## Professur Modellierung und Simulation - Mechanik

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- Doctoral Thesis (4)
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#### Keywords

- Isogeometric Analysis (4)
- Isogeometrische Analyse (4)
- Gestaltoptimierung (2)
- Shape Optimization (2)
- Boundary Element Method (1)
- CAD (1)
- Computational contact mechanics (1)
- Computer-Aided Design (1)
- Computersimulation (1)
- Deep Learning (1)

Biomembranes are selectively permeable barriers that separate the internal components of the cell from its surroundings. They have remarkable mechanical behavior which is characterized by many phenomena, but most noticeably their fluid-like in-plane behavior and solid-like out-of-plane behavior. Vesicles have been studied in the context of discrete models, such as Molecular Dynamics, Monte Carlo methods, Dissipative Particle Dynamics, and Brownian Dynamics. Those methods, however, tend to have high computational costs, which limited their uses for studying atomistic details. In order to broaden the scope of this research, we resort to the continuum models, where the atomistic details of the vesicles are neglected, and the focus shifts to the overall morphological evolution. Under the umbrella of continuum models, vesicles morphology has been studied extensively. However, most of those studies were limited to the mechanical response of vesicles by considering only the bending energy and aiming for the solution by minimizing the total energy of the system. Most of the literature is divided between two geometrical representation methods; the sharp interface methods and the diffusive interface methods. Both of those methods track the boundaries and interfaces implicitly. In this research, we focus our attention on solving two non-trivial problems. In the first one, we study a constrained Willmore problem coupled with an electrical field, and in the second one, we investigate the hydrodynamics of a vesicle doublet suspended in an external viscous fluid flow.
For the first problem, we solve a constrained Willmore problem coupled with an electrical field using isogeometric analysis to study the morphological evolution of vesicles subjected to static electrical fields. The model comprises two phases, the lipid bilayer, and the electrolyte. This two-phase problem is modeled using the phase-field method, which is a subclass of the diffusive interface methods mentioned earlier. The bending, flexoelectric, and dielectric energies of the model are reformulated using the phase-field parameter. A modified Augmented-Lagrangian (ALM) approach was used to satisfy the constraints while maintaining numerical stability and a relatively large time step. This approach guarantees the satisfaction of the constraints at each time step over the entire temporal domain.
In the second problem, we study the hydrodynamics of vesicle doublet suspended in an external viscous fluid flow. Vesicles in this part of the research are also modeled using the phase-field model. The bending energy and energies associated with enforcing the global volume and area are considered. In addition, the local inextensibility condition is ensured by introducing an additional equation to the system. To prevent the vesicles from numerically overlapping, we deploy an interaction energy definition to maintain a short-range repulsion between the vesicles. The fluid flow is modeled using the incompressible Navier-Stokes equations and the vesicle evolution in time is modeled using two advection equations describing the process of advecting each vesicle by the fluid flow. To overcome the velocity-pressure saddle point system, we apply the Residual-Based Variational MultiScale (RBVMS) method to the Navier-Stokes equations and solve the coupled systems using isogeometric analysis. We study vesicle doublet hydrodynamics in shear flow, planar extensional flow, and parabolic flow under various configurations and boundary conditions.
The results reveal several interesting points about the electrodynamics and hydrodynamics responses of single vesicles and vesicle doublets. But first, it can be seen that isogeometric analysis as a numerical tool has the ability to model and solve 4th-order PDEs in a primal variational framework at extreme efficiency and accuracy due to the abilities embedded within the NURBS functions without the need to reduce the order of the PDE by creating an intermediate environment. Refinement whether by knot insertion, order increasing or both is far easier to obtain than traditional mesh-based methods. Given the wide variety of phenomena in natural sciences and engineering that are mathematically modeled by high-order PDEs, the isogeometric analysis is among the most robust methods to address such problems as the basis functions can easily attain high global continuity.
On the applicational side, we study the vesicle morphological evolution based on the electromechanical liquid-crystal model in 3D settings. This model describing the evolution of vesicles is composed of time-dependent, highly nonlinear, high-order PDEs, which are nontrivial to solve. Solving this problem requires robust numerical methods, such as isogeometric analysis. We concluded that the vesicle tends to deform under increasing magnitudes of electric fields from the original sphere shape to an oblate-like shape. This evolution is affected by many factors and requires fine-tuning of several parameters, mainly the regularization parameter which controls the thickness of the diffusive interface width. But it is most affected by the method used for enforcing the constraints. The penalty method in presence of an electrical field tends to lock on the initial phase-field and prevent any evolution while a modified version of the ALM has proven to be sufficiently stable and accurate to let the phase-field evolve while satisfying the constraints over time at each time step. We show additionally the effect of including the flexoelectric nature of the Biomembranes in the computation and how it affects the shape evolution as well as the effect of having different conductivity ratios. All the examples were solved based on a staggered scheme, which reduces the computational cost significantly.
For the second part of the research, we consider vesicle doublet suspended in a shear flow, in a planar extensional flow, and in a parabolic flow. When the vesicle doublet is suspended in a shear flow, it can either slip past each other or slide on top of each other based on the value of the vertical displacement, that is the vertical distance between the center of masses between the two vesicles, and the velocity profile applied. When the vesicle doublet is suspended in a planar extensional flow in a configuration that resembles a junction, the time in which both vesicles separate depends largely on the value of the vertical displacement after displacing as much fluid from between the two vesicles. However, when the vesicles are suspended in a tubular channel with a parabolic fluid flow, they develop a parachute-like shape upon converging towards each other before exiting the computational domain from the predetermined outlets. This shape however is affected largely by the height of the tubular channel in which the vesicle is suspended. The velocity essential boundary conditions are imposed weakly and strongly. The weak implementation of the boundary conditions was used when the velocity profile was defined on the entire boundary, while the strong implementation was used when the velocity profile was defined on a part of the boundary. The strong implementation of the essential boundary conditions was done by selectively applying it to the predetermined set of elements in a parallel-based code. This allowed us to simulate vesicle hydrodynamics in a computational domain with multiple inlets and outlets. We also investigate the hydrodynamics of oblate-like shape vesicles in a parabolic flow. This work has been done in 2D configuration because of the immense computational load resulting from a large number of degrees of freedom, but we are actively seeking to expand it to 3D settings and test a broader set of parameters and geometrical configurations.

We present a physics-informed deep learning model for the transient heat transfer analysis of three-dimensional functionally graded materials (FGMs) employing a Runge–Kutta discrete time scheme. Firstly, the governing equation, associated boundary conditions and the initial condition for transient heat transfer analysis of FGMs with exponential material variations are presented. Then, the deep collocation method with the Runge–Kutta integration scheme for transient analysis is introduced. The prior physics that helps to generalize the physics-informed deep learning model is introduced by constraining the temperature variable with discrete time schemes and initial/boundary conditions. Further the fitted activation functions suitable for dynamic analysis are presented. Finally, we validate our approach through several numerical examples on FGMs with irregular shapes and a variety of boundary conditions. From numerical experiments, the predicted results with PIDL demonstrate well agreement with analytical solutions and other numerical methods in predicting of both temperature and flux distributions and can be adaptive to transient analysis of FGMs with different shapes, which can be the promising surrogate model in transient dynamic analysis.

Nonlocal theories concern the interaction of objects, which are separated in space. Classical examples are Coulomb’s law or Newton’s law of universal gravitation. They had signficiant impact in physics and engineering. One classical application in mechanics is the failure of quasi-brittle materials. While local models lead to an ill-posed boundary value problem and associated mesh dependent results, nonlocal models guarantee the well-posedness and are furthermore relatively easy to implement into commercial computational software.

The Finite Element Method (FEM) is widely used in engineering for solving Partial Differential Equations (PDEs) over complex geometries. To this end, it is required to provide the FEM software with a geometric model that is typically constructed in a Computer-Aided Design (CAD) software. However, FEM and CAD use different approaches for the mathematical description of the geometry. Thus, it is required to generate a mesh, which is suitable for FEM, based on the CAD model. Nonetheless, this procedure is not a trivial task and it can be time consuming. This issue becomes more significant for solving shape and topology optimization problems, which consist in evolving the geometry iteratively. Therefore, the computational cost associated to the mesh generation process is increased exponentially for this type of applications.
The main goal of this work is to investigate the integration of CAD and CAE in shape and topology optimization. To this end, numerical tools that close the gap between design and analysis are presented. The specific objectives of this work are listed below:
• Automatize the sensitivity analysis in an isogeometric framework for applications in shape optimization. Applications for linear elasticity are considered.
• A methodology is developed for providing a direct link between the CAD model and the analysis mesh. In consequence, the sensitivity analysis can be performed in terms of the design variables located in the design model.
• The last objective is to develop an isogeometric method for shape and topological optimization. This method should take advantage of using Non-Uniform Rational B-Splines (NURBS) with higher continuity as basis functions.
Isogeometric Analysis (IGA) is a framework designed to integrate the design and analysis in engineering problems. The fundamental idea of IGA is to use the same basis functions for modeling the geometry, usually NURBS, for the approximation of the solution fields. The advantage of integrating design and analysis is two-fold. First, the analysis stage is more accurate since the system of PDEs is not solved using an approximated geometry, but the exact CAD model. Moreover, providing a direct link between the design and analysis discretizations makes possible the implementation of efficient sensitivity analysis methods. Second, the computational time is significantly reduced because the mesh generation process can be avoided.
Sensitivity analysis is essential for solving optimization problems when gradient-based optimization algorithms are employed. Automatic differentiation can compute exact gradients, automatically by tracking the algebraic operations performed on the design variables. For the automation of the sensitivity analysis, an isogeometric framework is used. Here, the analysis mesh is obtained after carrying out successive refinements, while retaining the coarse geometry for the domain design. An automatic differentiation (AD) toolbox is used to perform the sensitivity analysis. The AD toolbox takes the code for computing the objective and constraint functions as input. Then, using a source code transformation approach, it outputs a code for computing the objective and constraint functions, and their sensitivities as well. The sensitivities obtained from the sensitivity propagation method are compared with analytical sensitivities, which are computed using a full isogeometric approach.
The computational efficiency of AD is comparable to that of analytical sensitivities. However, the memory requirements are larger for AD. Therefore, AD is preferable if the memory requirements are satisfied. Automatic sensitivity analysis demonstrates its practicality since it simplifies the work of engineers and designers.
Complex geometries with sharp edges and/or holes cannot easily be described with NURBS. One solution is the use of unstructured meshes. Simplex-elements (triangles and tetrahedra for two and three dimensions respectively) are particularly useful since they can automatically parameterize a wide variety of domains. In this regard, unstructured Bézier elements, commonly used in CAD, can be employed for the exact modelling of CAD boundary representations. In two dimensions, the domain enclosed by NURBS curves is parameterized with Bézier triangles. To describe exactly the boundary of a two-dimensional CAD model, the continuity of a NURBS boundary representation is reduced to C^0. Then, the control points are used to generate a triangulation such that the boundary of the domain is identical to the initial CAD boundary representation. Thus, a direct link between the design and analysis discretizations is provided and the sensitivities can be propagated to the design domain.
In three dimensions, the initial CAD boundary representation is given as a collection of NURBS surfaces that enclose a volume. Using a mesh generator (Gmsh), a tetrahedral mesh is obtained. The original surface is reconstructed by modifying the location of the control points of the tetrahedral mesh using Bézier tetrahedral elements and a point inversion algorithm. This method offers the possibility of computing the sensitivity analysis using the analysis mesh. Then, the sensitivities can be propagated into the design discretization. To reuse the mesh originally generated, a moving Bézier tetrahedral mesh approach was implemented.
A gradient-based optimization algorithm is employed together with a sensitivity propagation procedure for the shape optimization cases. The proposed shape optimization approaches are used to solve some standard benchmark problems in structural mechanics. The results obtained show that the proposed approach can compute accurate gradients and evolve the geometry towards optimal solutions. In three dimensions, the moving mesh approach results in faster convergence in terms of computational time and avoids remeshing at each optimization step.
For considering topological changes in a CAD-based framework, an isogeometric phase-field based shape and topology optimization is developed. In this case, the diffuse interface of a phase-field variable over a design domain implicitly describes the boundaries of the geometry. The design variables are the local values of the phase-field variable. The descent direction to minimize the objective function is found by using the sensitivities of the objective function with respect to the design variables. The evolution of the phase-field is determined by solving the time dependent Allen-Cahn equation.
Especially for topology optimization problems that require C^1 continuity, such as for flexoelectric structures, the isogeometric phase field method is of great advantage. NURBS can achieve the desired continuity more efficiently than the traditional employed functions. The robustness of the method is demonstrated when applied to different geometries, boundary conditions, and material configurations. The applications illustrate that compared to piezoelectricity, the electrical performance of flexoelectric microbeams is larger under bending. In contrast, the electrical power for a structure under compression becomes larger with piezoelectricity.

In this thesis, a new approach is developed for applications of shape optimization on the time harmonic wave propagation (Helmholtz equation) for acoustic problems. This approach is introduced for different dimensional problems: 2D, 3D axi-symmetric and fully 3D problems. The boundary element method (BEM) is coupled with the isogeometric analysis (IGA) forming the so-called (IGABEM) which speeds up meshing and gives higher accuracy in comparison with standard BEM. BEM is superior for handling unbounded domains by modeling only the inner boundaries and avoiding the truncation error, present in the finite element method (FEM) since BEM solutions satisfy the Sommerfeld radiation condition automatically. Moreover, BEM reduces the space dimension by one from a volumetric three-dimensional problem to a surface two-dimensional problem, or from a surface two-dimensional problem to a perimeter one-dimensional problem. Non-uniform rational B-splines basis functions (NURBS) are used in an isogeometric setting to describe both the CAD geometries and the physical fields.
IGABEM is coupled with one of the gradient-free optimization methods, the Particle Swarm Optimization (PSO) for structural shape optimization problems. PSO is a straightforward method since it does not require any sensitivity analysis but it has some trade-offs with regard to the computational cost. Coupling IGA with optimization problems enables the NURBS basis functions to represent the three models: shape design, analysis and optimization models, by a definition of a set of control points to be the control variables and the optimization parameters as well which enables an easy transition between the three models.
Acoustic shape optimization for various frequencies in different mediums is performed with PSO and the results are compared with the benchmark solutions from the literature for different dimensional problems proving the efficiency of the proposed approach with the following remarks:
- In 2D problems, two BEM methods are used: the conventional isogeometric boundary element method (IGABEM) and the eXtended IGABEM (XIBEM) enriched with the partition-of-unity expansion using a set of plane waves, where the results are generally in good agreement with the linterature with some computation advantage to XIBEM which allows coarser meshes.
-In 3D axi-symmetric problems, the three-dimensional problem is simplified in BEM from a surface integral to a combination of two 1D integrals. The first is the line integral similar to a two-dimensional BEM problem. The second integral is performed over the angle of revolution. The discretization is applied only to the former integration. This leads to significant computational savings and, consequently, better treatment for higher frequencies over the full three-dimensional models.
- In fully 3D problems, a detailed comparison between two BEM methods: the conventional boundary integral equation (CBIE) and Burton-Miller (BM) is provided including the computational cost. The proposed models are enhanced with a modified collocation scheme with offsets to Greville abscissae to avoid placing collocation points at the corners. Placing collocation points on smooth surface enables accurate evaluation of normals for BM formulation in addition to straightforward prediction of jump-terms and avoids singularities in $\mathcal{O} (1/r)$ integrals eliminating the need for polar integration. Furthermore, no additional special treatment is required for the hyper-singular integral while collocating on highly distorted elements, such as those containing sphere poles. The obtained results indicate that, CBIE with PSO is a feasible alternative (except for a small number of fictitious frequencies) which is easier to implement. Furthermore, BM presents an outstanding treatment of the complicated geometry of mufflers with internal extended inlet/outlet tube as an interior 3D Helmholtz acoustic problem instead of using mixed or dual BEM.

Numerical simulation of physical phenomena, like electro-magnetics, structural and fluid mechanics is essential for the cost- and time-efficient development of mechanical products at high quality. It allows to investigate the behavior of a product or a system far before the first prototype of a product is manufactured.
This thesis addresses the simulation of contact mechanics. Mechanical contacts appear in nearly every product of mechanical engineering. Gearboxes, roller bearings, valves and pumps are only some examples. Simulating these systems not only for the maximal/minimal stresses and strains but for the stress-distribution in case of tribo-contacts is a challenging task from a numerical point of view.
Classical procedures like the Finite Element Method suffer from the nonsmooth representation of contact surfaces with discrete Lagrange elements. On the one hand, an error due to the approximate description of the surface is introduced. On the other hand it is difficult to attain a robust contact search because surface normals can not be described in a unique form at element edges.
This thesis introduces therefore a novel approach, the adaptive isogeometric contact formulation based on polynomial Splines over hierarchical T-meshes (PHT-Splines), for the approximate solution of the non-linear contact problem. It provides a more accurate, robust and efficient solution compared to conventional methods. During the development of this method the focus was laid on the solution of static contact problems without friction in 2D and 3D in which the structures undergo small deformations.
The mathematical description of the problem entails a system of partial differential equations and boundary conditions which model the linear elastic behaviour of continua. Additionally, it comprises side conditions, the Karush-Kuhn-Tuckerconditions, to prevent the contacting structures from non-physical penetration. The mathematical model must be transformed into its integral form for approximation of the solution. Employing a penalty method, contact constraints are incorporated by adding the resulting equations in weak form to the overall set of equations. For an efficient space discretization of the bulk and especially the contact boundary of the structures, the principle of Isogeometric Analysis (IGA) is applied. Isogeometric Finite Element Methods provide several advantages over conventional Finite Element discretization. Surface approximation with Non-Uniform Rational B-Splines (NURBS) allow a robust numerical solution of the contact problem with high accuracy in terms of an exact geometry description including the surface smoothness.
The numerical evaluation of the contact integral is challenging due to generally non-conforming meshes of the contacting structures. In this work the highly accurate Mortar Method is applied in the isogeometric setting for the evaluation of contact contributions. This leads to an algebraic system of equations that is linearized and solved in sequential steps. This procedure is known as the Newton Raphson Method. Based on numerical examples, the advantages of the isogeometric approach
with classical refinement strategies, like the p- and h-refinement, are shown and the influence of relevant algorithmic parameters on the approximate solution of the contact problem is verified. One drawback of the Spline approximations of stresses though is that they lack accuracy at the contact edge where the structures change their boundary from contact to no contact and where the solution features a kink. The approximation with smooth Spline functions yields numerical artefacts in the form of non-physical oscillations.
This property of the numerical solution is not only a drawback for the
simulation of e.g. tribological contacts, it also influences the convergence properties of iterative solution procedures negatively. Hence, the NURBS discretized geometries are transformed to Polynomial Splines over Hierarchical T-meshes (PHT-Splines), for the local refinement along contact edges to reduce the artefact of pressure oscillations. NURBS have a tensor product structure which does not allow to refine only certain parts of the geometrical domain while leaving other parts unchanged. Due to the Bézier Extraction, lying behind the transformation from NURBS to PHT-Splines, the connected mesh structure is broken up into separate elements. This allows an efficient local refinement along the contact edge.
Before single elements are refined in a hierarchical form with cross-insertion, existing basis functions must be modified or eliminated. This process of truncation assures local and global linear independence of the refined basis which is needed for a unique approximate solution. The contact boundary is a priori unknown. Local refinement along the contact edge, especially for 3D problems, is for this reason not straight forward. In this work the use of an a posteriori error estimation procedure, the Super Convergent Recovery Solution Based Error Estimation Scheme, together with the Dörfler Marking Method is suggested for the spatial search of the contact edge.
Numerical examples show that the developed method improves the quality of solutions along the contact edge significantly compared to NURBS based approximate solutions. Also, the error in maximum contact pressures, which correlates with the pressure artefacts, is minimized by the adaptive local refinement.
In a final step the practicability of the developed solution algorithm is verified by an industrial application: The highly loaded mechanical contact between roller and cam in the drive train of a high-pressure fuel pump is considered.

We proposed two diﬀerent time-dependent modeling approaches for variation of device characteristics of perovskite solar cells under stress conditions. The first approach follows Sah-Noyce-Shockley (SNS) model based on Shockley–Read–Hall recombination/generation across the depletion width of pn junction and the second approach is based on thermionic emission model for Schottky diodes. The connecting point of these approaches to time variation is the time-dependent defect generation in depletion width (W) of the junction. We have fitted the two models with experimental data reported in the literature to perovskite solar cell and found out that each model has a superior explanation for degradation of device metrics e.g. current density and eﬃciency by time under stress conditions. Nevertheless, the Sah-Noyce-Shockley model is more reliable than thermionic emission at least for solar cells.