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- ItemGlobal existence analysis of energy-reaction-diffusion systems(Berlin : Weierstraß-Institut für Angewandte Analysis und Stochastik, 2021) Fischer, Julian; Hopf, Katharina; Kniely, Michael; Mielke, AlexanderWe establish global-in-time existence results for thermodynamically consistent reaction-(cross-)diffusion systems coupled to an equation describing heat transfer. Our main interest is to model species-dependent diffusivities, while at the same time ensuring thermodynamic consistency. A key difficulty of the non-isothermal case lies in the intrinsic presence of cross-diffusion type phenomena like the Soret and the Dufour effect: due to the temperature/energy dependence of the thermodynamic equilibria, a nonvanishing temperature gradient may drive a concentration flux even in a situation with constant concentrations; likewise, a nonvanishing concentration gradient may drive a heat flux even in a case of spatially constant temperature. We use time discretisation and regularisation techniques and derive a priori estimates based on a suitable entropy and the associated entropy production. Renormalised solutions are used in cases where non-integrable diffusion fluxes or reaction terms appear.
- ItemModeling of chemical reaction systems with detailed balance using gradient structures(Berlin : Weierstraß-Institut für Angewandte Analysis und Stochastik, 2020) Maas, Jan; Mielke, AlexanderWe consider various modeling levels for spatially homogeneous chemical reaction systems, namely the chemical master equation, the chemical Langevin dynamics, and the reaction-rate equation. Throughout we restrict our study to the case where the microscopic system satisfies the detailed-balance condition. The latter allows us to enrich the systems with a gradient structure, i.e. the evolution is given by a gradient-flow equation. We present the arising links between the associated gradient structures that are driven by the relative entropy of the detailed-balance steady state. The limit of large volumes is studied in the sense of evolutionary Γ-convergence of gradient flows. Moreover, we use the gradient structures to derive hybrid models for coupling different modeling levels.
- ItemOn the Darwin--Howie--Whelan equations for the scattering of fast electrons described by the Schrödinger equation(Berlin : Weierstraß-Institut für Angewandte Analysis und Stochastik, 2020) Koprucki, Thomas; Maltsi, Anieza; Mielke, AlexanderThe Darwin-Howie-Whelan equations are commonly used to describe and simulate the scattering of fast electrons in transmission electron microscopy. They are a system of infinitely many envelope functions, derived from the Schrödinger equation. However, for the simulation of images only a finite set of envelope functions is used, leading to a system of ordinary differential equations in thickness direction of the specimen. We study the mathematical structure of this system and provide error estimates to evaluate the accuracy of special approximations, like the two-beam and the systematic-row approximation.
- ItemSymmetries in TEM imaging of crystals with strain(Berlin : Weierstraß-Institut für Angewandte Analysis und Stochastik, 2022) Koprucki, Thomas; Maltsi, Anieza; Mielke, AlexanderTEM images of strained crystals often exhibit symmetries, the source of which is not always clear. To understand these symmetries we distinguish between symmetries that occur from the imaging process itself and symmetries of the inclusion that might affect the image. For the imaging process we prove mathematically that the intensities are invariant under specific transformations. A combination of these invariances with specific properties of the strain profile can then explain symmetries observed in TEM images. We demonstrate our approach to the study of symmetries in TEM images using selected examples in the field of semiconductor nanostructures such as quantum wells and quantum dots.
- ItemTraveling fronts in a reaction-diffusion equation with a memory term(Berlin : Weierstraß-Institut für Angewandte Analysis und Stochastik, 2021) Mielke, Alexander; Reichelt, SinaBased on a recent work on traveling waves in spatially nonlocal reaction-diffusion equations, we investigate the existence of traveling fronts in reaction-diffusion equations with a memory term. We will explain how such memory terms can arise from reduction of reaction-diffusion systems if the diffusion constants of the other species can be neglected. In particular, we show that two-scale homogenization of spatially periodic systems can induce spatially homogeneous systems with temporal memory. The existence of fronts is proved using comparison principles as well as a reformulation trick involving an auxiliary speed that allows us to transform memory terms into spatially nonlocal terms. Deriving explicit bounds and monotonicity properties of the wave speed of the arising traveling front, we are able to establish the existence of true traveling fronts for the original problem with memory. Our results are supplemented by numerical simulations.
- ItemCoarse-graining via EDP-convergence for linear fast-slow reaction systems(Berlin : Weierstraß-Institut für Angewandte Analysis und Stochastik, 2019) Mielke, Alexander; Stephan, ArturWe consider linear reaction systems with slow and fast reactions, which can be interpreted as master equations or Kolmogorov forward equations for Markov processes on a finite state space. We investigate their limit behavior if the fast reaction rates tend to infinity, which leads to a coarse-grained model where the fast reactions create microscopically equilibrated clusters, while the exchange mass between the clusters occurs on the slow time scale. Assuming detailed balance the reaction system can be written as a gradient flow with respect to the relative entropy. Focusing on the physically relevant cosh-type gradient structure we show how an effective limit gradient structure can be rigorously derived and that the coarse-grained equation again has a cosh-type gradient structure. We obtain the strongest version of convergence in the sense of the Energy-Dissipation Principle (EDP), namely EDP-convergence with tilting.
- ItemBalanced-Viscosity solutions to infinite-dimensional multi-rate systems(Berlin : Weierstraß-Institut für Angewandte Analysis und Stochastik, 2021) Mielke, Alexander; Rossi, RiccardaWe consider generalized gradient systems with rate-independent and rate-dependent dissipation potentials. We provide a general framework for performing a vanishing-viscosity limit leading to the notion of parametrized and true Balanced-Viscosity solutions that include a precise description of the jump behavior developing in this limit. Distinguishing an elastic variable $u$ having a viscous damping with relaxation time $eps^alpha$ and an internal variable $z$ with relaxation time $eps$ we obtain different limits for the three cases $alpha in (0,1)$, $alpha=1$ and $alpha>1$. An application to a delamination problem shows that the theory is general enough to treat nontrivial models in continuum mechanics.
- ItemLeray--Hopf solutions to a viscoelastic fluid model with nonsmooth stress-strain relation(Berlin : Weierstraß-Institut für Angewandte Analysis und Stochastik, 2021) Eiter, Thomas; Hopf, Katharina; Mielke, AlexanderWe consider a fluid model including viscoelastic and viscoplastic effects. The state is given by the fluid velocity and an internal stress tensor that is transported along the flow with the Zaremba--Jaumann derivative. Moreover, the stress tensor obeys a nonlinear and nonsmooth dissipation law as well as stress diffusion. We prove the existence of global-in-time weak solutions satisfying an energy inequality under general Dirichlet conditions for the velocity field and Neumann conditions for the stress tensor.
- ItemMulti-dimensional modeling and simulation of semiconductor nanophotonic devices(Berlin : Weierstraß-Institut für Angewandte Analysis und Stochastik, 2019) Kantner, Markus; Höhne, Theresa; Koprucki, Thomas; Burger, Sven; Wünsche, Hans-Jürgen; Schmidt, Frank; Mielke, Alexander; Bandelow, UweSelf-consistent modeling and multi-dimensional simulation of semiconductor nanophotonic devices is an important tool in the development of future integrated light sources and quantum devices. Simulations can guide important technological decisions by revealing performance bottlenecks in new device concepts, contribute to their understanding and help to theoretically explore their optimization potential. The efficient implementation of multi-dimensional numerical simulations for computer-aided design tasks requires sophisticated numerical methods and modeling techniques. We review recent advances in device-scale modeling of quantum dot based single-photon sources and laser diodes by self-consistently coupling the optical Maxwell equations with semiclassical carrier transport models using semi-classical and fully quantum mechanical descriptions of the optically active region, respectively. For the simulation of realistic devices with complex, multi-dimensional geometries, we have developed a novel hp-adaptive finite element approach for the optical Maxwell equations, using mixed meshes adapted to the multi-scale properties of the photonic structures. For electrically driven devices, we introduced novel discretization and parameter-embedding techniques to solve the drift-diffusion system for strongly degenerate semiconductors at cryogenic temperature. Our methodical advances are demonstrated on various applications, including vertical-cavity surface-emitting lasers, grating couplers and single-photon sources.
- ItemMathematical modeling of semiconductors: From quantum mechanics to devices(Berlin : Weierstraß-Institut für Angewandte Analysis und Stochastik, 2019) Kantner, Markus; Mielke, Alexander; Mittnenzweig, Markus; Rotundo, NellaWe discuss recent progress in the mathematical modeling of semiconductor devices. The central result of this paper is a combined quantum-classical model that self-consistently couples van Roosbroeck's drift-diffusion system for classical charge transport with a Lindblad-type quantum master equation. The coupling is shown to obey fundamental principles of non-equilibrium thermodynamics. The appealing thermodynamic properties are shown to arise from the underlying mathematical structure of a damped Hamitlonian system, which is an isothermal version of so-called GENERIC systems. The evolution is governed by a Hamiltonian part and a gradient part involving a Poisson operator and an Onsager operator as geoemtric structures, respectively. Both parts are driven by the conjugate forces given in terms of the derivatives of a suitable free energy.