TY - THES A1 - Hanna, John T1 - Computational Fracture Modeling and Design of Encapsulation-Based Self-Healing Concrete Using XFEM and Cohesive Surface Technique N2 - Encapsulation-based self-healing concrete (SHC) is the most promising technique for providing a self-healing mechanism to concrete. This is due to its capacity to heal fractures effectively without human interventions, extending the operational life and lowering maintenance costs. The healing mechanism is created by embedding capsules containing the healing agent inside the concrete. The healing agent will be released once the capsules are fractured and the healing occurs in the vicinity of the damaged part. The healing efficiency of the SHC is still not clear and depends on several factors; in the case of microcapsules SHC the fracture of microcapsules is the most important aspect to release the healing agents and hence heal the cracks. This study contributes to verifying the healing efficiency of SHC and the fracture mechanism of the microcapsules. Extended finite element method (XFEM) is a flexible, and powerful discrete crack method that allows crack propagation without the requirement for re-meshing and has been shown high accuracy for modeling fracture in concrete. In this thesis, a computational fracture modeling approach of Encapsulation-based SHC is proposed based on the XFEM and cohesive surface technique (CS) to study the healing efficiency and the potential of fracture and debonding of the microcapsules or the solidified healing agents from the concrete matrix as well. The concrete matrix and a microcapsule shell both are modeled by the XFEM and combined together by CS. The effects of the healed-crack length, the interfacial fracture properties, and microcapsule size on the load carrying capability and fracture pattern of the SHC have been studied. The obtained results are compared to those obtained from the zero thickness cohesive element approach to demonstrate the significant accuracy and the validity of the proposed simulation. The present fracture simulation is developed to study the influence of the capsular clustering on the fracture mechanism by varying the contact surface area of the CS between the microcapsule shell and the concrete matrix. The proposed fracture simulation is expanded to 3D simulations to validate the 2D computational simulations and to estimate the accuracy difference ratio between 2D and 3D simulations. In addition, a proposed design method is developed to design the size of the microcapsules consideration of a sufficient volume of healing agent to heal the expected crack width. This method is based on the configuration of the unit cell (UC), Representative Volume Element (RVE), Periodic Boundary Conditions (PBC), and associated them to the volume fraction (Vf) and the crack width as variables. The proposed microcapsule design is verified through computational fracture simulations. KW - Beton KW - Bruchverhalten KW - Finite-Elemente-Methode KW - Self-healing concrete KW - Computational fracture modeling KW - Capsular clustering; Design of microcapsules KW - XFEM KW - Cohesive surface technique KW - Mikrokapsel KW - Selbstheilendem Beton KW - Computermodellierung des Bruchverhaltens KW - Entwurf von Mikrokapseln KW - Kapselclustern KW - Erweiterte Finite-Elemente-Methode KW - Kohäsionsflächenverfahren Y1 - 2022 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:gbv:wim2-20221124-47467 ER - TY - THES A1 - Jenabidehkordi, Ali T1 - An Efficient Adaptive PD Formulation for Complex Microstructures N2 - The computational costs of newly developed numerical simulation play a critical role in their acceptance within both academic use and industrial employment. Normally, the refinement of a method in the area of interest reduces the computational cost. This is unfortunately not true for most nonlocal simulation, since refinement typically increases the size of the material point neighborhood. Reducing the discretization size while keep- ing the neighborhood size will often require extra consideration. Peridy- namic (PD) is a newly developed numerical method with nonlocal nature. Its straightforward integral form equation of motion allows simulating dy- namic problems without any extra consideration required. The formation of crack and its propagation is known as natural to peridynamic. This means that discontinuity is a result of the simulation and does not demand any post-processing. As with other nonlocal methods, PD is considered an expensive method. The refinement of the nodal spacing while keeping the neighborhood size (i.e., horizon radius) constant, emerges to several nonphysical phenomena. This research aims to reduce the peridynamic computational and imple- mentation costs. A novel refinement approach is introduced. The pro- posed approach takes advantage of the PD flexibility in choosing the shape of the horizon by introducing multiple domains (with no intersections) to the nodes of the refinement zone. It will be shown that no ghost forces will be created when changing the horizon sizes in both subdomains. The approach is applied to both bond-based and state-based peridynamic and verified for a simple wave propagation refinement problem illustrating the efficiency of the method. Further development of the method for higher dimensions proves to have a direct relationship with the mesh sensitivity of the PD. A method for solving the mesh sensitivity of the PD is intro- duced. The application of the method will be examined by solving a crack propagation problem similar to those reported in the literature. New software architecture is proposed considering both academic and in- dustrial use. The available simulation tools for employing PD will be collected, and their advantages and drawbacks will be addressed. The challenges of implementing any node base nonlocal methods while max- imizing the software flexibility to further development and modification will be discussed and addressed. A software named Relation-Based Sim- ulator (RBS) is developed for examining the proposed architecture. The exceptional capabilities of RBS will be explored by simulating three dis- tinguished models. RBS is available publicly and open to further develop- ment. The industrial acceptance of the RBS will be tested by targeting its performance on one Mac and two Linux distributions. KW - Peridynamik KW - Numerical Simulations KW - Peridynamics KW - Numerical Simulations Y1 - 2022 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:gbv:wim2-20221124-47422 ER - TY - THES A1 - Jenabidehkordi, Ali T1 - An efficient adaptive PD formulation for complex microstructures N2 - The computational costs of newly developed numerical simulation play a critical role in their acceptance within both academic use and industrial employment. Normally, the refinement of a method in the area of interest reduces the computational cost. This is unfortunately not true for most nonlocal simulation, since refinement typically increases the size of the material point neighborhood. Reducing the discretization size while keep- ing the neighborhood size will often require extra consideration. Peridynamic (PD) is a newly developed numerical method with nonlocal nature. Its straightforward integral form equation of motion allows simulating dynamic problems without any extra consideration required. The formation of crack and its propagation is known as natural to peridynamic. This means that discontinuity is a result of the simulation and does not demand any post-processing. As with other nonlocal methods, PD is considered an expensive method. The refinement of the nodal spacing while keeping the neighborhood size (i.e., horizon radius) constant, emerges to several nonphysical phenomena. This research aims to reduce the peridynamic computational and imple- mentation costs. A novel refinement approach is introduced. The pro- posed approach takes advantage of the PD flexibility in choosing the shape of the horizon by introducing multiple domains (with no intersections) to the nodes of the refinement zone. It will be shown that no ghost forces will be created when changing the horizon sizes in both subdomains. The approach is applied to both bond-based and state-based peridynamic and verified for a simple wave propagation refinement problem illustrating the efficiency of the method. Further development of the method for higher dimensions proves to have a direct relationship with the mesh sensitivity of the PD. A method for solving the mesh sensitivity of the PD is intro- duced. The application of the method will be examined by solving a crack propagation problem similar to those reported in the literature. New software architecture is proposed considering both academic and in- dustrial use. The available simulation tools for employing PD will be collected, and their advantages and drawbacks will be addressed. The challenges of implementing any node base nonlocal methods while max- imizing the software flexibility to further development and modification will be discussed and addressed. A software named Relation-Based Sim- ulator (RBS) is developed for examining the proposed architecture. The exceptional capabilities of RBS will be explored by simulating three distinguished models. RBS is available publicly and open to further develop- ment. The industrial acceptance of the RBS will be tested by targeting its performance on one Mac and two Linux distributions. KW - Peridynamik KW - Peridynamics KW - Numerical Simulation Y1 - 2022 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:gbv:wim2-20221116-47389 UR - https://e-pub.uni-weimar.de/opus4/frontdoor/index/index/docId/4742 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 - Zhang, Yongzheng T1 - A Nonlocal Operator Method for Quasi-static and Dynamic Fracture Modeling N2 - Material failure can be tackled by so-called nonlocal models, which introduce an intrinsic length scale into the formulation and, in the case of material failure, restore the well-posedness of the underlying boundary value problem or initial boundary value problem. Among nonlocal models, peridynamics (PD) has attracted a lot of attention as it allows the natural transition from continuum to discontinue and thus allows modeling of discrete cracks without the need to describe and track the crack topology, which has been a major obstacle in traditional discrete crack approaches. This is achieved by replacing the divergence of the Cauchy stress tensor through an integral over so-called bond forces, which account for the interaction of particles. A quasi-continuum approach is then used to calibrate the material parameters of the bond forces, i.e., equating the PD energy with the energy of a continuum. One major issue for the application of PD to general complex problems is that they are limited to fairly simple material behavior and pure mechanical problems based on explicit time integration. PD has been extended to other applications but losing simultaneously its simplicity and ease in modeling material failure. Furthermore, conventional PD suffers from instability and hourglass modes that require stabilization. It also requires the use of constant horizon sizes, which drastically reduces its computational efficiency. The latter issue was resolved by the so-called dual-horizon peridynamics (DH-PD) formulation and the introduction of the duality of horizons. Within the nonlocal operator method (NOM), the concept of nonlocality is further extended and can be considered a generalization of DH-PD. Combined with the energy functionals of various physical models, the nonlocal forms based on the dual-support concept can be derived. In addition, the variation of the energy functional allows implicit formulations of the nonlocal theory. While traditional integral equations are formulated in an integral domain, the dual-support approaches are based on dual integral domains. One prominent feature of NOM is its compatibility with variational and weighted residual methods. The NOM yields a direct numerical implementation based on the weighted residual method for many physical problems without the need for shape functions. Only the definition of the energy or boundary value problem is needed to drastically facilitate the implementation. The nonlocal operator plays an equivalent role to the derivatives of the shape functions in meshless methods and finite element methods (FEM). Based on the variational principle, the residual and the tangent stiffness matrix can be obtained with ease by a series of matrix multiplications. In addition, NOM can be used to derive many nonlocal models in strong form. The principal contributions of this dissertation are the implementation and application of NOM, and also the development of approaches for dealing with fractures within the NOM, mostly for dynamic fractures. The primary coverage and results of the dissertation are as follows: -The first/higher-order implicit NOM and explicit NOM, including a detailed description of the implementation, are presented. The NOM is based on so-called support, dual-support, nonlocal operators, and an operate energy functional ensuring stability. The nonlocal operator is a generalization of the conventional differential operators. Combining with the method of weighted residuals and variational principles, NOM establishes the residual and tangent stiffness matrix of operate energy functional through some simple matrix without the need of shape functions as in other classical computational methods such as FEM. NOM only requires the definition of the energy drastically simplifying its implementation. For the sake of conciseness, the implementation in this chapter is focused on linear elastic solids only, though the NOM can handle more complex nonlinear problems. An explicit nonlocal operator method for the dynamic analysis of elasticity solid problems is also presented. The explicit NOM avoids the calculation of the tangent stiffness matrix as in the implicit NOM model. The explicit scheme comprises the Verlet-velocity algorithm. The NOM can be very flexible and efficient for solving partial differential equations (PDEs). It's also quite easy for readers to use the NOM and extend it to solve other complicated physical phenomena described by one or a set of PDEs. Several numerical examples are presented to show the capabilities of this method. -A nonlocal operator method for the dynamic analysis of (thin) Kirchhoff plates is proposed. The nonlocal Hessian operator is derived from a second-order Taylor series expansion. NOM is higher-order continuous, which is exploited for thin plate analysis that requires $C^1$ continuity. The nonlocal dynamic governing formulation and operator energy functional for Kirchhoff plates are derived from a variational principle. The Verlet-velocity algorithm is used for time discretization. After confirming the accuracy of the nonlocal Hessian operator, several numerical examples are simulated by the nonlocal dynamic Kirchhoff plate formulation. -A nonlocal fracture modeling is developed and applied to the simulation of quasi-static and dynamic fractures using the NOM. The phase field's nonlocal weak and associated strong forms are derived from a variational principle. The NOM requires only the definition of energy. We present both a nonlocal implicit phase field model and a nonlocal explicit phase field model for fracture; the first approach is better suited for quasi-static fracture problems, while the key application of the latter one is dynamic fracture. To demonstrate the performance of the underlying approach, several benchmark examples for quasi-static and dynamic fracture are solved. T3 - ISM-Bericht // Institut für Strukturmechanik, Bauhaus-Universität Weimar - 2022,9 KW - Variationsprinzip KW - Partial Differential Equations KW - Taylor Series Expansion KW - Peridynamics KW - Variational principle KW - Phase field method KW - Peridynamik KW - Phasenfeldmodell KW - Partielle Differentialgleichung KW - Nichtlokale Operatormethode Y1 - 2022 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:gbv:wim2-20221026-47321 ER - 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 - Nouri, Hamidreza T1 - Mechanical Behavior of two dimensional sheets and polymer compounds based on molecular dynamics and continuum mechanics approach N2 - Compactly, this thesis encompasses two major parts to examine mechanical responses of polymer compounds and two dimensional materials: 1- Molecular dynamics approach is investigated to study transverse impact behavior of polymers, polymer compounds and two dimensional materials. 2- Large deflection of circular and rectangular membranes is examined by employing continuum mechanics approach. Two dimensional materials (2D), including, Graphene and molybdenum disulfide (MoS2), exhibited new and promising physical and chemical properties, opening new opportunities to be utilized alone or to enhance the performance of conventional materials. These 2D materials have attracted tremendous attention owing to their outstanding physical properties, especially concerning transverse impact loading. Polymers, with the backbone of carbon (organic polymers) or do not include carbon atoms in the backbone (inorganic polymers) like polydimethylsiloxane (PDMS), have extraordinary characteristics particularly their flexibility leads to various easy ways of forming and casting. These simple shape processing label polymers as an excellent material often used as a matrix in composites (polymer compounds). In this PhD work, Classical Molecular Dynamics (MD) is implemented to calculate transverse impact loading of 2D materials as well as polymer compounds reinforced with graphene sheets. In particular, MD was adopted to investigate perforation of the target and impact resistance force . By employing MD approach, the minimum velocity of the projectile that could create perforation and passes through the target is obtained. The largest investigation was focused on how graphene could enhance the impact properties of the compound. Also the purpose of this work was to discover the effect of the atomic arrangement of 2D materials on the impact problem. To this aim, the impact properties of two different 2D materials, graphene and MoS2, are studied. The simulation of chemical functionalization was carried out systematically, either with covalently bonded molecules or with non-bonded ones, focusing the following efforts on the covalently bounded species, revealed as the most efficient linkers. To study transverse impact behavior by using classical MD approach , Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) software, that is well-known among most researchers, is employed. The simulation is done through predefined commands in LAMMPS. Generally these commands (atom style, pair style, angle style, dihedral style, improper style, kspace style, read data, fix, run, compute and so on) are used to simulate and run the model for the desired outputs. Depends on the particles and model types, suitable inter-atomic potentials (force fields) are considered. The ensembles, constraints and boundary conditions are applied depends upon the problem definition. To do so, atomic creation is needed. Python codes are developed to generate particles which explain atomic arrangement of each model. Each atomic arrangement introduced separately to LAMMPS for simulation. After applying constraints and boundary conditions, LAMMPS also include integrators like velocity-Verlet integrator or Brownian dynamics or other types of integrator to run the simulation and finally the outputs are emerged. The outputs are inspected carefully to appreciate the natural behavior of the problem. Appreciation of natural properties of the materials assist us to design new applicable materials. In investigation on the large deflection of circular and rectangular membranes, which is related to the second part of this thesis, continuum mechanics approach is implemented. Nonlinear Föppl membrane theory, which carefully release nonlinear governing equations of motion, is considered to establish the non-linear partial differential equilibrium equations of the membranes under distributed and centric point loads. The Galerkin and energy methods are utilized to solve non-linear partial differential equilibrium equations of circular and rectangular plates respectively. Maximum deflection as well as stress through the film region, which are kinds of issue in many industrial applications, are obtained. T2 - Mechanisches Verhalten von zweidimensionalen Schichten und Polymerverbindungen basierend auf molekulardynamischer und kontinuumsmechanischem Ansatz KW - Molekulardynamik KW - Polymerverbindung KW - Auswirkung KW - Molecular Dynamics Simulation KW - Continuum Mechnics KW - Polymer compound KW - Impact Y1 - 2022 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:gbv:wim2-20220713-46700 ER - TY - THES A1 - Liu, Bokai T1 - Stochastic multiscale modeling of polymeric nanocomposites using Data-driven techniques N2 - In recent years, lightweight materials, such as polymer composite materials (PNCs) have been studied and developed due to their excellent physical and chemical properties. Structures composed of these composite materials are widely used in aerospace engineering structures, automotive components, and electrical devices. The excellent and outstanding mechanical, thermal, and electrical properties of Carbon nanotube (CNT) make it an ideal filler to strengthen polymer materials’ comparable properties. The heat transfer of composite materials has very promising engineering applications in many fields, especially in electronic devices and energy storage equipment. It is essential in high-energy density systems since electronic components need heat dissipation functionality. Or in other words, in electronic devices the generated heat should ideally be dissipated by light and small heat sinks. Polymeric composites consist of fillers embedded in a polymer matrix, the first ones will significantly affect the overall (macroscopic) performance of the material. There are many common carbon-based fillers such as single-walled carbon nanotubes (SWCNT), multi-walled carbon nanotubes (MWCNT), carbon nanobuds (CNB), fullerene, and graphene. Additives inside the matrix have become a popular subject for researchers. Some extraordinary characters, such as high-performance load, lightweight design, excellent chemical resistance, easy processing, and heat transfer, make the design of polymeric nanotube composites (PNCs) flexible. Due to the reinforcing effects with different fillers on composite materials, it has a higher degree of freedom and can be designed for the structure according to specific applications’ needs. As already stated, our research focus will be on SWCNT enhanced PNCs. Since experiments are timeconsuming, sometimes expensive and cannot shed light into phenomena taking place for instance at the interfaces/interphases of composites, they are often complemented through theoretical and computational analysis. While most studies are based on deterministic approaches, there is a comparatively lower number of stochastic methods accounting for uncertainties in the input parameters. In deterministic models, the output of the model is fully determined by the parameter values and the initial conditions. However, uncertainties in the input parameters such as aspect ratio, volume fraction, thermal properties of fiber and matrix need to be taken into account for reliable predictions. In this research, a stochastic multiscale method is provided to study the influence of numerous uncertain input parameters on the thermal conductivity of the composite. Therefore, a hierarchical multi-scale method based on computational homogenization is presented in to predict the macroscopic thermal conductivity based on the fine-scale structure. In order to study the inner mechanism, we use the finite element method and employ surrogate models to conduct a Global Sensitivity Analysis (GSA). The SA is performed in order to quantify the influence of the conductivity of the fiber, matrix, Kapitza resistance, volume fraction and aspect ratio on the macroscopic conductivity. Therefore, we compute first-order and total-effect sensitivity indices with different surrogate models. As stochastic multiscale models are computational expensive, surrogate approaches are commonly exploited. With the emergence of high performance computing and artificial intelligence, machine learning has become a popular modeling tool for numerous applications. Machine learning (ML) is commonly used in regression and maps data through specific rules with algorithms to build input and output models. They are particularly useful for nonlinear input-output relationships when sufficient data is available. ML has also been used in the design of new materials and multiscale analysis. For instance, Artificial neural networks and integrated learning seem to be ideally for such a task. They can theoretically simulate any non-linear relationship through the connection of neurons. Mapping relationships are employed to carry out data-driven simulations of inputs and outputs in stochastic modeling. This research aims to develop a stochastic multi-scale computational models of PNCs in heat transfer. Multi-scale stochastic modeling with uncertainty analysis and machine learning methods consist of the following components: -Uncertainty Analysis. A surrogate based global sensitivity analysis is coupled with a hierarchical multi-scale method employing computational homogenization. The effect of the conductivity of the fibers and the matrix, the Kapitza resistance, volume fraction and aspect ratio on the ’macroscopic’ conductivity of the composite is systematically studied. All selected surrogate models yield consistently the conclusions that the most influential input parameters are the aspect ratio followed by the volume fraction. The Kapitza Resistance has no significant effect on the thermal conductivity of the PNCs. The most accurate surrogate model in terms of the R2 value is the moving least square (MLS). -Hybrid Machine Learning Algorithms. A combination of artificial neural network (ANN) and particle swarm optimization (PSO) is applied to estimate the relationship between variable input and output parameters. The ANN is used for modeling the composite while PSO improves the prediction performance through an optimized global minimum search. The thermal conductivity of the fibers and the matrix, the kapitza resistance, volume fraction and aspect ratio are selected as input parameters. The output is the macroscopic (homogenized) thermal conductivity of the composite. The results show that the PSO significantly improves the predictive ability of this hybrid intelligent algorithm, which outperforms traditional neural networks. -Stochastic Integrated Machine Learning. A stochastic integrated machine learning based multiscale approach for the prediction of the macroscopic thermal conductivity in PNCs is developed. Seven types of machine learning models are exploited in this research, namely Multivariate Adaptive Regression Splines (MARS), Support Vector Machine (SVM), Regression Tree (RT), Bagging Tree (Bag), Random Forest (RF), Gradient Boosting Machine (GBM) and Cubist. They are used as components of stochastic modeling to construct the relationship between the variable of the inputs’ uncertainty and the macroscopic thermal conductivity of PNCs. Particle Swarm Optimization (PSO) is used for hyper-parameter tuning to find the global optimal values leading to a significant reduction in the computational cost. The advantages and disadvantages of various methods are also analyzed in terms of computing time and model complexity to finally give a recommendation for the applicability of different models. T3 - ISM-Bericht // Institut für Strukturmechanik, Bauhaus-Universität Weimar - 2022,3 KW - Polymere KW - Nanoverbundstruktur KW - multiscale KW - nanocomposite KW - stochastic KW - Data-driven Y1 - 2022 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:gbv:wim2-20220503-46379 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 - TY - THES A1 - Wang, Jiasheng T1 - Lebensdauerabschätzung von Bauteilen aus globularem Grauguss auf der Grundlage der lokalen gießprozessabhängigen Werkstoffzustände N2 - Das Ziel der Arbeit ist, eine mögliche Verbesserung der Güte der Lebensdauervorhersage für Gusseisenwerkstoffe mit Kugelgraphit zu erreichen, wobei die Gießprozesse verschiedener Hersteller berücksichtigt werden. Im ersten Schritt wurden Probenkörper aus GJS500 und GJS600 von mehreren Gusslieferanten gegossen und daraus Schwingproben erstellt. Insgesamt wurden Schwingfestigkeitswerte der einzelnen gegossenen Proben sowie der Proben des Bauteils von verschiedenen Gussherstellern weltweit entweder durch direkte Schwingversuche oder durch eine Sammlung von Betriebsfestigkeitsversuchen bestimmt. Dank der metallografischen Arbeit und Korrelationsanalyse konnten drei wesentliche Parameter zur Bestimmung der lokalen Dauerfestigkeit festgestellt werden: 1. statische Festigkeit, 2. Ferrit- und Perlitanteil der Mikrostrukturen und 3. Kugelgraphitanzahl pro Flächeneinheit. Basierend auf diesen Erkenntnissen wurde ein neues Festigkeitsverhältnisdiagramm (sogenanntes Sd/Rm-SG-Diagramm) entwickelt. Diese neue Methodik sollte vor allem ermöglichen, die Bauteildauerfestigkeit auf der Grundlage der gemessenen oder durch eine Gießsimulation vorhersagten lokalen Zugfestigkeitswerte sowie Mikrogefügenstrukturen besser zu prognostizieren. Mithilfe der Versuche sowie der Gießsimulation ist es gelungen, unterschiedliche Methoden der Lebensdauervorhersage unter Berücksichtigung der Herstellungsprozesse weiterzuentwickeln. KW - Grauguss KW - Lebensdauerabschätzung KW - Werkstoffprüfung Y1 - 2022 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:gbv:wim2-20220111-45542 ER -