Conselho Nacional de Desenvolvimento Científico e Tecnológico / The mathematical modeling of multiphase flows involves the interaction between deformable and moving geometries with the fluid in which they are dispersed (immersed). This kind of interaction is present in many practical applications. A common approach to handle these problems is the so called Front-Tracking/Front-Capturing Hybrid Methods. This methodology consists in separating the problem into two domains: an eulerian domain, which is kept fixed and is used to discretize the fluid equations of both phases, and a lagrangian domain, which is used to solve the equations of motion of the interface. Since there is no geometric dependence between these two domains, the method can easily handle moving and deformable interfaces that are dispersed in the flow. Following this line of research, the present work aims to capture accurately details of such flows by resolving adequately the relevant physical scales in time and in space. This can be achieved by applying locally refined meshes which adapt dynamically to cover special flow regions, e.g. the vicinity of the fluid-fluid interfaces. To obtain the required resolution in time, a semi-implicit second order discretization to solve the Navier-Stokes equations is used. The turbulence modeling is introduced in the present work through Large Eddy Simulation. The eficiency and robustness of the methodology applied are verified via convergence analysis, as well as with simulations of one-phase and two-phase flows for several Reynolds numbers. The results of two-phase flows, with one bubble and with multiple bubbles, are presented. The results obtained for a single bubble case are compared with Clift's shape diagram (Clift et al., 1978). / A modelagem matemática de escoamentos multifásicos envolve a interação de geometrias móveis e deformáveis com o meio fluido que as envolve. Este tipo de interação faz parte de uma extensa lista de aplicações. Uma linha proposta para o tratamento num érico deste tipo de problema são os métodos híbridos Front-Tracking/Front-Capturing. Esta abordagem leva à separação do problema em dois domínios distintos (líquido/gás e líquido/líquido), um domínio fixo, euleriano, utilizado para discretizar as equações de ambas as fases, e outro móvel, lagrangiano, usado para as interfaces. Para o presente trabalho, na metologia utilizada, ambos os domínios são geometricamente independentes e não apresentam restrição quanto ao movimento e à deformação da fase dispersa. Seguindo esta linha, no presente trabalho propõe-se capturar detalhes deste de tipo escoamento, resolvendo adequadamente as escalas físicas do tempo e do espaço, utilizando malhas bloco estruturada refinadas localmente, as quais se adaptam dinamicamente para recobrir as regiões de interesse do escoamento (como, por exemplo, ao redor da interface fluido-fluido). Para se obter a resolução necessária no tempo, é usada uma discretização semi-implícita de segunda ordem para solucionar as equações de Navier-Stokes. A modelagem da turbulência é introduzida no presente trabalho via Simulação de Grandes Escalas. A eficiência e a robustez da metodologia implementada são verificadas via análise de convergência do método, bem como a simulação de escoamentos monofásicos e bifásicos para diferentes números Reynolds. São também apresentados resultados para escoamentos bifásicos com uma só bolha assim como para múltiplas bolhas. Os resultados de escoamentos mono-bolhas são comparados com o diagrama de forma de Clift et al. (1978). / Doutor em Engenharia Mecânica

Na obtenção de aproximações numéricas para Equações Diferenciais Parciais Elípticas utilizando o Método dos Elementos Finitos (MEF) alguns problemas apresentam valores maiores para o erro somente em algumas determinadas regiões do domínio como, por exemplo, regiões onde existam singularidades na solução contínua do problema. Uma possível alternativa para reduzir o erro cometido nestas regiões é aumentar o número de elementos nos trechos onde o erro cometido foi considerado grande. A questão principal é como identificar essas regiões, dado que a solução do problema contínuo é desconhecida. Neste trabalho iremos apresentar a chamada estimativa residual, que fornece um estimador do erro cometido na aproximação utilizando apenas os valores conhecidos dos contornos e a aproximação obtida sobre uma dada partição de elementos. Vamos discutir a relação entre a estimativa residual e o erro cometido na aproximação, além de utilizar as estimativas na construção de um algoritmo adaptativo para as malhas em estudo. Utilizando o software FreeFem++ serão obtidas aproximações para a Equação de Poisson e para o sistema de equações associado à Elasticidade Linear e por meio do estimador residual será analisado o erro cometido nas aproximações e a necessidade do refinamento adaptativo das malhas. / In obtaining numerical approximations for solutions to Elliptic Partial Differential Equations using the Finite Element Method (FEM) one sees that some problems have higher values for the error only in certain domain regions such as, for example, regions where the solution of the continous problem is singular. A possible alternative to reduce the error in these regions is to increase the number of elements in the partions where the error was considered large. The main issue is how to identify these regions, since the solution of the continuous problem is unknown. In this work we present the so-called residual estimate, which provides an error estimation approach which uses only the known values on the contours and the obtained approximation on a given discretization. We will discuss the relationship between the residual estimate and the error, and how to use the estimate for adaptively refining the mesh. Solutions for the Poisson equation and the Linear elasticity system of equations, and the residual estimates for the analysis of mesh refinement will be computed using the FreeFem++ software.

abstract: Compressible fluid flows involving multiple physical states of matter occur in both nature and technical applications such as underwater explosions and implosions, cavitation-induced bubble collapse in naval applications and Richtmyer-Meshkov type instabilities in inertial confinement fusion. Of particular interest is the atomization of fuels that enable shock-induced mixing of fuel and oxidizer in supersonic combustors. Due to low residence times and varying length scales, providing insight through physical experiments is both technically challenging and sometimes unfeasible. Numerical simulations can help provide detailed insight and aid in the engineering design of devices that can harness these physical phenomena. In this research, computational methods were developed to accurately simulate phase interfaces in compressible fluid flows with a focus on targeting primary atomization. Novel numerical methods which treat the phase interface as a discontinuity, and as a smeared region were developed using low-dissipation, high-order schemes. The resulting methods account for the effects of compressibility, surface tension and viscosity. To aid with the varying length scales and high-resolution requirements found in atomization applications, an adaptive mesh refinement (AMR) framework is used to provide high-resolution only in regions of interest. The developed methods were verified with test cases involving strong shocks, high density ratios, surface tension effects and jumps in the equations of state, in one-, two- and three dimensions, obtaining good agreement with theoretical and experimental results. An application case of the primary atomization of a liquid jet injected into a Mach 2 supersonic crossflow of air is performed with the methods developed. / Dissertation/Thesis / Doctoral Dissertation Aerospace Engineering 2020

We present an Embedded Boundary with Adaptive Mesh Refinement technique for solving the compressible Navier Stokes equations in arbitrary complex domains; followed by a numerical studies for the effect of circular cylinders on the transient dynamics of the Richtmyer-Meshkov Instability. A PDE multidimensional extrapolation approach is used to reconstruct the solution in the ghost-fluid regions and imposing boundary conditions on the fluid-solid interface, coupled with a multi-dimensional algebraic interpolation for freshly cleared cells. The Navier Stokes equations are numerically solved by the second order multidimensional upwind method. Block-structured AMR, implemented with the Chombo framework, is utilized to reduce the computational cost while keeping high resolution mesh around the Embedded Boundary and regions of high gradient solutions. The versatility of the method is demonstrated via several numerical examples, in both static and moving geometry, ranging from low Mach number nearly incompressible to supersonic flows. Our simulation results are extensively verified against other numerical results and validated against available experimental results where applicable. The effects on the transient dynamics of the Richtmyer-Meshkov instability due to small scale perturbations introduced on the shock-wave or the material interface by a single or set of solid circular cylinders were computationally investigated using the developed technique. First, we discuss the RMI initiated on a flat interface by a rippled shock-wave that is disturbed by a single circular cylinder. Then, we study the effect of introducing a number of circular cylinders on the interface. The arrangement of the cylinders set mimic (in a two dimensional domain) the presence of the solid supporting grid wires used in the formation of the material interface in the experimental setup. We analyzed their effects on the mixing layer growth and the mixedness level, and qualitatively demonstrate the cylinders' perturbation effects on the mixing layer structure. We modeled the cylinders' influence based on their diameters; and showed the model ability to predict the variation of the mixing layer growth for different flow parameters.

Adaptive finite element methods for the solution of partial differential equations require effective methods of mesh refinement and coarsening, fast multilevel solvers for the systems of FE equations need a hierarchical structure of the grid. In the paper a technology is presented for the application of irregular hierarchical triangular meshes arising from refinement by only dividing elements into four congruent triangles. The paper describes the necessary data structures and data structure management, the principles and algorithms of refining and coarsening the mesh, and also a specific assembly technique for the FE equations system. Aspects of the parallel implementation on MIMD computers with a message passing communication are included.

abstract: This dissertation introduces FARCOM (Fortran Adaptive Refiner for Cartesian Orthogonal Meshes), a new general library for adaptive mesh refinement (AMR) based on an unstructured hexahedral mesh framework. As a result of the underlying unstructured formulation, the refinement and coarsening operators of the library operate on a single-cell basis and perform in-situ replacement of old mesh elements. This approach allows for h-refinement without the memory and computational expense of calculating masked coarse grid cells, as is done in traditional patch-based AMR approaches, and enables unstructured flow solvers to have access to the automated domain generation capabilities usually only found in tree AMR formulations. The library is written to let the user determine where to refine and coarsen through custom refinement selector functions for static mesh generation and dynamic mesh refinement, and can handle smooth fields (such as level sets) or localized markers (e.g. density gradients). The library was parallelized with the use of the Zoltan graph-partitioning library, which provides interfaces to both a graph partitioner (PT-Scotch) and a partitioner based on Hilbert space-filling curves. The partitioned adjacency graph, mesh data, and solution variable data is then packed and distributed across all MPI ranks in the simulation, which then regenerate the mesh, generate domain decomposition ghost cells, and create communication caches. Scalability runs were performed using a Leveque wave propagation scheme for solving the Euler equations. The results of simulations on up to 1536 cores indicate that the parallel performance is highly dependent on the graph partitioner being used, and differences between the partitioners were analyzed. FARCOM is found to have better performance if each MPI rank has more than 60,000 cells. / Dissertation/Thesis / Doctoral Dissertation Aerospace Engineering 2019

Dans le contexte de la dynamique moléculaire classique appliquée à la physique de la matière condensée, les chercheurs du CEA étudient des phénomènes physiques à une échelle atomique. Pour cela, il est primordial d'optimiser continuellement les codes de dynamique moléculaire sur les dernières architectures de supercalculateurs massivement parallèles pour permettre aux physiciens d'exploiter la puissance de calcul pour reproduire numériquement des phénomènes physiques toujours plus complexes. Cependant, les codes de simulations doivent être adaptés afin d'équilibrer la répartition de la charge de calcul entre les cœurs d'un supercalculateur.Pour ce faire, dans cette thèse nous proposons d'incorporer la méthode de raffinement de maillage adaptatif dans le code de dynamique moléculaire ExaSTAMP. L'objectif est principalement d'optimiser la boucle de calcul effectuant le calcul des interactions entre particules grâce à des structures de données multi-threading et vectorisables. La structure permet également de réduire l'empreinte mémoire de la simulation. La conception de l’AMR est guidée par le besoin d'équilibrage de charge et d'adaptabilité soulevé par des ensembles de particules se déplaçant très rapidement au cours du temps.Les résultats de cette thèse montrent que l'utilisation d'une structure AMR dans ExaSTAMP permet d'améliorer les performances de celui-ci. L'AMR permet notamment de multiplier par 1.31 la vitesse d'exécution de la simulation d'un choc violent entraînant un micro-jet d'étain de 1 milliard 249 millions d'atomes sur 256 KNLs. De plus, l'AMR permet de réaliser des simulations qui jusqu'à présent n'étaient pas concevables comme l'impact d'une nano-goutte d'étain sur une surface solide avec plus 500 millions d'atomes. / In the context of classical molecular dynamics applied to condensed matter physics, CEA researchers are studying complex phenomena at the atomic scale. To do this, it is essential to continuously optimize the molecular dynamics codes of recent massively parallel supercomputers to enable physicists to exploit their capacity to numerically reproduce more and more complex physical phenomena. Nevertheless, simulation codes must be adapted to balance the load between the cores of supercomputers.To do this, in this thesis we propose to incorporate the Adaptive Mesh Refinement method into the ExaSTAMP molecular dynamics code. The main objective is to optimize the computation loop performing the calculation of particle interactions using multi-threaded and vectorizable data structures. The structure also reduces the memory footprint of the simulation. The design of the AMR is guided by the need for load balancing and adaptability raised by sets of particles moving dynamically over time.The results of this thesis show that using an AMR structure in ExaSTAMP improves its performance. In particular, the AMR makes it possible to execute 1.31 times faster than before the simulation of a violent shock causing a tin microjet of 1 billion 249 million atoms on 256 KNLs. In addition, simulations that were not conceivable so far can be carried out thanks to AMR, such as the impact of a tin nanodroplet on a solid surface with more than 500 million atoms.

This thesis details the development of the radiation transport code torus for radiation hydrodynamic applications and its subsequent use in investigating problems regarding radiative feedback. The code couples Monte Carlo photoionization with grid-based hydrodynamics and has the advantage that all of the features available to a dedicated radiation transport code are at its disposal in RHD applications. I discuss the development of the code, including the hydrodynamics scheme, the adaptive mesh refinement (AMR) framework and the coupling of radiation transport with hydrodynamics. Extensive testing of the resulting code is also presented. The main application involves the study of radiatively driven implosion (RDI), a mechanism where the expanding ionized region about a massive star impacts nearby clumps, potentially triggering star formation. Firstly I investigate the way in which the radiation field is treated, isolating the relative impacts of polychromatic and diffuse field radiation on the evolution of radiation hydrodynamic RDI models. I also produce synthetic SEDs, radio, Hα and forbidden line images of the bright rimmed clouds (BRCs) resulting from the RDI models, on which I perform standard diagnostics that are used by observers to obtain the cloud conditions. I test the accuracy of the diagnostics and show that considering the pressure difference between the neutral cloud and surrounding ionized layer can be used to infer whether or not RDI is occurring. Finally I use more synthetic observations to investigate the accuracy of molecular line diagnostics and the nature of line profiles of BRCs. I show that the previously unexplained lack of dominant blue-asymmetry (a blue-asymmetry is the expected signature of a collapsing cloud) in the line profiles of BRCs can be explained by the shell of material, swept up by the expanding ionized region, that drives into the cloud. The work in this thesis combines to help resolve the difficulties in understanding radiative feedback, which is a non–linear process that happens on small astrophysical timescales, by improving numerical models and the way in which they are compared with observations.

Finite amplitude perturbations in compressible media are ubiquitous in scientific and engineering applications such as gas-turbine engines, rocket propulsion systems, combustion instabilities, inhomogeneous solids, and traffic flow prediction models, to name a few. Small amplitude waves in compressible fluids propagate as sound and are very well described by linear theory. On the other hand, the theory of nonlinear acoustics, concerning high-amplitude wave propagation (Mach<2) is relatively underdeveloped. Most of the theoretical development in nonlinear acoustics has focused on wave steepening and has been centered around the Burgers' equation, which can be extended to nonlinear acoustics only for purely one-way traveling waves. In this dissertation, theoretical and computational developments are discussed with the objective of advancing the multi-fidelity modeling of nonlinear acoustics, ranging from quasi one-dimensional high-amplitude waves to combustion-induced detonation waves. <br> <br> We begin with the theoretical study of spectral energy cascade due to the propagation of high amplitude sound in the absence of thermal sources. To this end, a first-principles-based system of governing equations, correct up to second order in perturbation variables is derived. The exact energy corollary of such second-order system of equations is then formulated and used to elucidate the spectral energy dynamics of nonlinear acoustic waves. We then extend this analysis to thermoacoustically unstable waves -- i.e. amplified as a result of thermoacoustic instability. We drive such instability up until the generation of shock waves. We further study the nonlinear wave propagation in geometrically complex case of waves induced by the spark plasma between the electrodes. This case adds the geometrical complexity of a curved, three-dimensional shock, yielding vorticity production due to baroclinic torque. Finally, detonation waves are simulated by using a low-order approach, in a periodic setup subjected to high pressure inlet and exhaust of combustible gaseous mixture. An order adaptive fully compressible and unstructured Navier Stokes solver is currently under development to enable higher fidelity studies of both the spark plasma and detonation wave problem in the future. <br>

The thesis presents a comprehensive study of a posteriori error estimation in the adaptive solution to some classical elliptic partial differential equations. Several new error estimators are proposed for diffusion problems with discontinuous coefficients and for convection-reaction-diffusion problems with dominated convection/reaction. The robustness of the new estimators is justified theoretically. Extensive numerical results demonstrate the robustness of the new estimators for challenging problems and indicate that, compared to the well-known residual-type estimators, the new estimators are much more accurate.