Search

This work presents a comprehensive discretization theory for abstract linear operator equations in Banach spaces. The fundamental starting point of the theory is the idea of residual minimization in dual norms and its inexact version using discrete dual norms. It is shown that this development, in the case of strictly convex reflexive Banach spaces with strictly convex dual, gives rise to a class of nonlinear Petrov-Galerkin methods and, equivalently, abstract mixed methods with monotone nonlinearity. Under the Fortin condition, we prove discrete stability and quasi-optimal convergence of the abstract inexact method, with constants depending on the geometry of the underlying Banach spaces. The theory generalizes and extends the classical Petrov-Galerkin method as well as existing residual-minimization approaches, such as the discontinuous Petrov-Galerkin method. [ABSTRACT FROM AUTHOR]

The travel time functional measures the time taken for a particle trajectory to travel from a given initial position to the boundary of the domain. Such evaluation is paramount in the postclosure safety assessment of deep geological storage facilities for radioactive waste where leaked, nonsorbing solutes can be transported to the surface of the site by the surrounding groundwater. The accurate simulation of this transport can be attained using standard dual-weighted-residual techniques to derive goal-oriented a posteriori error bounds. This work provides a key aspect in obtaining a suitable error estimate for the travel time functional: the evaluation of its Gateaux derivative. A mixed finite element method is implemented to approximate Darcy's equations, and numerical experiments are presented to test the performance of the proposed error estimator. In particular, we consider a test case inspired by the Sellafield site located in Cumbria, UK. [ABSTRACT FROM AUTHOR]

The efficient approximation of parametric PDEs is of tremendous importance in science and engineering. In this paper, we show how one can train Galerkin discretizations to efficiently learn quantities of interest of solutions to a parametric PDE. The central component in our approach is an efficient neural-network-weighted Minimal-Residual formulation, which, after training, provides Galerkin-based approximations in standard discrete spaces that have accurate quantities of interest, regardless of the coarseness of the discrete space. [ABSTRACT FROM AUTHOR]

Recent developments in the context of minimum residual finite element methods are paving the way for designing quasi-optimal discretization methods in non-standard function spaces, such as q-type Sobolev spaces. For q → 1, these methods have demonstrated huge potential in avoiding the notorious Gibbs phenomena, i.e., the occurrence of spurious non-physical oscillations near thin layers and jump discontinuities. In this work we provide theoretical results that explain some of these numerical observations. In particular, we investigate the Gibbs phenomena for q-best approximations of discontinuities in finite element spaces with 1 ≤ q < ∞. We prove sufficient conditions on meshes in one and two dimensions such that over- and undershoots vanish in the limit q → 1. Moreover, we include examples of meshes such that Gibbs phenomena remain present even for q = 1 and demonstrate that our results can be used to design meshes so as to eliminate the Gibbs phenomenon. [ABSTRACT FROM AUTHOR]

We introduce the concept of machine-learning minimal-residual (ML-MRes) finite element discretizations of partial differential equations (PDEs), which resolve quantities of interest with striking accuracy, regardless of the underlying mesh size. The methods are obtained within a machine-learning framework during which the parameters defining the method are tuned against available training data. In particular, we use a provably stable parametric Petrov–Galerkin method that is equivalent to a minimal-residual formulation using a weighted norm. While the trial space is a standard finite element space, the test space has parameters that are tuned in an off-line stage. Finding the optimal test space therefore amounts to obtaining a goal-oriented discretization that is completely tailored towards the quantity of interest. We use an artificial neural network to define the parametric family of test spaces. Using numerical examples for the Laplacian and advection equation in one and two dimensions, we demonstrate that the ML-MRes finite element method has superior approximation of quantities of interest even on very coarse meshes. [ABSTRACT FROM AUTHOR]

In this continuum theory, we propose a mathematical framework to study the mechanical interplay of bulk-surface materials undergoing deformation and phase segregation. To this end, we devise a principle of virtual powers with a bulk-surface dynamics, which is postulated on a material body P where the boundary ∂ P may lose smoothness, that is, the normal field may be discontinuous on an edge ∂ 2 P. The final set of equations somewhat resemble the Navier–Stokes–Cahn–Hilliard equation for the bulk and the surface. Aside from the systematical treatment based on a specialized version of the virtual power principle and free-energy imbalances for bulk-surface theories, we consider two additional ingredients: an explicit dependency of the apparent surface density on the surface thickness and mixed boundary conditions for the velocity, chemical potential, and microstructure. • A mathematical framework for the mechanical interplay of bulk-surface materials. • Explicit dependency of the apparent surface density on the surface thickness. • A principle of virtual powers with bulk-surface dynamics. • Bulk-surface Lyapunov decay relations. [ABSTRACT FROM AUTHOR]

In this article we consider the numerical approximation of the convection-diffusion-reaction equation. One of the main challenges of designing a numerical method for this problem is that boundary layers occurring in the convection-dominated case can lead to non-physical oscillations in the numerical approximation, often referred to as Gibbs phenomena. The idea of this article is to consider the approximation problem as a residual minimization in dual norms in L q -type Sobolev spaces, with 1 < q < ∞. We then apply a non-standard, non-linear Petrov–Galerkin discretization, that is applicable to reflexive Banach spaces such that the space itself and its dual are strictly convex. Similar to discontinuous Petrov–Galerkin methods, this method is based on minimizing the residual in a dual norm. Replacing the intractable dual norm by a suitable discrete dual norm gives rise to a non-linear inexact mixed method. This generalizes the Petrov–Galerkin framework developed in the context of discontinuous Petrov–Galerkin methods to more general Banach spaces. For the convection–diffusion–reaction equation, this yields a generalization of a similar approach from the L 2 -setting to the L q -setting. A key advantage of considering a more general Banach space setting is that, in certain cases, the oscillations in the numerical approximation vanish as q tends to 1, as we will demonstrate using a few simple numerical examples. [ABSTRACT FROM AUTHOR]

We analyze the wave speed of the Proliferation Invasion Hypoxia Necrosis Angiogenesis (PIHNA) model that was previously created and applied to simulate the growth and spread of glioblastoma (GBM), a particularly aggressive primary brain tumor. We extend the PIHNA model by allowing for different hypoxic and normoxic cell migration rates and study the impact of these differences on the wave-speed dynamics. Through this analysis, we find key variables that drive the outward growth of the simulated GBM. We find a minimum tumor wave-speed for the model; this depends on the migration and proliferation rates of the normoxic cells and is achieved under certain conditions on the migration rates of the normoxic and hypoxic cells. If the hypoxic cell migration rate is greater than the normoxic cell migration rate above a threshold, the wave speed increases above the predicted minimum. This increase in wave speed is explored through an eigenvalue and eigenvector analysis of the linearized PIHNA model, which yields an expression for this threshold. The PIHNA model suggests that an inherently faster-diffusing hypoxic cell population can drive the outward growth of a GBM as a whole, and that this effect is more prominent for faster-proliferating tumors that recover relatively slowly from a hypoxic phenotype. The findings presented here act as a first step in enabling patient-specific calibration of the PIHNA model. [ABSTRACT FROM AUTHOR]

We present an adaptive methodology for the solution of (linear and) nonlinear time dependent problems that is especially tailored for massively parallel computations. The basic concept is to solve for large blocks of space-time unknowns instead of marching sequentially in time. The methodology is a combination of a computationally efficient implementation of a parallel-in-space-time finite element solver coupled with a posteriori space-time error estimates and a parallel mesh generator. While we focus on spatial adaptivity in this work, the methodology enables simultaneous adaptivity in both space and time domains. We explore this basic concept in the context of a variety of time steppers including Θ-schemes and backward difference formulas. We specifically illustrate this framework with applications involving time dependent linear, quasi-linear, and semilinear diffusion equations. We focus on investigating how the coupled space-time refinement indicators for this class of problems affect spatial adaptivity. Finally, we show good scaling behavior up to 150,000 processors on the NCSA Blue Waters machine. This conceptually simple methodology enables scaling on next generation multicore machines by simultaneously solving for a large number of timesteps, and reducing computational overhead by locally refining spatial blocks that can track localized features. This methodology also opens up the possibility of efficiently incorporating adjoint equations for error estimators and inverse design problems, since blocks of space-time are simultaneously solved and stored in memory. [ABSTRACT FROM AUTHOR]

There is tremendous potential in using neural networks to optimize numerical methods. In this paper, we introduce and analyze a framework for the neural optimization of discrete weak formulations , suitable for finite element methods. The main idea of the framework is to include a neural-network function acting as a control variable in the weak form. Finding the neural control that (quasi-) minimizes a suitable cost (or loss) functional, then yields a numerical approximation with desirable attributes. In particular, the framework allows in a natural way the incorporation of known data of the exact solution, or the incorporation of stabilization mechanisms (e.g., to remove spurious oscillations). The main result of our analysis pertains to the well-posedness and convergence of the associated constrained-optimization problem. In particular, we prove under certain conditions, that the discrete weak forms are stable, and that quasi-minimizing neural controls exist, which converge quasi-optimally. We specialize the analysis results to Galerkin, least squares and minimal-residual formulations, where the neural-network dependence appears in the form of suitable weights. Elementary numerical experiments support our findings and demonstrate the potential of the framework. [ABSTRACT FROM AUTHOR]

We provide an abstract framework for optimal goal-oriented adaptivity for finite element methods and boundary element methods in the spirit of [C. Carstensen et al., Comput. Math. Appl., 67 (2014), pp. 1195-1253]. We prove that this framework covers standard discretizations of general second-order linear elliptic PDEs and hence generalizes available results [R. Becker, E. Estecahandy, and D. Trujillo, SIAM J. Numer. Anal., 49 (2011), pp. 2451-2469, M. S. Mommer and R. Stevenson, SIAM J. Numer. Anal., 47 (2009), pp. 861-886] beyond the Poisson equation. [ABSTRACT FROM AUTHOR]

One of the main approaches to increase the surface area of a substrate is through depositing a film of a porous materials such as Zeolite imidazole framework (ZIF). ZIF films have shown surpassing capabilities because of their zeolite-like features, including porosity, homogeneous pore size, structural tunability and remarkable thermal and chemical stability. Many methods have been proposed and tested to form such films. One of the techniques that have been documented is electrosynthesis which is considered to be the most practical, quick, and mildly conditioned. In this study, ZIF-67 films were cathodically electrodeposited on an electrically conductive Indium Tin Oxide (ITO) coated Polyethylene Terephthalate (PET) substrates. Unlike previous reports, in this study, water was used as a solvent. In addition to this, effect of crucial operating parameters such as applied potential, molar ratio of reactants and solution pH, on the formation of ZIF-67, was investigated for the first time. It was found that increasing the applied potential, increased the surface coverage and decreased the formed ZIF-67 crystal size. Changing the molar ratio between the organic ligand and the metal salt had a profound influence on the formed phase and crystal shape. It was also found that at neutral and mildly basic solution pH, ZIF-67 could not be formed. Also, statistical analyses were carried out showing low p-values (≪0.05), expressing strong relation between variables and robustness and reliability of the data collected in this study. Finally, mathematical expressions were fitted to experimental data to reveal the relation between applied potential, molar ratios of reactants, pH and conductivity of solutions, surface coverage and crystal size. This study revealed that surface coverage, crystal shape and size can be controlled by manipulating operating conditions. Cathodic electrodeposition of ZIF-67 films in three-electrodes cell. [Display omitted] • Cathodic electrodeposition of ZIF-67 using water. • Parametric study effect on crystal size and surface coverage of ZIF-67 films. • Increasing applied potential increased surface coverage and decreased crystal size. • Linker to metal molar ratio has a profound effect on crystal shape and size. [ABSTRACT FROM AUTHOR]

Glioblastoma (GBM) is the most aggressive primary brain tumor with a short median survival. Tumor recurrence is a clinical expectation of this disease and usually occurs along the resection cavity wall. However, previous clinical observations have suggested that in cases of ischemia following surgery, tumors are more likely to recur distally. Through the use of a previously established mechanistic model of GBM, the Proliferation Invasion Hypoxia Necrosis Angiogenesis (PIHNA) model, we explore the phenotypic drivers of this observed behavior. We have extended the PIHNA model to include a new nutrient-based vascular efficiency term that encodes the ability of local vasculature to provide nutrients to the simulated tumor. The extended model suggests sensitivity to a hypoxic microenvironment and the inherent migration and proliferation rates of the tumor cells are key factors that drive distal recurrence. [ABSTRACT FROM AUTHOR]

Abstract Goal-oriented adaptivity is a powerful tool to accurately approximate physically relevant solution features for partial differential equations. In time dependent problems, we seek to represent the error in the quantity of interest as an integral over the whole space–time domain. A full space–time variational formulation allows such representation. Most authors employ implicit time marching schemes to perform goal-oriented adaptivity as it is known that they can be reinterpreted as Galerkin methods. In this work, we consider variational forms for explicit methods in time. We derive an appropriate error representation and propose a goal-oriented adaptive algorithm in space. For that, we derive the forward Euler method in time employing a discontinuous-in-time Petrov–Galerkin formulation. In terms of time domain adaptivity, we impose the Courant–Friedrichs–Lewy condition to ensure the stability of the method. We provide some numerical results in 1D space + time for the diffusion and advection–diffusion equations to show the performance of the proposed explicit-in-time goal-oriented adaptive algorithm. [ABSTRACT FROM AUTHOR]