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DOE OSTI2024

The Pele Simulation Suite for Reacting Flows at Exascale

In this work, we present the Pele suite of software tools for compressible and incompressible reacting flows. The Pele suite leverages several different libraries, notably AMReX and SUNDIALS, to achieve performance portability on heterogeneous computing architectures across the supercomputing landscape. The Pele suite is comprised of PeleC, a compressible reacting flow block-structured adaptive mesh refinement solver, PeleLMeX, a low-Mach number reacting flow block-structured adaptive mesh refinement solver, Pele-Physics, a library for transport, thermodynamics, finite rate chemistry, soot, spray and radiation physics. The objective of this paper is (i) to present the code development efforts necessary to achieve highly effective and scalable applications for exascale machines and (ii) to detail the performance results of the Combustion-Pele project applications on Oak Ridge National Laboratory's Frontier. We show good weak and strong scaling results for both PeleC and PeleLMeX up to more than 50 billion cells on more than 4096 Frontier graphics processing unit nodes. We also present a capability demonstration simulation of a dual-fuel pulse compression ignition engine (six adaptive mesh refinement levels, and 60 billion cells or 2.1 trillion degrees of freedom) on Frontier, to date one of the largest simulations performed on the first exascale-class supercomputer.

adaptive mesh refinement↗

DOE OSTI2023

Using Co-Optimized Machine Learned Manifolds for Modeling Chemically Reacting Flows

Chemically reacting flows play a key role in a wide range of engineered systems, from chemical and polymer processing to combustion-based energy conversion technologies. Simulations of these flows involve solving a coupled set of partial differential equations for mass, momentum, energy, and all relevant chemical species in the system. Chemical reaction pathways may be extremely complex and involve hundreds or more intermediate species, with reactions that occur over timescales varying by several orders of magnitude - presenting a significant numerical stiffness challenge. The combination of these factors makes simulation of chemically reacting flows vastly more expensive than nonreactive simulations, and often makes direct solution of the governing equations intractable. It is necessary to apply lower-fidelity models in place of the detailed governing equations in order to reduce computational cost to enable reacting flow simulation tools to be used in the engineering design process. Many of the models employed for this purpose are based on reducing the dimension of the thermochemical state, motivated by the observation that the observed thermochemical states in a system lie on a low-dimensional manifold in thermochemical state space. This behavior occurs due to the fast equilibration of certain reactive and transport processes, and physics-based manifold models rely on idealized assumptions about the balance of timescales and the way in which chemistry and transport are coupled. In this work, we apply a novel method for data-driven manifold-based modeling that can leverage data from high-fidelity reacting flow simulations to improve model accuracy in cases where the physics-based modeling assumptions break down. The approach is designed to be broadly applicable across chemically reacting flow systems but is applied here to turbulent combustion modeling.

machine learning↗

NASA NTRS1976

Second-order closure analysis of turbulent reacting flows

A reacting shear layer program for a complete second-order closure of turbulent reacting flows is developed. The program uses a typical eddy box model and many of the fluid mechanical turbulence models developed in earlier studies. The computer program actually solves a total of 30 equations, where the numerical integration of the equations is performed by a forward-time-centered space quasi-implicit upwind finite-difference scheme. Results for nonreacting and simple isothermal reacting flows are presented along with preliminary results for propane-air flames. It is shown that the program predictions for simple nonreacting flows are in good agreement with available data. The calculations for isothermal reacting flows demonstrate the importance of including a mixedness correlation in finite rate chemistry calculations, where significant errors in the flowfield properties can result from neglect of the interaction between turbulence and the chemistry. Results for propane-air diffusion flames further support this conclusion.

Varma, A. K.↗

NASA NTRS1993

Numerical investigation of complex, transitional, and chemically reacting flows

This document is divided into two parts. Part A, on turbulent transport of chemical species in compressible reacting flows, includes the following topics: mixing of chemical species in reacting flows; chemically reacting turbulent flows; turbulent mixing of chemical species in reacting flows, which includes large eddy mixing, turbulent mixing, and molecular mixing; multiple time scale turbulence equations; species conservation equations for reacting flows; and a finite volume numerical method. Part B, on unsteady transitional flows over forced oscillatory surfaces, discusses unsteady transitional flow equations with moving boundaries and the application of the finite volume numerical solution method.

Kim, S.-W.↗

NASA NTRS1994

Comparison of Mixing Calculations for Reacting and Non-Reacting Flows in a Cylindrical Duct

A production 3-D elliptic flow code has been used to calculate non-reacting and reacting flow fields in an experimental mixing section relevant to a rich burn/quick mix/lean burn (RQL) combustion system. A number of test cases have been run to assess the effects of the variation in the number of orifices, mass flow ratio, and rich-zone equivalence ratio on the flow field and mixing rates. The calculated normalized temperature profiles for the non-reacting flow field agree qualitatively well with the normalized conserved variable isopleths for the reacting flow field indicating that non-reacting mixing experiments are appropriate for screening and ranking potential rapid mixing concepts. For a given set of jet momentum-flux ratio, mass flow ratio, and density ratio (J, MR, and DR), the reacting flow calculations show a reduced level of mixing compared to the non-reacting cases. In addition, the rich-zone equivalence ratio has noticeable effect on the mixing flow characteristics for reacting flows.

Oechsle, V. L.↗

NASA NTRS1987

Chemical reacting flows

Future aerospace propulsion concepts involve the combination of liquid or gaseous fuels in a highly turbulent internal air stream. Accurate predictive computer codes which can simulate the fluid mechanics, chemistry, and turbulence combustion interaction of these chemical reacting flows will be a new tool that is needed in the design of these future propulsion concepts. Experimental and code development research is being performed at Lewis to better understand chemical reacting flows with the long term goal of establishing these reliable computer codes. The approach to understanding chemical reacting flows is to look at separate simple parts of this complex phenomena as well as to study the full turbulent reacting flow process. As a result research on the fluid mechanics associated with chemical reacting flows was initiated. The chemistry of fuel-air combustion is also being studied. Finally, the phenomena of turbulence-combustion interaction is being investigated. This presentation will highlight research, both experimental and analytical, in each of these three major areas.

Mularz, Edward J.↗

NASA NTRS1990

Chemical reacting flows

Future aerospace propulsion concepts involve the combustion of liquid or gaseous fuels in a highly turbulent internal airstream. Accurate predictive computer codes which can simulate the fluid mechanics, chemistry, and turbulence-combustion interaction of these chemical reacting flows will be a new tool that is needed in the design of these future propulsion concepts. Experimental and code development research is being performed at LeRC to better understand chemical reacting flows with the long-term goal of establishing these reliable computer codes. Our approach to understand chemical reacting flows is to look at separate, more simple parts of this complex phenomenon as well as to study the full turbulent reacting flow process. As a result, we are engaged in research on the fluid mechanics associated with chemical reacting flows. We are also studying the chemistry of fuel-air combustion. Finally, we are investigating the phenomenon of turbulence-combustion interaction. Research, both experimental and analytical, is highlighted in each of these three major areas.

Mularz, Edward J.↗

NASA NTRS1981

The effect of temperature fluctuations of reaction rate constants in turbulent reacting flows

Current models of turbulent reacting flows frequently use Arrhenius reaction rate constants obtained from static or laminar flow theory and/or experiments, or from best fits of static, laminar, and turbulent data. By treating the reaction rate constant as a continuous random variable which is temperature-dependent, the present study assesses the effect of turbulent temperature fluctuations on the reaction rate constant. This model requires that a probability density function (PDF) describing the nature of the fluctuations be specified. Three PDFs are examined: the clipped Gaussian, the beta PDF, and the ramp model. All the models indicate that the reaction rate constant is greater in a turbulent flow field than in an equivalent laminar flow. In addition, an amplification ratio, which is the ratio of the turbulent rate constant to the laminar rate constant, is defined and its behavior as a function of the mean temperature fluctuations is described

Chinitz, W.↗

NASA NTRS1983

A comprehensive model to determine the effects of temperature and species fluctuations on reaction rates in turbulent reacting flows

Reaction rates in turbulent, reacting flows are reviewed. Assumed probability density functions (pdf) modeling of reaction rates is being investigated in relation to a three variable pdf employing a 'most likely pdf' model. Chemical kinetic mechanisms treating hydrogen air combustion is studied. Perfectly stirred reactor modeling of flame stabilizing recirculation regions was used to investigate the stable flame regions for silane, hydrogen, methane, and propane, and for certain mixtures thereof. It is concluded that in general, silane can be counted upon to stabilize flames only when the overall fuel air ratio is close to or greater than unity. For lean flames, silane may tend to destabilize the flame. Other factors favoring stable flames are high initial reactant temperatures and system pressure.

Goldstein, D.↗

NASA NTRS1995

Instrumentation development for study of Reynolds Analogy in reacting flows

Boundary layers in supersonic reacting flows are not well understood. Recently a technique has been developed which makes more extensive surface measurements practical, increasing the capability to understand the turbulent boundary layer. A significant advance in this understanding would be the formulation of an analytic relation between the transfer of momentum and the transfer of heat for this flow, similar to the Reynolds Analogy that exists for laminar flow. A gauge has been designed and built which allows a thorough experimental investigation of the relative effects of heat transfer and skin friction in the presence of combustion. Direct concurrent measurements made at the same location, combined with local flow conditions, enable a quantitative analysis to obtain a relation between the surface drag and wall heating, as well as identifying possible ways of reducing both.

Deturris, Dianne J.↗

DOE OSTI2025

A Geometric Volume of Fluid-Based Multiphase Flow Solver Extension to the Reacting Flow Solver, PeleLM

A new algorithm is presented to simulate multiphase flows with surface tension in a pathway for spray combustion simulation. The algorithm combines capabilities from two open-source packages, including the interface reconstruction library (IRL), a library of computational geometry routines to enable the volume of fluid (VOF) method, and PeleLM, a solver for the reacting Navier-Stokes equations. Additionally, surface tension is implemented using the continuum surface force (CSF) model with an improved height function technique in the volume fraction field. Spurious errors in volume fraction arising from our combined strategy are corrected through a topology-based method that improves both numerical stability and accuracy. Multiple validation simulations are conducted, including (i) translations and rotations of Zalesak's disk, (ii) a stationary circular droplet with surface tension, (iii) an oscillating elliptical droplet, and (iv) three-dimensional deformation of a spherical droplet. Results indicate that the combined scheme retains the favorable properties of each of the component algorithms.

42 ENGINEERING↗

NASA NTRS1993

Large eddy simulation and direct numerical simulation of high speed turbulent reacting flows

The objective of this research is to make use of Large Eddy Simulation (LES) and Direct Numerical Simulation (DNS) for the computational analyses of high speed reacting flows. Our efforts in the first phase of this research conducted within the past three years have been directed in several issues pertaining to intricate physics of turbulent reacting flows. In our previous 5 semi-annual reports submitted to NASA LaRC, as well as several technical papers in archival journals, the results of our investigations have been fully described. In this progress report which is different in format as compared to our previous documents, we focus only on the issue of LES. The reason for doing so is that LES is the primary issue of interest to our Technical Monitor and that our other findings were needed to support the activities conducted under this prime issue. The outcomes of our related investigations, nevertheless, are included in the appendices accompanying this report. The relevance of the materials in these appendices are, therefore, discussed only briefly within the body of the report. Here, results are presented of a priori and a posterior analyses for validity assessments of assumed Probability Density Function (PDF) methods as potential subgrid scale (SGS) closures for LES of turbulent reacting flows. Simple non-premixed reacting systems involving an isothermal reaction of the type A + B yields Products under both chemical equilibrium and non-equilibrium conditions are considered. A priori analyses are conducted of a homogeneous box flow, and a spatially developing planar mixing layer to investigate the performance of the Pearson Family of PDF's as SGS models. A posteriori analyses are conducted of the mixing layer using a hybrid one-equation Smagorinsky/PDF SGS closure. The Smagorinsky closure augmented by the solution of the subgrid turbulent kinetic energy (TKE) equation is employed to account for hydrodynamic fluctuations, and the PDF is employed for modeling the effects of scalar fluctuations. The implementation of the model requires the knowledge of the local values of the first two SGS moments. These are provided by additional modeled transport equations. In both a priori and a posteriori analyses, the predicted results are appraised by comparison with subgrid averaged results generated by DNS. Based on these results, the paths to be followed in future investigations are identified.

Adumitroaie, V.↗

NASA NTRS1989

Numerical investigation of chemically reacting flows in ramjet dump combustors

The time-dependent Navier-Stokes equations, including second-order turbulence model, are numerically integrated by using four-stage Runge-Kutta scheme to predict the steady-state supersonic flow structures in ramjet dump combustors. The formulation is derived for reacting flows with finite-rate chemistry. In the present study, it is firstly attempted to assess the accuracy of existing high-order turbulence model in supersonic flows. The comparison shows reasonable agreement between calculated and measured data in terms of velocity distributions. It is indicated that a modified constant C-mu for calculating turbulent eddy viscosity is needed in the supersonic flow regime and the adaptive meshing is preferred to capture the recirculation zone. In the reacting flow calculation, the results from a test case of hydrogen and air combustion at premixed conditon show that the rearward facing step is able to increase flow residence time and stabilize the flame in supersonic flows.

Hsieh, Kwang-Chung↗

DOE OSTI2024

Adaptive Mesh Refinement Simulations for Turbulent Reacting Flow

With the increased availability of exascale computing hardware, detailed simulations of realistic devices can be performed at practically relevant time and length scales. Insights into the multiscale driving mechanisms in compressible reacting flow systems with complex geometry, such as combustors, can be used for design optimization and technology improvements. However, to effectively perform these simulations, advanced numerical algorithms must be used to maintain solution accuracy without incurring undue computational costs. PeleC, part of the Pele suite of codes, leverages block-structured adaptive mesh refinement (AMR) through the AMReX library to capture fine-scale flow features in compressible reacting flows. In this talk, we discuss recent improvements to the numerical algorithms, particularly in regard to describing flows at complex boundary structures, and PeleC's performance on exascale computing hardware. We will demonstrate that PeleC is well-suited for modern, extreme-scale, heterogenous compute platforms.

combustion↗

NASA NTRS1987

On direct numerical simulations of turbulent reacting flows

A description of the emerging field of direct numerical simulations of turbulent, chemically reacting flows is presented. The types of direct numerical simulations, physical issues related to implementing the simulations, as well as the various numerical methods used are described. Examples are presented of recent applications of direct numerical simulations to a variety of problems, displaying both the potential of the method and also some of its limitations. Finally, our view of the potential role of direct numerical simulations in future research on turbulent, chemically reacting flows is presented.

Jou, W.-H.↗

NASA NTRS1993

Large eddy simulations and direct numerical simulations of high speed turbulent reacting flows

The primary objective of this research is to extend current capabilities of Large Eddy Simulations (LES) and Direct Numerical Simulations (DNS) for the computational analyses of high speed reacting flows. Our efforts in the first two years of this research have been concentrated on a priori investigations of single-point Probability Density Function (PDF) methods for providing subgrid closures in reacting turbulent flows. In the efforts initiated in the third year, our primary focus has been on performing actual LES by means of PDF methods. The approach is based on assumed PDF methods and we have performed extensive analysis of turbulent reacting flows by means of LES. This includes simulations of both three-dimensional (3D) isotropic compressible flows and two-dimensional reacting planar mixing layers. In addition to these LES analyses, some work is in progress to assess the extent of validity of our assumed PDF methods. This assessment is done by making detailed companions with recent laboratory data in predicting the rate of reactant conversion in parallel reacting shear flows. This report provides a summary of our achievements for the first six months of the third year of this program.

Givi, P.↗

NASA NTRS1987

Extension of a semi-implicit shock-capturing algorithm for 3-D fully coupled, chemically reacting flows in generalized coordinates

A semiimplicit high-resolution shock-capturing method for multidimensional systems of hyperbolic conservation laws with stiff source terms has been developed by Yee and Shinn (1987). The goal of this work is to extend this method to solve the three-dimensional fully coupled Navier-Stokes equations for a hypersonic chemically reacting flow in generalized coordinates. In this formulation, the global continuity equation was replaced by all the species continuity equations. The shock-capturing technique is a second-order-accurate, symmetric total-variation-diminishing method which accounts fully and directly for the coupling among the fluid and all the species. To verify the current approach, it was implemented into an existing computer code which contained the MacCormack method. Test results for a five-species reacting flow are shown to be oscillation-free around the shock, and the time spent per iteration only doubles when compared to the result using classical way of supplying numerical dissipation. The extra computation is more than justified by the elimination of spurious oscillation and nonlinear instability associated with the classical shock-capturing schemes in computing hypersonic reacting flows.

Shinn, J. L.↗

NASA NTRS2012

Ensemble Averaged Probability Density Function (APDF) for Compressible Turbulent Reacting Flows

In this paper, we present a concept of the averaged probability density function (APDF) for studying compressible turbulent reacting flows. The APDF is defined as an ensemble average of the fine grained probability density function (FG-PDF) with a mass density weighting. It can be used to exactly deduce the mass density weighted, ensemble averaged turbulent mean variables. The transport equation for APDF can be derived in two ways. One is the traditional way that starts from the transport equation of FG-PDF, in which the compressible Navier- Stokes equations are embedded. The resulting transport equation of APDF is then in a traditional form that contains conditional means of all terms from the right hand side of the Navier-Stokes equations except for the chemical reaction term. These conditional means are new unknown quantities that need to be modeled. Another way of deriving the transport equation of APDF is to start directly from the ensemble averaged Navier-Stokes equations. The resulting transport equation of APDF derived from this approach appears in a closed form without any need for additional modeling. The methodology of ensemble averaging presented in this paper can be extended to other averaging procedures: for example, the Reynolds time averaging for statistically steady flow and the Reynolds spatial averaging for statistically homogeneous flow. It can also be extended to a time or spatial filtering procedure to construct the filtered density function (FDF) for the large eddy simulation (LES) of compressible turbulent reacting flows.

Shih, Tsan-Hsing↗