the equilibrium bond- length, bond angles, and bond-torsion potential energies are intrinsic material parameters, the model is independent of initial strains or stresses. In this paper, the SFEMM method has been implemented in ABAQUS finite element software. The constraints and material behaviors are modeled through two Fortran subroutines. The method is verified for the bond-stretch, bond-angle and bond-torsion of carbon atoms. Furthermore, the capability of the method in the conformation simulation of molecular structures is demonstrated via a case study of a graphene sheet. Briefly, SFEMM builds up a framework that offers more flexible features over the conventional molecular finite element models, serving the structural relaxation modeling and large deformations without incorporating local rotational degrees of freedom. Potentially, the method is a big step towards comprehensive molecular modeling with finite element technique, and thereby concurrently coupling an atomistic domain to a solid continuum domain within a single finite element platform.

Keywords: finite element, large deformation, molecular mechanics, structural method

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