Multi-stage high order semi-Lagrangian schemes for incompressible flows in Cartesian geometries

Efficient transport algorithms are essential to the numerical resolution of incompressible fluid flow problems. Semi-Lagrangian methods are widely used in grid based methods to achieve this aim. The accuracy of the interpolation strategy then determines the properties of the scheme. We introduce a simple multi-stage procedure which can easily be used to increase the order of accuracy of a code based on multi-linear interpolations. This approach is an extension of a corrective algorithm introduced by Dupont \& Liu (2003, 2007). This multi-stage procedure can be easily implemented in existing parallel codes using a domain decomposition strategy, as the communications pattern is identical to that of the multi-linear scheme. We show how a combination of a forward and backward error correction can provide a third-order accurate scheme, thus significantly reducing diffusive effects while retaining a non-dispersive leading error term.Comment: 14 pages, 10 figure

Direct numerical simulation of multi-phase flow in complex media

Tesi en modalitat de compendi de publicacionsIn numerous applications, two-phase liquid-gas transport at sub-millimeter length scales plays a substantial role in the determination of the behavior of the system at hand. As its main application, the present work focuses on the polymer electrolyte membrane (PEM) fuel cells. Desirable performance and operational life-time of this class of high-throughput energy conversion devices requires an effective water management, which per se relies on proper prediction of the water-air transport mechanisms. Such two-phase flow involves interfacial forces and phenomena, like hysteresis, that are associated with the physicochemical properties the liquid, gas, and if present, the solid substrate. In this context, numerical modeling is a viable means to obtain valuable predictive understanding of the transport mechanisms, specially for cases that experimental analyses are complicated and/or prohibitively expensive. In this work, an efficient finite element/level-set framework is developed for three-dimensional simulation of two-phase flow. In order to achieve a robust solver for practical applications, the physical complexities are consistently included and the involved numerical issues are properly tackled; the pressure discontinuity at the liquid-gas interface is consistently captured by utilizing an enriched finite element space. The method is stabilized within the framework of variational multiscale stabilization technique. A novel treatment is further proposed for the small-cut instability problem. It is shown that the proposed model can provide accurate results minimizing the spurious currents. A robust technique is also developed in order to filter out the possible noises in the level-set field. It is shown that it is a key to prevent irregularities caused by the persistent remnant of the spurious currents. It is shown how the well-established contact-line models can be incorporated into the variational formulation. The importance of the inclusion of the sub-elemental hydrodynamics is also elaborated. The results presented in the present work rely on the combination of the linearized molecular kinetic and the hydrodynamic theories. Recalling the realistic behavior of liquids in contact with solid substrates, the contact--angle hysteresis phenomenon is taken into account by imposing a consistent pinning/unpinning mechanism developed within the framework of the level-set method. Aside from the main developments, a novel technique is also proposed to significantly improve the accuracy and minimize the the loss in the geometrical features of the interface during the level-set convection based on the back and forth error compensation correction (BFECC) algorithm. Within the context of this thesis, the numerical model is validated for various cases of gas bubble in a liquid and liquid droplets in a gas. For the latter scenario, besides free droplets, the accuracy of the proposed numerical method is assessed for capturing the dynamics droplets spreading on solid substrates. The performance of the model is then analyzed for the capturing the configuration of a water droplet on an inclined substrate in the presence the contact--angle hysteresis. The proposed method is finally employed to simulate the dynamics of a water droplet confined in a gas channel and exposed to air-flow.Existen numerosas aplicaciones industriales en las que transporte bifásico (líquido-gas) a escalas submilimétricas resulta crucial para la determinación del comportamiento del sistema en cuestión. Entre todas ellas, el presente trabajo se centra en las pilas de combustible con membrana de electrolito polimérico (PEMFC). El rendimiento deseable y la vida útil operativa de esta clase de dispositivos de conversión de energía de alto rendimiento requieren una gestión eficaz del agua (conocida como “water management”), que per se depende de la predicción adecuada de los mecanismos de transporte de agua y aire. Así pues, el análisis del flujo microfluídico de dos fases obliga considerar fuerzas y fenómenos interfaciales, tales como la histéresis, que están asociados con las propiedades fisicoquímicas del líquido, el gas y, si está presente, el sustrato sólido. En este contexto, la modelización numérica es una alternativa viable para obtener una predicción precisa de los mecanismos de transporte, especialmente en aquellos casos en los que los análisis experimentales son prohibitivos, ya sea por su complejidad o coste económico. En este trabajo, se desarrolla un marco eficiente, basado en la combinación del método de elementos finitos y el método de “level-set”, para la simulación tridimensional de flujos bifásicos. Con el fin de lograr una herramienta numérica robusta para aplicaciones prácticas, las complejidades físicas se incluyen consistentemente y los problemas numéricos involucrados se abordan adecuadamente. Concretamente, la discontinuidad de la presión en la interfaz líquido-gas se captura consistentemente utilizando un espacio de elementos finitos enriquecido. La estabilización del método se consigue mediante la introducción de la técnica de multiescalas variacionales. Asimismo, se propone también un tratamiento novedoso para el problema de la inestabilidad de tipo “small-cut”. Se muestra que el modelo propuesto puede proporcionar resultados precisos minimizando las corrientes espurias en la interfaz liquido-gas. Complementariamente, se presenta una nueva metodología para filtrar el ruido en el campo de “level-set”. Esta metodología resulta ser crucial para prevenir las irregularidades provocadas por el remanente persistente de las corrientes espurias. El comportamiento de la línea de contacto es considerado a través de la inclusión los modelos correspondientes en la formulación variacional. A este respecto, el presente trabajo aborda la importancia de la inclusión de la hidrodinámica subelemental. Los resultados presentados se basan en la combinación de la cinética molecular linealizada y las teorías hidrodinámicas. Para representación del comportamiento realista de los líquidos en contacto con sustratos sólidos, el fenómeno de histéresis del ángulo de contacto se tiene en cuenta imponiendo un mecanismo de anclado / desanclado consistente desarrollado en el marco del método de level-set. Aparte de los desarrollos principales, también se propone una técnica novedosa para la convección de la función ”level-set”. Ésta permite mejorar significativamente la precisión, minimizando a su vez la pérdida en las características geométricas de la interfaz asociadas al transporte. Esta nueva metodología está basada en el algoritmo de corrección de compensación de errores (BFECC). La herramienta numérica desarrollada en esta tesis es validada para varios casos que involucran burbujas de gas en un líquido y pequeñas gotas de líquido en un gas. Para el último escenario, además de las gotas libres, se evalúa la precisión de la herramienta propuesta para capturar la dinámica de las gotas sobre sustratos sólidos. A continuación, se analiza el rendimiento del modelo para capturar la configuración de una gota de agua sobre un sustrato inclinado en presencia de la histéresis del ángulo de contacto. El método propuesto finalmente se aplicaPostprint (published version

Discrete Lie Advection of Differential Forms

In this paper, we present a numerical technique for performing Lie advection of arbitrary differential forms. Leveraging advances in high-resolution finite volume methods for scalar hyperbolic conservation laws, we first discretize the interior product (also called contraction) through integrals over Eulerian approximations of extrusions. This, along with Cartan's homotopy formula and a discrete exterior derivative, can then be used to derive a discrete Lie derivative. The usefulness of this operator is demonstrated through the numerical advection of scalar fields and 1-forms on regular grids.Comment: Accepted version; to be published in J. FoC

The back and forth error compensation and correction method for linear hyperbolic systems and a conservative BFECC limiter

In this thesis, we studied the Back and Forth Error Compensation and Correction (BFECC) method for linear hyperbolic PDE systems and nonlinear scalar conservation laws. We extend the BFECC method from scalar hyperbolic PDEs to linear hyperbolic PDE systems, and showed similar stability and accuracy improvement are still valid under modest assumptions on the systems. Motivated by this theoretical result, we propose BFECC schemes for the Maxwell’s equations. On uniform orthogonal grids, the BFECC schemes are guaranteed to be second order accurate and have larger CFL numbers than that of the classical Yee scheme. On non-orthogonal and unstructured grids, we propose to use a simple least square local linear approximation scheme as the underlying scheme for the BFECC method. Numerical results showed the proposed schemes are stable and are second order accurate on non-orthogonal grids and for systems with variable coefficients. We also studied a conservative BFECC limiter that reduces spurious oscillations for numerical solutions of nonlinear scalar conservation laws. Numerical examples with the Burgers’ equation and KdV equations are studied to demonstrate effectiveness of this limiter.Ph.D

Quasi second-order methods for PDE-constrained forward and inverse problems

La conception assistée par ordinateur (CAO), les effets visuels, la robotique et de nombreux autres domaines tels que la biologie computationnelle, le génie aérospatial, etc. reposent sur la résolution de problèmes mathématiques. Dans la plupart des cas, des méthodes de calcul sont utilisées pour résoudre ces problèmes. Le choix et la construction de la méthode de calcul ont un impact important sur les résultats et l'efficacité du calcul. La structure du problème peut être utilisée pour créer des méthodes, qui sont plus rapides et produisent des résultats qualitativement meilleurs que les méthodes qui n'utilisent pas la structure. Cette thèse présente trois articles avec trois nouvelles méthodes de calcul s'attaquant à des problèmes de simulation et d'optimisation contraints par des équations aux dérivées partielles (EDP). Dans le premier article, nous abordons le problème de la dissipation d'énergie des solveurs fluides courants dans les effets visuels. Les solveurs de fluides sont omniprésents dans la création d'effets dans les courts et longs métrages d'animation. Nous présentons un schéma d'intégration temporelle pour la dynamique des fluides incompressibles qui préserve mieux l'énergie comparé aux nombreuses méthodes précédentes. La méthode présentée présente une faible surcharge et peut être intégrée à un large éventail de méthodes existantes. L'amélioration de la conservation de l'énergie permet la création d'animations nettement plus dynamiques. Nous abordons ensuite la conception computationelle dont le but est d'exploiter l'outils computationnel dans le but d'améliorer le processus de conception. Plus précisément, nous examinons l'analyse de sensibilité, qui calcule les sensibilités du résultat de la simulation par rapport aux paramètres de conception afin d'optimiser automatiquement la conception. Dans ce contexte, nous présentons une méthode efficace de calcul de la direction de recherche de Gauss-Newton, en tirant parti des solveurs linéaires directs épars modernes. Notre méthode réduit considérablement le coût de calcul du processus d'optimisation pour une certaine classe de problèmes de conception inverse. Enfin, nous examinons l'optimisation de la topologie à l'aide de techniques d'apprentissage automatique. Nous posons deux questions : Pouvons-nous faire de l'optimisation topologique sans maillage et pouvons-nous apprendre un espace de solutions d'optimisation topologique. Nous appliquons des représentations neuronales implicites et obtenons des résultats structurellement sensibles pour l'optimisation topologique sans maillage en guidant le réseau neuronal pendant le processus d'optimisation et en adaptant les méthodes d'optimisation topologique par éléments finis. Notre méthode produit une représentation continue du champ de densité. De plus, nous présentons des espaces de solution appris en utilisant la représentation neuronale implicite.Computer-aided design (CAD), visual effects, robotics and many other fields such as computational biology, aerospace engineering etc. rely on the solution of mathematical problems. In most cases, computational methods are used to solve these problems. The choice and construction of the computational method has large impact on the results and the computational efficiency. The structure of the problem can be used to create methods, that are faster and produce qualitatively better results than methods that do not use the structure. This thesis presents three articles with three new computational methods tackling partial differential equation (PDE) constrained simulation and optimization problems. In the first article, we tackle the problem of energy dissipation of common fluid solvers in visual effects. Fluid solvers are ubiquitously used to create effects in animated shorts and feature films. We present a time integration scheme for incompressible fluid dynamics which preserves energy better than many previous methods. The presented method has low overhead and can be integrated into a wide range of existing methods. The improved energy conservation leads to noticeably more dynamic animations. We then move on to computational design whose goal is to harnesses computational techniques for the design process. Specifically, we look at sensitivity analysis, which computes the sensitivities of the simulation result with respect to the design parameters to automatically optimize the design. In this context, we present an efficient way to compute the Gauss-Newton search direction, leveraging modern sparse direct linear solvers. Our method reduces the computational cost of the optimization process greatly for a certain class of inverse design problems. Finally, we look at topology optimization using machine learning techniques. We ask two questions: Can we do mesh-free topology optimization and can we learn a space of topology optimization solutions. We apply implicit neural representations and obtain structurally sensible results for mesh-free topology optimization by guiding the neural network during optimization process and adapting methods from finite element based topology optimization. Our method produces a continuous representation of the density field. Additionally, we present learned solution spaces using the implicit neural representation