TY - THES A1 - Yousefi, Hassan T1 - Discontinuous propagating fronts: linear and nonlinear systems N2 - The aim of this study is controlling of spurious oscillations developing around discontinuous solutions of both linear and non-linear wave equations or hyperbolic partial differential equations (PDEs). The equations include both first-order and second-order (wave) hyperbolic systems. In these systems even smooth initial conditions, or smoothly varying source (load) terms could lead to discontinuous propagating solutions (fronts). For the first order hyperbolic PDEs, the concept of central high resolution schemes is integrated with the multiresolution-based adaptation to capture properly both discontinuous propagating fronts and effects of fine-scale responses on those of larger scales in the multiscale manner. This integration leads to using central high resolution schemes on non-uniform grids; however, such simulation is unstable, as the central schemes are originally developed to work properly on uniform cells/grids. Hence, the main concern is stable collaboration of central schemes and multiresoltion-based cell adapters. Regarding central schemes, the considered approaches are: 1) Second order central and central-upwind schemes; 2) Third order central schemes; 3) Third and fourth order central weighted non-oscillatory schemes (central-WENO or CWENO); 4) Piece-wise parabolic methods (PPMs) obtained with two different local stencils. For these methods, corresponding (nonlinear) stability conditions are studied and modified, as well. Based on these stability conditions several limiters are modified/developed as follows: 1) Several second-order limiters with total variation diminishing (TVD) feature, 2) Second-order uniformly high order accurate non-oscillatory (UNO) limiters, 3) Two third-order nonlinear scaling limiters, 4) Two new limiters for PPMs. Numerical results show that adaptive solvers lead to cost-effective computations (e.g., in some 1-D problems, number of adapted grid points are less than 200 points during simulations, while in the uniform-grid case, to have the same accuracy, using of 2049 points is essential). Also, in some cases, it is confirmed that fine scale responses have considerable effects on higher scales. In numerical simulation of nonlinear first order hyperbolic systems, the two main concerns are: convergence and uniqueness. The former is important due to developing of the spurious oscillations, the numerical dispersion and the numerical dissipation. Convergence in a numerical solution does not guarantee that it is the physical/real one (the uniqueness feature). Indeed, a nonlinear systems can converge to several numerical results (which mathematically all of them are true). In this work, the convergence and uniqueness are directly studied on non-uniform grids/cells by the concepts of local numerical truncation error and numerical entropy production, respectively. Also, both of these concepts have been used for cell/grid adaptations. So, the performance of these concepts is also compared by the multiresolution-based method. Several 1-D and 2-D numerical examples are examined to confirm the efficiency of the adaptive solver. Examples involve problems with convex and non-convex fluxes. In the latter case, due to developing of complex waves, proper capturing of real answers needs more attention. For this purpose, using of method-adaptation seems to be essential (in parallel to the cell/grid adaptation). This new type of adaptation is also performed in the framework of the multiresolution analysis. Regarding second order hyperbolic PDEs (mechanical waves), the regularization concept is used to cure artificial (numerical) oscillation effects, especially for high-gradient or discontinuous solutions. There, oscillations are removed by the regularization concept acting as a post-processor. Simulations will be performed directly on the second-order form of wave equations. It should be mentioned that it is possible to rewrite second order wave equations as a system of first-order waves, and then simulated the new system by high resolution schemes. However, this approach ends to increasing of variable numbers (especially for 3D problems). The numerical discretization is performed by the compact finite difference (FD) formulation with desire feature; e.g., methods with spectral-like or optimized-error properties. These FD methods are developed to handle high frequency waves (such as waves near earthquake sources). The performance of several regularization approaches is studied (both theoretically and numerically); at last, a proper regularization approach controlling the Gibbs phenomenon is recommended. At the end, some numerical results are provided to confirm efficiency of numerical solvers enhanced by the regularization concept. In this part, shock-like responses due to local and abrupt changing of physical properties, and also stress wave propagation in stochastic-like domains are studied. KW - Partielle Differentialgleichung KW - Adaptives System KW - Wavelet KW - Tichonov-Regularisierung KW - Hyperbolic PDEs KW - Adaptive central high resolution schemes KW - Wavelet based adaptation KW - Tikhonov regularization Y1 - 2022 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:gbv:wim2-20220922-47178 ER - TY - THES A1 - Bianco, Marcelo José T1 - Coupling between Shell and Generalized Beam Theory (GBT) elements N2 - In the last decades, Finite Element Method has become the main method in statics and dynamics analysis in engineering practice. For current problems, this method provides a faster, more flexible solution than the analytic approach. Prognoses of complex engineer problems that used to be almost impossible to solve are now feasible. Although the finite element method is a robust tool, it leads to new questions about engineering solutions. Among these new problems, it is possible to divide into two major groups: the first group is regarding computer performance; the second one is related to understanding the digital solution. Simultaneously with the development of the finite element method for numerical solutions, a theory between beam theory and shell theory was developed: Generalized Beam Theory, GBT. This theory has not only a systematic and analytical clear presentation of complicated structural problems, but also a compact and elegant calculation approach that can improve computer performance. Regrettably, GBT was not internationally known since the most publications of this theory were written in German, especially in the first years. Only in recent years, GBT has gradually become a fertile research topic, with developments from linear to non-linear analysis. Another reason for the misuse of GBT is the isolated application of the theory. Although recently researches apply finite element method to solve the GBT's problems numerically, the coupling between finite elements of GBT and other theories (shell, solid, etc) is not the subject of previous research. Thus, the main goal of this dissertation is the coupling between GBT and shell/membrane elements. Consequently, one achieves the benefits of both sides: the versatility of shell elements with the high performance of GBT elements. Based on the assumptions of GBT, this dissertation presents how the separation of variables leads to two calculation's domains of a beam structure: a cross-section modal analysis and the longitudinal amplification axis. Therefore, there is the possibility of applying the finite element method not only in the cross-section analysis, but also the development for an exact GBT's finite element in the longitudinal direction. For the cross-section analysis, this dissertation presents the solution of the quadratic eigenvalue problem with an original separation between plate and membrane mechanism. Subsequently, one obtains a clearer representation of the deformation mode, as well as a reduced quadratic eigenvalue problem. Concerning the longitudinal direction, this dissertation develops the novel exact elements, based on hyperbolic and trigonometric shape functions. Although these functions do not have trivial expressions, they provide a recursive procedure that allows periodic derivatives to systematise the development of stiffness matrices. Also, these shape functions enable a single-element discretisation of the beam structure and ensure a smooth stress field. From these developments, this dissertation achieves the formulation of its primary objective: the connection of GBT and shell elements in a mixed model. Based on the displacement field, it is possible to define the coupling equations applied in the master-slave method. Therefore, one can model the structural connections and joints with finite shell elements and the structural beams and columns with GBT finite element. As a side effect, the coupling equations limit the displacement field of the shell elements under the assumptions of GBT, in particular in the neighbourhood of the coupling cross-section. Although these side effects are almost unnoticeable in linear analysis, they lead to cumulative errors in non-linear analysis. Therefore, this thesis finishes with the evaluation of the mixed GBT-shell models in non-linear analysis. T3 - ISM-Bericht // Institut für Strukturmechanik, Bauhaus-Universität Weimar - 2021,2 KW - Biegetheorie KW - Finite Elemente Methode KW - Generalized Bean Theory KW - Finite Element KW - Thin-walled Structures KW - Cross-Section Warping KW - Cross-Section Distortion KW - Verallgemeinerte Technische Biegetheorie Y1 - 2021 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:gbv:wim2-20210315-43914 ER - TY - THES A1 - Hamzah, Abdulrazzak T1 - Lösung von Randwertaufgaben der Bruchmechanik mit Hilfe einer approximationsbasierten Kopplung zwischen der Finite-Elemente-Methode und Methoden der komplexen Analysis N2 - Das Hauptziel der vorliegenden Arbeit war es, eine stetige Kopplung zwischen der ananlytischen und numerischen Lösung von Randwertaufgaben mit Singularitäten zu realisieren. Durch die inter-polationsbasierte gekoppelte Methode kann eine globale C0 Stetigkeit erzielt werden. Für diesen Zweck wird ein spezielle finite Element (Kopplungselement) verwendet, das die Stetigkeit der Lösung sowohl mit dem analytischen Element als auch mit den normalen CST Elementen gewährleistet. Die interpolationsbasierte gekoppelte Methode ist zwar für beliebige Knotenanzahl auf dem Interface ΓAD anwendbar, aber es konnte durch die Untersuchung von der Interpolationsmatrix und numerische Simulationen festgestellt werden, dass sie schlecht konditioniert ist. Um das Problem mit den numerischen Instabilitäten zu bewältigen, wurde eine approximationsbasierte Kopplungsmethode entwickelt und untersucht. Die Stabilität dieser Methode wurde anschließend anhand der Untersuchung von der Gramschen Matrix des verwendeten Basissystems auf zwei Intervallen [−π,π] und [−2π,2π] beurteilt. Die Gramsche Matrix auf dem Intervall [−2π,2π] hat einen günstigeren Konditionszahl in der Abhängigkeit von der Anzahl der Kopplungsknoten auf dem Interface aufgewiesen. Um die dazu gehörigen numerischen Instabilitäten ausschließen zu können wird das Basissystem mit Hilfe vom Gram-Schmidtschen Orthogonalisierungsverfahren auf beiden Intervallen orthogonalisiert. Das orthogonale Basissystem lässt sich auf dem Intervall [−2π,2π] mit expliziten Formeln schreiben. Die Methode des konsistentes Sampling, die häufig in der Nachrichtentechnik verwendet wird, wurde zur Realisierung von der approximationsbasierten Kopplung herangezogen. Eine Beschränkung dieser Methode ist es, dass die Anzahl der Sampling-Basisfunktionen muss gleich der Anzahl der Wiederherstellungsbasisfunktionen sein. Das hat dazu geführt, dass das eingeführt Basissys-tem (mit 2 n Basisfunktionen) nur mit n Basisfunktion verwendet werden kann. Zur Lösung diese Problems wurde ein alternatives Basissystems (Variante 2) vorgestellt. Für die Verwendung dieses Basissystems ist aber eine Transformationsmatrix M nötig und bei der Orthogonalisierung des Basissystems auf dem Intervall [−π,π] kann die Herleitung von dieser Matrix kompliziert und aufwendig sein. Die Formfunktionen wurden anschließend für die beiden Varianten hergeleitet und grafisch (für n = 5) dargestellt und wurde gezeigt, dass diese Funktionen die Anforderungen an den Formfunktionen erfüllen und können somit für die FE- Approximation verwendet werden. Anhand numerischer Simulationen, die mit der Variante 1 (mit Orthogonalisierung auf dem Intervall [−2π,2π]) durchgeführt wurden, wurden die grundlegenden Fragen (Beispielsweise: Stetigkeit der Verformungen auf dem Interface ΓAD, Spannungen auf dem analytischen Gebiet) über- prüft. KW - Mathematik KW - Bruchmechanik KW - Näherungsverfahren Y1 - 2020 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:gbv:wim2-20200211-40936 ER - TY - THES A1 - Chan, Chiu Ling T1 - Smooth representation of thin shells and volume structures for isogeometric analysis N2 - The purpose of this study is to develop self-contained methods for obtaining smooth meshes which are compatible with isogeometric analysis (IGA). The study contains three main parts. We start by developing a better understanding of shapes and splines through the study of an image-related problem. Then we proceed towards obtaining smooth volumetric meshes of the given voxel-based images. Finally, we treat the smoothness issue on the multi-patch domains with C1 coupling. Following are the highlights of each part. First, we present a B-spline convolution method for boundary representation of voxel-based images. We adopt the filtering technique to compute the B-spline coefficients and gradients of the images effectively. We then implement the B-spline convolution for developing a non-rigid images registration method. The proposed method is in some sense of “isoparametric”, for which all the computation is done within the B-splines framework. Particularly, updating the images by using B-spline composition promote smooth transformation map between the images. We show the possible medical applications of our method by applying it for registration of brain images. Secondly, we develop a self-contained volumetric parametrization method based on the B-splines boundary representation. We aim to convert a given voxel-based data to a matching C1 representation with hierarchical cubic splines. The concept of the osculating circle is employed to enhance the geometric approximation, where it is done by a single template and linear transformations (scaling, translations, and rotations) without the need for solving an optimization problem. Moreover, we use the Laplacian smoothing and refinement techniques to avoid irregular meshes and to improve mesh quality. We show with several examples that the method is capable of handling complex 2D and 3D configurations. In particular, we parametrize the 3D Stanford bunny which contains irregular shapes and voids. Finally, we propose the B´ezier ordinates approach and splines approach for C1 coupling. In the first approach, the new basis functions are defined in terms of the B´ezier Bernstein polynomials. For the second approach, the new basis is defined as a linear combination of C0 basis functions. The methods are not limited to planar or bilinear mappings. They allow the modeling of solutions to fourth order partial differential equations (PDEs) on complex geometric domains, provided that the given patches are G1 continuous. Both methods have their advantages. In particular, the B´ezier approach offer more degree of freedoms, while the spline approach is more computationally efficient. In addition, we proposed partial degree elevation to overcome the C1-locking issue caused by the over constraining of the solution space. We demonstrate the potential of the resulting C1 basis functions for application in IGA which involve fourth order PDEs such as those appearing in Kirchhoff-Love shell models, Cahn-Hilliard phase field application, and biharmonic problems. T3 - ISM-Bericht // Institut für Strukturmechanik, Bauhaus-Universität Weimar - 2020,2 KW - Modellierung KW - Isogeometrische Analyse KW - NURBS KW - Geometric Modeling KW - Isogeometric Analysis KW - NURBS Y1 - 2020 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:gbv:wim2-20200812-42083 ER - TY - THES A1 - Salavati, Mohammad T1 - Multi-Scale Modeling of Mechanical and Electrochemical Properties of 1D and 2D Nanomaterials, Application in Battery Energy Storage Systems N2 - Material properties play a critical role in durable products manufacturing. Estimation of the precise characteristics in different scales requires complex and expensive experimental measurements. Potentially, computational methods can provide a platform to determine the fundamental properties before the final experiment. Multi-scale computational modeling leads to the modeling of the various time, and length scales include nano, micro, meso, and macro scales. These scales can be modeled separately or in correlation with coarser scales. Depend on the interested scales modeling, the right selection of multi-scale methods leads to reliable results and affordable computational cost. The present dissertation deals with the problems in various length and time scales using computational methods include density functional theory (DFT), molecular mechanics (MM), molecular dynamics (MD), and finite element (FE) methods. Physical and chemical interactions in lower scales determine the coarser scale properties. Particles interaction modeling and exploring fundamental properties are significant challenges of computational science. Downscale modelings need more computational effort due to a large number of interacted atoms/particles. To deal with this problem and bring up a fine-scale (nano) as a coarse-scale (macro) problem, we extended an atomic-continuum framework. The discrete atomic models solve as a continuum problem using the computationally efficient FE method. MM or force field method based on a set of assumptions approximates a solution on the atomic scale. In this method, atoms and bonds model as a harmonic oscillator with a system of mass and springs. The negative gradient of the potential energy equal to the forces on each atom. In this way, each bond's total potential energy includes bonded, and non-bonded energies are simulated as equivalent structural strain energies. Finally, the chemical nature of the atomic bond is modeled as a piezoelectric beam element that solves by the FE method. Exploring novel materials with unique properties is a demand for various industrial applications. During the last decade, many two-dimensional (2D) materials have been synthesized and shown outstanding properties. Investigation of the probable defects during the formation/fabrication process and studying their strength under severe service life are the critical tasks to explore performance prospects. We studied various defects include nano crack, notch, and point vacancy (Stone-Wales defect) defects employing MD analysis. Classical MD has been used to simulate a considerable amount of molecules at micro-, and meso- scales. Pristine and defective nanosheet structures considered under the uniaxial tensile loading at various temperatures using open-source LAMMPS codes. The results were visualized with the open-source software of OVITO and VMD. Quantum based first principle calculations have been conducting at electronic scales and known as the most accurate Ab initio methods. However, they are computationally expensive to apply for large systems. We used density functional theory (DFT) to estimate the mechanical and electrochemical response of the 2D materials. Many-body Schrödinger's equation describes the motion and interactions of the solid-state particles. Solid describes as a system of positive nuclei and negative electrons, all electromagnetically interacting with each other, where the wave function theory describes the quantum state of the set of particles. However, dealing with the 3N coordinates of the electrons, nuclei, and N coordinates of the electrons spin components makes the governing equation unsolvable for just a few interacted atoms. Some assumptions and theories like Born Oppenheimer and Hartree-Fock mean-field and Hohenberg-Kohn theories are needed to treat with this equation. First, Born Oppenheimer approximation reduces it to the only electronic coordinates. Then Kohn and Sham, based on Hartree-Fock and Hohenberg-Kohn theories, assumed an equivalent fictitious non-interacting electrons system as an electron density functional such that their ground state energies are equal to a set of interacting electrons. Exchange-correlation energy functionals are responsible for satisfying the equivalency between both systems. The exact form of the exchange-correlation functional is not known. However, there are widely used methods to derive functionals like local density approximation (LDA), Generalized gradient approximation (GGA), and hybrid functionals (e.g., B3LYP). In our study, DFT performed using VASP codes within the GGA/PBE approximation, and visualization/post-processing of the results realized via open-source software of VESTA. The extensive DFT calculations are conducted 2D nanomaterials prospects as anode/cathode electrode materials for batteries. Metal-ion batteries' performance strongly depends on the design of novel electrode material. Two-dimensional (2D) materials have developed a remarkable interest in using as an electrode in battery cells due to their excellent properties. Desirable battery energy storage systems (BESS) must satisfy the high energy density, safe operation, and efficient production costs. Batteries have been using in electronic devices and provide a solution to the environmental issues and store the discontinuous energies generated from renewable wind or solar power plants. Therefore, exploring optimal electrode materials can improve storage capacity and charging/discharging rates, leading to the design of advanced batteries. Our results in multiple scales highlight not only the proposed and employed methods' efficiencies but also promising prospect of recently synthesized nanomaterials and their applications as an anode material. In this way, first, a novel approach developed for the modeling of the 1D nanotube as a continuum piezoelectric beam element. The results converged and matched closely with those from experiments and other more complex models. Then mechanical properties of nanosheets estimated and the failure mechanisms results provide a useful guide for further use in prospect applications. Our results indicated a comprehensive and useful vision concerning the mechanical properties of nanosheets with/without defects. Finally, mechanical and electrochemical properties of the several 2D nanomaterials are explored for the first time—their application performance as an anode material illustrates high potentials in manufacturing super-stretchable and ultrahigh-capacity battery energy storage systems (BESS). Our results exhibited better performance in comparison to the available commercial anode materials. KW - Batterie KW - Modellierung KW - Nanostrukturiertes Material KW - Mechanical properties KW - Multi-scale modeling KW - Energiespeichersystem KW - Elektrodenmaterial KW - Elektrode KW - Mechanische Eigenschaft KW - Elektrochemische Eigenschaft KW - Electrochemical properties KW - Battery development KW - Nanomaterial Y1 - 2020 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:gbv:wim2-20200623-41830 ER -