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Numerical Analysis of a Finite Volume Scheme for Charge Transport in Perovskite Solar Cells
No full textIn this paper, we consider a drift-diffusion charge transport model for perovskite solar cells, where electrons and holes may diffuse linearly (Boltzmann approximation) or nonlinearly (e.g., due to Fermi–Dirac statistics). To incorporate volume exclusion effects, we rely on the Fermi–Dirac integral of order -1 when modeling moving anionic vacancies within the perovskite layer, which is sandwiched between electron and hole transport layers. After nondimensionalization, we first prove a continuous entropy-dissipation inequality for the model. Then, we formulate a corresponding two-point flux finite volume scheme on Voronoi meshes and show an analogous discrete entropy-dissipation inequality. This inequality helps us to show the existence of a discrete solution of the nonlinear discrete system with the help of a corollary of Brouwer’s fixed point theorem and the minimization of a convex functional. Finally, we verify our theoretically proven properties numerically, simulate a realistic device setup and show exponential decay in time with respect to the error as well as a physically and analytically meaningful relative entropy
Decentralized Convex Optimization on Time-Varying Networks with Application to Wasserstein barycenters
No full textInspired by recent advances in distributed algorithms for approximating Wasserstein barycenters, we propose a novel distributed algorithm for this problem. The main novelty is that we consider time-varying computational networks, which are motivated by examples when only a subset of sensors can observe each time step, and yet, the goal is to average signals (e.g., satellite pictures of some area) by approximating their barycenter. We embed this problem into a class of non-smooth dual-friendly distributed optimization problems over time-varying networks and develop a first-order method for this class. We prove non-asymptotic accelerated in the sense of Nesterov convergence rates and explicitly characterize their dependence on the parameters of the network and its dynamics. In the experiments, we demonstrate the efficiency of the proposed algorithm when applied to the Wasserstein barycenter problem
Convergence of the method of rigorous coupled-wave analysis for the diffraction by two-dimensional periodic surface structures
Get PDFThe scattering matrix algorithm is a popular numerical method to simulate the diffraction of optical waves by periodic surfaces. The computational domain is divided into horizontal slices and, by a domain decomposition method coupling neighbour slices over the common interface via scattering data, a clever recursion is set up to compute an approximate operator, mapping incoming waves into outgoing. Combining this scattering matrix algorithm with numerical schemes inside the slices, methods like rigorous coupled wave analysis and Fourier modal methods were designed. The key for the analysis is the scattering problem over the slices. These are scattering problems with a radiation condition generalized for inhomogeneous cover and substrate materials and were first analyzed in [7]. In contrast to [7], where the scattering matrix algorithm for transverse electric polarization was treated without full discretization (no approximation by truncated Fourier series), we discuss the more challenging case of transverse magnetic polarization and look at the convergence of the fully-discretized scheme, i.e., at the rigorous coupled wave analysis for a fixed slicing into layers with vertically invariant optical index
A model framework for ion channels with selectivity filters based on continuum non-equilibrium thermodynamics
Get PDFA mathematical model framework to describe ion transport in nanopores is presented. The model is based on non-equilibrium thermodynamics and considers finite size effects, solvation phenomena as well as the electrical charges of membrane surfaces and channel proteins. Par- ticular emphasis is placed on the consistent modelling of the selectivity filter in the pore. It is treated as an embedded domain in which the constituents can change their chemical properties. The diffusion process through the filter is governed by an independent diffusion coefficient and at the interfaces, de- and resolvation reactions are introduced as Neumann interface conditions. The evolution of the molar densities is described by drift-diffusion equations, where the fluxes depend on the gradient of the chemical potentials and the electric force. The chemical potentials depend on the molar fractions and on the pressure in the electrolyte and accounts for solvation effects. The framework allows the calculation of current-voltage relations for a variety of chan- nel properties and ion concentrations. We compare our model framework to experimental results for calcium-selective ion channels and show the general validity of our approach. Our parameter studies show that calcium and sodium currents are proportional to the surface charge in the se- lectivity filter and to the diffusion coefficients of the ions. Moreover, they show that the negative charges inside the pore have a decisive influence on the selectivity of divalent over monovalent ions
Importance of Satisfying Thermodynamic Consistency in Optoelectronic Device Simulations for High Carrier Densities
No full textWe show the importance of using a thermodynamically consistent flux discretization when describing drift–diffusion processes within light emitting diode simulations. Using the classical Scharfetter–Gummel scheme with Fermi–Dirac statistics is an example of such an inconsistent scheme. In this case, for an (In,Ga)N multi quantum well device, the Fermi levels show an unphysical hump within the quantum well regions. This result originates from neglecting diffusion enhancement associated with Fermi–Dirac statistics in the numerical flux approximation. For a thermodynamically consistent scheme, such as the SEDAN scheme, the humps in the Fermi levels disappear. We show that thermodynamic inconsistency has far reaching implications on the current–voltage curves and recombination rates
FSSH-2: Fewest Switches Surface Hopping with robust switching probability
Get PDFThis study introduces the FSSH-2 scheme, a redefined and numerically stable adiabatic Fewest Switches Surface Hopping (FSSH) method. It reformulates the standard FSSH hopping probability without non-adiabatic coupling vectors and allows for numerical time integration with larger step sizes. The advantages of FSSH-2 are demonstrated by numerical experiments for five different model systems in one and two spatial dimensions with up to three electronic states
Optimal temperature distribution for a nonisothermal Cahn--Hilliard system in two dimensions with source term and double obstacle potential
No full textIn this note, we study the optimal control of a nonisothermal phase field system of Cahn--Hilliard type that constitutes an extension of the classical Caginalp model for nonisothermal phase transitions with a conserved order parameter. It couples a Cahn--Hilliard type equation with source term for the order parameter with the universal balance law of internal energy. In place of the standard Fourier form, the constitutive law of the heat flux is assumed in the form given by the theory developed by Green and Naghdi, which accounts for a possible thermal memory of the evolution. This has the consequence that the balance law of internal energy becomes a second-order in time equation for the thermal displacement or freezing index, that is, a primitive with respect to time of the temperature. Another particular feature of our system is the presence of the source term in the equation for the order parameter, which entails further mathematical difficulties because the mass conservation of the order parameter is no longer satisfied. In this paper, we study the case that the double-well potential driving the evolution of the phase transition is given by the nondifferentiable double obstacle potential, thereby complementing recent results obtained for the differentiable cases of regular and logarithmic potentials. Besides existence results, we derive first-order necessary optimality conditions for the control problem. The analysis is carried out by employing the so-called deep quench approximation in which the nondifferentiable double obstacle potential is approximated by a family of potentials of logarithmic structure for which meaningful first-order necessary optimality conditions in terms of suitable adjoint systems and variational inequalities are available. Since the results for the logarithmic potentials crucially depend on the validity of the so-called strict separation property which is only available in the spatially two-dimensional situation, our whole analysis is restricted to the two-dimensional case
Influence of Scattering Effects on the Interaction between Longitudinal Modes in Laser Diodes
No full textA predictive model of scattering processes in semiconductor lasers is derived, enabling us to model relaxation processes starting from well-known parameters such as the dielectric constant. The resulting effective mode interaction terms are explicitly calculated for an (InGa)N quantum well using Coulomb scattering. In contrast to the method used so far to model mode competi- tion phenomena in Fabry--Pérot type laser diodes, the model correctly includes e.g. accelerated scattering at higher densities or temperatures and eliminates the scattering rate as an unknown parameter. The effective mode interaction term derived in this work can be used for the simulation of the mode dynamics in various laser diode types, for example broad area laser diodes, where multiple transversal and longitudinal modes are active. Thus, our model offers an increased pre- dictability and improved modelling of switch-on behavior
Automated Discovery of Interpretable Hyperelastic Material Models for Human Brain Tissue with EUCLID
No full textWe propose an automated computational algorithm for simultaneous model selection and parameter identification for the hyperelastic mechanical characterization of human brain tissue. Following the motive of the recently proposed computational framework EUCLID (Efficient Unsupervised Constitutive Law Identitication and Discovery) and in contrast to conventional parameter calibration methods, we construct an extensive set of candidate hyperelastic models, i.e., a model library including popular models known from the literature, and develop a computational strategy for automatically selecting a model from the library that conforms to the available experimental data while being represented as an interpretable symbolic mathematical expression. This computational strategy comprises sparse regression, i.e., a regression problem that is regularized by a sparsity promoting penalty term that filters out irrelevant models from the model library, and a clustering method for grouping together highly correlated and thus redundant features in the model library. The model selection procedure is driven by labelled data pairs stemming from mechanical tests under different deformation modes, i.e., uniaxial compression/tension and simple torsion, and can thus be interpreted as a supervised counterpart to the originally proposed EUCLID that is informed by full-field displacement data and global reaction forces. The proposed method is verified on synthetical data with artificial noise and validated on experimental data acquired through mechanical tests of human brain specimens, proving that the method is capable of discovering hyperelastic models that exhibit both high fitting accuracy to the data as well as concise and thus interpretable mathematical representations
Differentiability Properties for Boundary Control of Fluid-Structure Interactions of Linear Elasticity with Navier-Stokes Equations with Mixed-Boundary Conditions in a Channel
No full textIn this paper we consider a fluid-structure interaction problem given by the steady Navier Stokes equations coupled with linear elasticity taken from [Lasiecka, Szulc, and Zochoswki, Nonl. Anal.: Real World Appl., 44, 2018]. An elastic body surrounded by a liquid in a rectangular domain is deformed by the flow which can be controlled by the Dirichlet boundary condition at the inlet. On the walls along the channel homogeneous Dirichlet boundary conditions and on the outflow boundary do-nothing conditions are prescribed. We recall existence results for the nonlinear system from that reference and analyze the control to state mapping generaziling the results of [Wollner and Wick, J. Math. Fluid Mech., 21, 2019] to the setting of the nonlinear Navier-Stokes equation for the fluid and the situation of mixed boundary conditions in a domain with corners