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Reacting flow simulations for combustion applications require extensive computing capabilities. Leveraging the AMReX library, the Pele suite of combustion simulation tools targets the largest supercomputers available and future exascale machines. We introduce PeleC, the compressible solver in the Pele suite, and detail its capabilities, including complex geometry representation, chemistry integration, and discretization. We present a comparison of development efforts using both OpenACC and AMReX’s C++ performance portability framework for execution on multiple GPU architectures. We discuss relevant details that have allowed PeleC to achieve high performance and scalability. PeleC’s performance characteristics are measured through relevant simulations on multiple supercomputers. The success of PeleC’s design for exascale is exhibited through demonstration of a 160 billion cell simulation and weak scaling onto 100% of Summit, an NVIDIA-based GPU supercomputer at Oak Ridge National Laboratory. Our results provide confidence that PeleC will enable future combustion science simulations with unprecedented fidelity.

Large-scale simulations are increasingly being used to study complex scientific and engineering phenomena. As a result, advanced visualization and data analysis are also becoming an integral part of the scientific process. Often, a key step in extracting insight from these large simulations involves the definition, extraction, and evaluation of features in the space and time coordinates of the solution. However, in many applications, these features involve a range of parameters and decisions that will affect the quality and direction of the analysis. Examples include particular level sets of a specific scalar field, or local inequalities between derived quantities. A critical step in the analysis is to understand how these arbitrary parameters/decisions impact the statistical properties of the features, since such a characterization will help to evaluate the conclusions of the analysis as a whole. We present a new topological framework that in a single-pass extracts and encodes entire families of possible features definitions as well as their statistical properties. For each time step we construct a hierarchical merge tree a highly compact, yet flexible feature representation. While this data structure is more than two orders of magnitude smaller than the raw simulation data it allows us to extract a set of features for any given parameter selection in a postprocessing step. Furthermore, we augment the trees with additional attributes making it possible to gather a large number of useful global, local, as well as conditional statistic that would otherwise be extremely difficult to compile. We also use this representation to create tracking graphs that describe the temporal evolution of the features over time. Our system provides a linked-view interface to explore the time-evolution of the graph interactively alongside the segmentation, thus making it possible to perform extensive data analysis in a very efficient manner. We demonstrate our framework by extracting and analyzing burning cells from a large-scale turbulent combustion simulation. In particular, we show how the statistical analysis enabled by our techniques provides new insight into the combustion process.

Reacting flow simulations for combustion applications require extensive computing capabilities. Leveraging the AMReX library, the Pele suite of combustion simulation tools targets the largest supercomputers available and future exascale machines. We introduce PeleC, the compressible solver in the Pele suite, and detail its capabilities, including complex geometry representation, chemistry integration, and discretization. We present a comparison of development efforts using both OpenACC and AMReX's C++ performance portability framework for execution on multiple GPU architectures. We discuss relevant details that have allowed PeleC to achieve high performance and scalability. PeleC's performance characteristics are measured through relevant simulations on multiple supercomputers. The success of PeleC's design for exascale is exhibited through demonstration of a 160 billion cell simulation and weak scaling onto 100% of Summit, an NVIDIA-based GPU supercomputer at Oak Ridge National Laboratory. Our results provide confidence that PeleC will enable future combustion science simulations with unprecedented fidelity. [ABSTRACT FROM AUTHOR]

We present a numerical approach for low Mach number combustion that conserves both mass and energy while remaining on the equation of state to a desired tolerance. We present both unconfined and confined cases, where in the latter the ambient pressure changes over time. Our overall scheme is a projection method for the velocity coupled to a multi-implicit spectral deferred corrections (SDC) approach to integrate the mass and energy equations. The iterative nature of SDC methods allows us to incorporate a series of pressure discrepancy corrections naturally that lead to additional mass and energy influx/outflux in each finite volume cell in order to satisfy the equation of state. The method is second order, and satisfies the equation of state to a desired tolerance with increasing iterations. Motivated by experimental results, we test our algorithm on hydrogen flames with detailed kinetics. We examine the morphology of thermodiffusively unstable cylindrical premixed flames in high-pressure environments for confined and unconfined cases. We also demonstrate that our algorithm maintains the equation of state for premixed methane flames and non-premixed dimethyl ether jet flames. [ABSTRACT FROM PUBLISHER]

Abstract: Lean premixed hydrogen flames are thermodiffusively unstable and burn in cellular structures. Within these cellular structures the flame is locally enriched by preferential diffusion of hydrogen, leading to local hotspots that burn more intensely than an idealized flat steady flame at comparable inlet conditions. We investigate the impact of this local enrichment on the formation of nitrogen oxides. We consider a two dimensional configuration in which lean premixed hydrogen–air flames interact with a weakly turbulent velocity field for a range of equivalence ratios. The simulations show that although peak temperatures remain well below 1800K (where thermal NO x traditionally is thought to become significant), these localized hot spots lead to significant production of nitric oxides, and the relative enhancement becomes increasingly significant with lower fuel equivalence ratios. A detailed examination of the reaction chemistry in these unsteady flames shows that at richer conditions the predominant path taken to convert nitrogen gas to nitric oxide is via NNH. For leaner flames a path through nitrous oxide becomes increasingly important. [ABSTRACT FROM AUTHOR]

This paper presents topology-based methods to robustly extract, analyze, and track features defined as subsets of isosurfaces. First, we demonstrate how features identified by thresholding isosurfaces can be defined in terms of the Morse complex. Second, we present a specialized hierarchy that encodes the feature segmentation independent of the threshold while still providing a flexible multiresolution representation. Third, for a given parameter selection, we create detailed tracking graphs representing the complete evolution of all features in a combustion simulation over several hundred time steps. Finally, we discuss a user interface that correlates the tracking information with interactive rendering of the segmented isosurfaces enabling an in-depth analysis of the temporal behavior. We demonstrate our approach by analyzing three numerical simulations of lean hydrogen flames subject to different levels of turbulence. Due to their unstable nature, lean flames burn in cells separated by locally extinguished regions. The number, area, and evolution over time of these cells provide important insights into the impact of turbulence on the combustion process. Utilizing the hierarchy, we can perform an extensive parameter study without reprocessing the data for each set of parameters. The resulting statistics enable scientists to select appropriate parameters and provide insight into the sensitivity of the results with respect to the choice of parameters. Our method allows for the first time to quantitatively correlate the turbulence of the burning process with the distribution of burning regions, properly segmented and selected. In particular, our analysis shows that counterintuitively stronger turbulence leads to larger cell structures, which burn more intensely than expected. This behavior suggests that flames could be stabilized under much leaner conditions than previously anticipated. [ABSTRACT FROM AUTHOR]

Abstract: We present three-dimensional, time-dependent simulations of the flowfield of a laboratory-scale slot burner. The simulations are performed using an adaptive time-dependent low-Mach-number combustion algorithm based on a second-order projection formulation that conserves both species mass and total enthalpy. The methodology incorporates detailed chemical kinetics and a mixture model for differential species diffusion. Methane chemistry and transport are modeled using the DRM-19 (20-species, 84-reaction) mechanism derived from the GRI-Mech 1.2 mechanism along with its associated thermodynamics and transport databases. Adaptive mesh refinement dynamically resolves the flame and turbulent structures. Detailed comparisons with experimental measurements show that the computational results provide a good prediction of the flame height, the shape of the time-averaged parabolic flame surface area, and the global consumption speed (the volume per second of reactants consumed divided by the area of the time-averaged flame). The thickness of the computed flame brush increases in the streamwise direction, and the flame surface density profiles display the same general shapes as the experiment. The structure of the simulated flame also matches the experiment; reaction layers are thin (typically thinner than 1mm) and the wavelengths of large wrinkles are 5–10mm. Wrinkles amplify to become long fingers of reactants which burn through at a neck region, forming isolated pockets of reactants. Thus both the simulated flame and the experiment are in the “corrugated flamelet regime.” The overall turbulent burning velocities of the simulation and experiment were, respectively, 2.45 and 2.55 times the laminar flame speed. [Copyright &y& Elsevier]

Achieving understanding through combustion modelling is limited by the ability to recognize the implications of what has been computed and to draw conclusions about the elementary steps underlying the reaction mechanism. This difficulty can be overcome in part by making better use of reaction path analysis in the context of multidimensional flame simulations. Following a survey of current practice, an integral reaction flux is formulated in terms of conserved scalars that can be calculated in a fully automated way. Conditional analyses are then introduced, and a taxonomy for bidirectional path analysis is explored. Many examples illustrate the resulting path analyses and uncover some new results about laminar non-premixed methane-air jets. [ABSTRACT FROM AUTHOR]