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For the numerical solution of shape optimization problems, particularly those constrained by partial differential equations (PDEs), the quality of the underlying mesh is of utmost importance. Particularly when investigating complex geometries, the mesh quality tends to deteriorate over the course of a shape optimization so that either the optimization comes to a halt or an expensive remeshing operation must be performed before the optimization can be continued. In this paper, we present a novel, semi-discrete approach for enforcing a minimum mesh quality in shape optimization. Our approach is based on Rosen's gradient projection method, which incorporates mesh quality constraints into the shape optimization problem. The proposed constraints bound the angles of triangular and solid angles of tetrahedral mesh cells and, thus, also bound the quality of these mesh cells. The method treats these constraints by projecting the search direction to the linear subspace of the currently active constraints. Additionally, only slight modifications to the usual line search procedure are required to ensure the feasibility of the method. We present our method for two- and three-dimensional simplicial meshes. We investigate the proposed approach numerically for the drag minimization of an obstacle in a two-dimensional flow and for the large-scale, three-dimensional optimization of a structured packing used in a distillation column. Our results show that the proposed method is indeed capable of guaranteeing a minimum mesh quality for both academic examples and challenging industrial applications. Particularly, our approach allows the shape optimization of extremely complex structures while ensuring that the mesh quality does not deteriorate.

Free-form shape optimization techniques are investigated to improve the separation efficiency of structured packings in laboratory-scale distillation columns. A simplified simulation model based on computational fluid dynamics (CFD) for the mass transfer in the distillation column is used and a corresponding shape optimization problem is formulated. The goal of the optimization is to increase the mass transfer in the column by changing the packing's shape, which has been previously used as criterion for increasing the separation efficiency of the column. The computational shape optimization yields promising results, with an increased mass transfer of nearly 20 %. For validation, the resulting optimized shape is additively manufactured using 3D-printing and investigated experimentally. The experimental results are in good agreement with the performance improvement predicted by the computational model, yielding an increase in separation efficiency of around 20 %.

Topology optimization problems usually feature multiple local minimizers. To guarantee convergence to local minimizers that perform best globally or to find local solutions that are desirable for practical applications due to easy manufacturability or aesthetic designs, it is important to compute multiple local minimizers of topology optimization problems. Existing methods typically rely on Newton-type solvers during the optimization process, which makes them unsuitable for sensitivity-based topology optimization. In this paper, we introduce a novel deflation approach to systematically find multiple local minimizers of general topology optimization problems. The approach is based on a penalization of previously found local solutions in the objective. We validate our approach on the so-called two-pipes five-holes example. Finally, we introduce a model for the topology optimization of bipolar plates of hydrogen electrolysis cells and demonstrate that our deflation approach enables the discovery of novel designs for such plates.

Diazo compounds are gathering interest for their potential in promoting greener synthesis routes. We investigate, at a lab-scale, the continuous synthesis of diazo acetonitrile (DAN) using a micro-structured flow reactor and a flow reaction calorimeter. Data concerning DAN formation in the former, and relative to reaction heat and gas flow rate in the latter, are collected. We present both a physical and a grey-box simulation model, both of which are calibrated to our measurements. Both models provide valuable insights into the DAN synthesis. The grey-box approach is useful to incorporate the complex chemical reaction pathways for DAN synthesis and decomposition that are currently hard to address with the physical model.

We consider the shape optimization of flow fields for electrochemical cells. Our goal is to improve the cell by modifying the shape of its flow field. To do so, we introduce simulation models of the flow field with and without the porous transport layer. The latter is less detailed and used for shape optimization, whereas the former is used to validate our obtained results. We propose three objective functions based on the uniformity of the flow and residence time as well as the wall shear stress. After considering the respective optimization problems separately, we use techniques from multi-criteria optimization to treat the conflicting objective functions systematically. Our results highlight the potential of our approach for generating novel flow field designs for electrochemical cells.

In this paper we consider the topology optimization for a bipolar plate of a hydrogen electrolysis cell. We present a model for the bipolar plate using the Stokes equation with an additional drag term, which models the influence of fluid and solid regions. Furthermore, we derive a criterion for a uniform flow distribution in the bipolar plate. To obtain shapes that are well-manufacturable, we introduce a novel smoothing technique for the fluid velocity. Finally, we present some numerical results and investigate the influence of the smoothing on the obtained shapes.

Meshfree Lagrangian frameworks for free surface flow simulations do not conserve fluid volume. Meshfree particle methods like SPH are not mimetic, in the sense that discrete mass conservation does not imply discrete volume conservation. On the other hand, meshfree collocation methods typically do not use any notion of mass. As a result, they are neither mass conservative nor volume conservative at the discrete level. In this paper, we give an overview of various sources of conservation errors across different meshfree methods. The present work focuses on one specific issue: unreliable volume and mass definitions. We introduce the concept of representative masses and densities, which are essential for accurate post-processing especially in meshfree collocation methods. Using these, we introduce an artificial compression or expansion in the fluid to rectify errors in volume conservation. Numerical experiments show that the introduced frameworks significantly improve volume conservation behaviour, even for complex industrial test cases such as automotive water crossing.

Laser-induced interstitial thermotherapy (LITT) is applied to ex-vivo porcine livers. An artificial blood vessel is used to study the cooling effect of larger blood vessels in proximity to the ablation zone. The same setting is simulated using a model based on partial differential equations (PDEs) for temperature, radiation, and tissue damage. The simulated temperature distributions are compared to temperature data obtained from MR thermometry. The study shows that the quality and resolution of the thermometry data is sufficient to validate and improve modeling approaches. Furthermore, the data can be used to identify missing model parameters as well as the exact placement of the laser applicator in relation to the imaging plane., Comment: arXiv admin note: text overlap with arXiv:1910.12515

We consider the optimization of a chemical microchannel reactor by means of PDE constrained optimization techniques, using the example of the Sabatier reaction. To model the chemically reacting flow in the microchannels, we introduce a three- and a one-dimensional model. As these are given by strongly coupled and highly nonlinear systems of partial differential equations (PDEs), we present our software package cashocs which implements the adjoint approach and facilitates the numerical solution of the subsequent optimization problems. We solve a parameter identification problem numerically to determine necessary kinetic parameters for the models from experimental data given in the literature. The obtained results show excellent agreement to the measurements. Finally, we present two optimization problems for optimizing the reactor's product yield. First, we use a tracking-type cost functional to maximize the reactant conversion, keep the flow rate of the reactor fixed, and use its wall temperature as optimization variable. Second, we consider the wall temperature and the inlet gas velocity as optimization variables, use an objective functional for maximizing the flow rate in the reactor, and ensure the quality of the product by means of a state constraint. The results obtained from solving these problems numerically show great potential for improving the design of the microreactor.

We analyze the theoretical framework of a shape optimization problem for a microchannel cooling system. To this end, a cost functional based on the tracking of absorbed energy by the cooler as well as some desired flow on a subdomain of the cooling system is introduced. The flow and temperature of the coolant are modeled by a Stokes system coupled to a convection diffusion equation. We prove the well-posedness of this model on a domain transformed by the speed method. Further, we rigorously prove that the cost functional of our optimization problem is shape differentiable and calculate its shape derivative by means of a recent material derivative free adjoint approach.

We model a microchannel cooling system and consider the optimization of its shape by means of shape calculus. A three-dimensional model covering all relevant physical effects and three reduced models are introduced. The latter are derived via a homogenization of the geometry in 3D and a transformation of the three-dimensional models to two dimensions. A shape optimization problem based on the tracking of heat absorption by the cooler and the uniform distribution of the flow through the microchannels is formulated and adapted to all models. We present the corresponding shape derivatives and adjoint systems, which we derived with a material derivative free adjoint approach. To demonstrate the feasibility of the reduced models, the optimization problems are solved numerically with a gradient descent method. A comparison of the results shows that the reduced models perform similarly to the original one while using significantly less computational resources.

Laser-induced thermotherapy (LITT) is a minimally invasive method causing tumor destruction due to heat ablation and coagulative effects. Computer simulations can play an important role to assist physicians with the planning and monitoring of the treatment. Our recent study with ex-vivo porcine livers has shown that the vaporization of the water in the tissue must be taken into account when modeling LITT. We extend the model used for simulating LITT to account for vaporization using two different approaches. Results obtained with these new models are then compared with the measurements from the original study.

Using PDE-constrained optimization we introduce a parameter identification approach which can identify the blood perfusion rate from MR thermometry data obtained during the treatment with laser-induced thermotherapy (LITT). The blood perfusion rate, i.e., the cooling effect induced by blood vessels, can be identified during the first stage of the treatment. This information can then be used by a simulation to monitor and predict the ongoing treatment. The approach is tested with synthetic measurements with and without artificial noise as input data.

In this paper we consider a shape optimization problem for the minimization of the erosion, that is caused by the impact of inert particles onto the walls of a bended pipe. Using the continuous adjoint approach, we formally compute the shape derivative of the optimization problem, which is based on a one-way coupled, fully Eulerian description of a monodisperse particle jet, that is transported in a carrier fluid. We validate our approach by numerically optimizing a three-dimensional pipe segment with respect to a single particle species using a gradient descent method, and show, that the erosion rates on the optimized geometry are reduced with respect to the initial bend for a broader range of particle Stokes numbers.

We present a general numerical approach to shape optimization with state constraints for 2-dimensional geometries, without relaxing the constraints. To do this we reformulate the problem on a fixed reference domain using a conformal pull-back. The shape dependence is then hidden in a conformal parameter, which appears as a coefficient in the differential operators. The problem on the reference domain can be discretized, leading to an NLP which can be handled using existing solvers. Furthermore, we deal with the question how constraints on the conformal parameter can be used to preserve characteristic features of the geometry. We introduce this approach with the help of a Stokes flow, where the task is finding a shape such that the wall shear stress is uniformly close to some given target.

We study the controllability of linearized shape-dependent operators for flow problems. The first operator is a mapping from the shape of the computational domain to the tangential wall velocity of the potential flow problem and the second operator maps to the wall shear stress of the Stokes problem. We derive linearizations of these operators, provide their well-posedness and finally show approximate controllability. The controllability of the linearization shows in what directions the observable can be changed by applying infinitesimal shape deformations.