TY - THES A1 - Hossein Nezhad Shirazi, Ali T1 - Multi-Scale Modeling of Lithium ion Batteries: a thermal management approach and molecular dynamic studies N2 - Rechargeable lithium ion batteries (LIBs) play a very significant role in power supply and storage. In recent decades, LIBs have caught tremendous attention in mobile communication, portable electronics, and electric vehicles. Furthermore, global warming has become a worldwide issue due to the ongoing production of greenhouse gases. It motivates solutions such as renewable sources of energy. Solar and wind energies are the most important ones in renewable energy sources. By technology progress, they will definitely require batteries to store the produced power to make a balance between power generation and consumption. Nowadays,rechargeable batteries such as LIBs are considered as one of the best solutions. They provide high specific energy and high rate performance while their rate of self-discharge is low. Performance of LIBs can be improved through the modification of battery characteristics. The size of solid particles in electrodes can impact the specific energy and the cyclability of batteries. It can improve the amount of lithium content in the electrode which is a vital parameter in capacity and capability of a battery. There exist diferent sources of heat generation in LIBs such as heat produced during electrochemical reactions, internal resistance in battery. The size of electrode's electroactive particles can directly affect the produced heat in battery. It will be shown that the smaller size of solid particle enhance the thermal characteristics of LIBs. Thermal issues such as overheating, temperature maldistribution in the battery, and thermal runaway have confined applications of LIBs. Such thermal challenges reduce the Life cycle of LIBs. As well, they may lead to dangerous conditions such as fire or even explosion in batteries. However, recent advances in fabrication of advanced materials such as graphene and carbon nanotubes with extraordinary thermal conductivity and electrical properties propose new opportunities to enhance their performance. Since experimental works are expensive, our objective is to use computational methods to investigate the thermal issues in LIBS. Dissipation of the heat produced in the battery can improve the cyclability and specific capacity of LIBs. In real applications, packs of LIB consist several battery cells that are used as the power source. Therefore, it is worth to investigate thermal characteristic of battery packs under their cycles of charging/discharging operations at different applied current rates. To remove the produced heat in batteries, they can be surrounded by materials with high thermal conductivity. Parafin wax absorbs high energy since it has a high latent heat. Absorption high amounts of energy occurs at constant temperature without phase change. As well, thermal conductivity of parafin can be magnified with nano-materials such as graphene, CNT, and fullerene to form a nano-composite medium. Improving the thermal conductivity of LIBs increase the heat dissipation from batteries which is a vital issue in systems of battery thermal management. The application of two-dimensional (2D) materials has been on the rise since exfoliation the graphene from bulk graphite. 2D materials are single-layered in an order of nanosizes which show superior thermal, mechanical, and optoelectronic properties. They are potential candidates for energy storage and supply, particularly in lithium ion batteries as electrode material. The high thermal conductivity of graphene and graphene-like materials can play a significant role in thermal management of batteries. However, defects always exist in nano-materials since there is no ideal fabrication process. One of the most important defects in materials are nano-crack which can dramatically weaken the mechanical properties of the materials. Newly synthesized crystalline carbon nitride with the stoichiometry of C3N have attracted many attentions due to its extraordinary mechanical and thermal properties. The other nano-material is phagraphene which shows anisotropic mechanical characteristics which is ideal in production of nanocomposite. It shows ductile fracture behavior when subjected under uniaxial loadings. It is worth to investigate their thermo-mechanical properties in its pristine and defective states. We hope that the findings of our work not only be useful for both experimental and theoretical researches but also help to design advanced electrodes for LIBs. KW - Akkumulator KW - Battery KW - Batterie Y1 - 2020 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:gbv:wim2-20200214-40986 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 - TY - THES A1 - Zacharias, Christin T1 - Numerical Simulation Models for Thermoelastic Damping Effects N2 - Finite Element Simulations of dynamically excited structures are mainly influenced by the mass, stiffness, and damping properties of the system, as well as external loads. The prediction quality of dynamic simulations of vibration-sensitive components depends significantly on the use of appropriate damping models. Damping phenomena have a decisive influence on the vibration amplitude and the frequencies of the vibrating structure. However, developing realistic damping models is challenging due to the multiple sources that cause energy dissipation, such as material damping, different types of friction, or various interactions with the environment. This thesis focuses on thermoelastic damping, which is the main cause of material damping in homogeneous materials. The effect is caused by temperature changes due to mechanical strains. In vibrating structures, temperature gradients arise in adjacent tension and compression areas. Depending on the vibration frequency, they result in heat flows, leading to increased entropy and the irreversible transformation of mechanical energy into thermal energy. The central objective of this thesis is the development of efficient simulation methods to incorporate thermoelastic damping in finite element analyses based on modal superposition. The thermoelastic loss factor is derived from the structure's mechanical mode shapes and eigenfrequencies. In subsequent analyses that are performed in the time and frequency domain, it is applied as modal damping. Two approaches are developed to determine the thermoelastic loss in thin-walled plate structures, as well as three-dimensional solid structures. The realistic representation of the dissipation effects is verified by comparing the simulation results with experimentally determined data. Therefore, an experimental setup is developed to measure material damping, excluding other sources of energy dissipation. The three-dimensional solid approach is based on the determination of the generated entropy and therefore the generated heat per vibration cycle, which is a measure for thermoelastic loss in relation to the total strain energy. For thin plate structures, the amount of bending energy in a modal deformation is calculated and summarized in the so-called Modal Bending Factor (MBF). The highest amount of thermoelastic loss occurs in the state of pure bending. Therefore, the MBF enables a quantitative classification of the mode shapes concerning the thermoelastic damping potential. The results of the developed simulations are in good agreement with the experimental results and are appropriate to predict thermoelastic loss factors. Both approaches are based on modal superposition with the advantage of a high computational efficiency. Overall, the modeling of thermoelastic damping represents an important component in a comprehensive damping model, which is necessary to perform realistic simulations of vibration processes. N2 - Die Finite-Elemente Simulation von dynamisch angeregten Strukturen wird im Wesentlich durch die Steifigkeits-, Massen- und Dämpfungseigenschaften des Systems sowie durch die äußere Belastung bestimmt. Die Vorhersagequalität von dynamischen Simulationen schwingungsanfälliger Bauteile hängt wesentlich von der Verwendung geeigneter Dämpfungsmodelle ab. Dämpfungsphänomene haben einen wesentlichen Einfluss auf die Schwingungsamplitude, die Frequenz und teilweise sogar die Existenz von Vibrationen. Allerdings ist die Entwicklung von realitätsnahen Dämpfungsmodellen oft schwierig, da eine Vielzahl von physikalischen Effekten zur Energiedissipation während eines Schwingungsvorgangs führt. Beispiele hierfür sind die Materialdämpfung, verschiedene Formen der Reibung sowie vielfältige Wechselwirkungen mit dem umgebenden Medium. Diese Dissertation befasst sich mit thermoelastischer Dämpfung, die in homogenen Materialien die dominante Ursache der Materialdämpfung darstellt. Der thermoelastische Effekt wird ausgelöst durch eine Temperaturänderung aufgrund mechanischer Spannungen. In der schwingenden Struktur entstehen während der Deformation Temperaturgradienten zwischen benachbarten Regionen unter Zug- und Druckbelastung. In Abhängigkeit von der Vibrationsfrequenz führen diese zu Wärmeströmen und irreversibler Umwandlung mechanischer in thermische Energie. Die Zielstellung dieser Arbeit besteht in der Entwicklung recheneffizienter Simulationsmethoden, um thermoelastische Dämpfung in zeitabhängigen Finite-Elemente Analysen, die auf modaler Superposition beruhen, zu integrieren. Der thermoelastische Verlustfaktor wird auf der Grundlage der mechanischen Eigenformen und -frequenzen bestimmt. In nachfolgenden Analysen im Zeit- und Frequenzbereich wird er als modaler Dämpfungsgrad verwendet. Zwei Ansätze werden entwickelt, um den thermoelastischen Verlustfaktor in dünn-wandigen Plattenstrukturen, sowie in dreidimensionalen Volumenbauteilen zu simulieren. Die realitätsnahe Vorhersage der Energiedissipation wird durch die Verifizierung an experimentellen Daten bestätigt. Dafür wird ein Versuchsaufbau entwickelt, der eine Messung von Materialdämpfung unter Ausschluss anderer Dissipationsquellen ermöglicht. Für den Fall der Volumenbauteile wird ein Ansatz verwendet, der auf der Berechnung der Entropieänderung und damit der erzeugte Wärmeenergie während eines Schwingungszyklus beruht. Im Verhältnis zur Formänderungsenergie ist dies ein Maß für die thermoelastische Dämpfung. Für dünne Plattenstrukturen wird der Anteil an Biegeenergie in der Eigenform bestimmt und im sogenannten modalen Biegefaktor (MBF) zusammengefasst. Der maximale Grad an thermoelastischer Dämpfung kann im Zustand reiner Biegung auftreten, sodass der MBF eine quantitative Klassifikation der Eigenformen hinsichtlich ihres thermoelastischen Dämpfungspotentials zulässt. Die Ergebnisse der entwickelten Simulationsmethoden stimmen sehr gut mit den experimentellen Daten überein und sind geeignet, um thermoelastische Dämpfungsgrade vorherzusagen. Beide Ansätze basieren auf modaler Superposition und ermöglichen damit zeitabhängige Simulationen mit einer hohen Recheneffizienz. Insgesamt stellt die Modellierung der thermoelastischen Dämpfung einen Baustein in einem umfassenden Dämpfungsmodell dar, welches zur realitätsnahen Simulation von Schwingungsvorgängen notwendig ist. T3 - ISM-Bericht // Institut für Strukturmechanik, Bauhaus-Universität Weimar - 2022,8 KW - Werkstoffdämpfung KW - Finite-Elemente-Methode KW - Strukturdynamik KW - Thermoelastic damping KW - modal damping KW - decay experiments KW - energy dissipation Y1 - 2022 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:gbv:wim2-20221116-47352 ER - TY - THES A1 - Valizadeh, Navid T1 - Developments in Isogeometric Analysis and Application to High-Order Phase-Field Models of Biomembranes N2 - Isogeometric analysis (IGA) is a numerical method for solving partial differential equations (PDEs), which was introduced with the aim of integrating finite element analysis with computer-aided design systems. The main idea of the method is to use the same spline basis functions which describe the geometry in CAD systems for the approximation of solution fields in the finite element method (FEM). Originally, NURBS which is a standard technology employed in CAD systems was adopted as basis functions in IGA but there were several variants of IGA using other technologies such as T-splines, PHT splines, and subdivision surfaces as basis functions. In general, IGA offers two key advantages over classical FEM: (i) by describing the CAD geometry exactly using smooth, high-order spline functions, the mesh generation process is simplified and the interoperability between CAD and FEM is improved, (ii) IGA can be viewed as a high-order finite element method which offers basis functions with high inter-element continuity and therefore can provide a primal variational formulation of high-order PDEs in a straightforward fashion. The main goal of this thesis is to further advance isogeometric analysis by exploiting these major advantages, namely precise geometric modeling and the use of smooth high-order splines as basis functions, and develop robust computational methods for problems with complex geometry and/or complex multi-physics. As the first contribution of this thesis, we leverage the precise geometric modeling of isogeometric analysis and propose a new method for its coupling with meshfree discretizations. We exploit the strengths of both methods by using IGA to provide a smooth, geometrically-exact surface discretization of the problem domain boundary, while the Reproducing Kernel Particle Method (RKPM) discretization is used to provide the volumetric discretization of the domain interior. The coupling strategy is based upon the higher-order consistency or reproducing conditions that are directly imposed in the physical domain. The resulting coupled method enjoys several favorable features: (i) it preserves the geometric exactness of IGA, (ii) it circumvents the need for global volumetric parameterization of the problem domain, (iii) it achieves arbitrary-order approximation accuracy while preserving higher-order smoothness of the discretization. Several numerical examples are solved to show the optimal convergence properties of the coupled IGA–RKPM formulation, and to demonstrate its effectiveness in constructing volumetric discretizations for complex-geometry objects. As for the next contribution, we exploit the use of smooth, high-order spline basis functions in IGA to solve high-order surface PDEs governing the morphological evolution of vesicles. These governing equations are often consisted of geometric PDEs, high-order PDEs on stationary or evolving surfaces, or a combination of them. We propose an isogeometric formulation for solving these PDEs. In the context of geometric PDEs, we consider phase-field approximations of mean curvature flow and Willmore flow problems and numerically study the convergence behavior of isogeometric analysis for these problems. As a model problem for high-order PDEs on stationary surfaces, we consider the Cahn–Hilliard equation on a sphere, where the surface is modeled using a phase-field approach. As for the high-order PDEs on evolving surfaces, a phase-field model of a deforming multi-component vesicle, which consists of two fourth-order nonlinear PDEs, is solved using the isogeometric analysis in a primal variational framework. Through several numerical examples in 2D, 3D and axisymmetric 3D settings, we show the robustness of IGA for solving the considered phase-field models. Finally, we present a monolithic, implicit formulation based on isogeometric analysis and generalized-alpha time integration for simulating hydrodynamics of vesicles according to a phase-field model. Compared to earlier works, the number of equations of the phase-field model which need to be solved is reduced by leveraging high continuity of NURBS functions, and the algorithm is extended to 3D settings. We use residual-based variational multi-scale method (RBVMS) for solving Navier–Stokes equations, while the rest of PDEs in the phase-field model are treated using a standard Galerkin-based IGA. We introduce the resistive immersed surface (RIS) method into the formulation which can be employed for an implicit description of complex geometries using a diffuse-interface approach. The implementation highlights the robustness of the RBVMS method for Navier–Stokes equations of incompressible flows with non-trivial localized forcing terms including bending and tension forces of the vesicle. The potential of the phase-field model and isogeometric analysis for accurate simulation of a variety of fluid-vesicle interaction problems in 2D and 3D is demonstrated. T3 - ISM-Bericht // Institut für Strukturmechanik, Bauhaus-Universität Weimar - 2022,1 KW - Phasenfeldmodell KW - Vesikel KW - Hydrodynamik KW - Multiphysics KW - Isogeometrische Analyse KW - Isogeometric Analysis KW - Vesicle dynamics KW - Phase-field modeling KW - Geometric Partial Differential Equations KW - Residual-based variational multiscale method Y1 - 2022 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:gbv:wim2-20220114-45658 ER -