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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
NASA NTRS1988

Direct simulations of chemically reacting turbulent mixing layers, part 2

The results of direct numerical simulations of chemically reacting turbulent mixing layers are presented. This is an extension of earlier work to a more detailed study of previous three dimensional simulations of cold reacting flows plus the development, validation, and use of codes to simulate chemically reacting shear layers with heat release. Additional analysis of earlier simulations showed good agreement with self similarity theory and laboratory data. Simulations with a two dimensional code including the effects of heat release showed that the rate of chemical product formation, the thickness of the mixing layer, and the amount of mass entrained into the layer all decrease with increasing rates of heat release. Subsequent three dimensional simulations showed similar behavior, in agreement with laboratory observations. Baroclinic torques and thermal expansion in the mixing layer were found to produce changes in the flame vortex structure that act to diffuse the pairing vortices, resulting in a net reduction in vorticity. Previously unexplained anomalies observed in the mean velocity profiles of reacting jets and mixing layers were shown to result from vorticity generation by baroclinic torques.

Metcalfe, Ralph W.↗
NASA NTRS1992

Stochastic modeling of turbulent reacting flows

Direct numerical simulations of a single-step irreversible chemical reaction with non-premixed reactants in forced isotropic turbulence at R(sub lambda) = 63, Da = 4.0, and Sc = 0.7 were made using 128 Fourier modes to obtain joint probability density functions (pdfs) and other statistical information to parameterize and test a Fokker-Planck turbulent mixing model. Preliminary results indicate that the modeled gradient stretching term for an inert scalar is independent of the initial conditions of the scalar field. The conditional pdf of scalar gradient magnitudes is found to be a function of the scalar until the reaction is largely completed. Alignment of concentration gradients with local strain rate and other features of the flow were also investigated.

Fox, R. O.↗
NASA NTRS1984

Direct simulations of chemically reacting turbulent mixing layers

The report presents the results of direct numerical simulations of chemically reacting turbulent mixing layers. The work consists of two parts: (1) the development and testing of a spectral numerical computer code that treats the diffusion reaction equations; and (2) the simulation of a series of cases of chemical reactions occurring on mixing layers. The reaction considered is a binary, irreversible reaction with no heat release. The reacting species are nonpremixed. The results of the numerical tests indicate that the high accuracy of the spectral methods observed for rigid body rotation are also obtained when diffusion, reaction, and more complex flows are considered. In the simulations, the effects of vortex rollup and smaller scale turbulence on the overall reaction rates are investigated. The simulation results are found to be in approximate agreement with similarity theory. Comparisons of simulation results with certain modeling hypotheses indicate limitations in these hypotheses. The nondimensional product thickness computed from the simulations is compared with laboratory values and is found to be in reasonable agreement, especially since there are no adjustable constants in the method.

Riley, J. J.↗
DOE OSTI2025

Direct numerical simulations for hybrid rocket boundary layers: Performance modeling and scaling

This paper presents a comprehensive performance and scaling analysis of direct numerical simulations for reacting boundary layers, focusing on slab burner configurations. Using a PETSc-based finite volume CFD framework, the study evaluates the scalability and computational cost of flow, chemistry, and radiation evaluations across 2D and 3D simulations. Polymethyl methacrylate (PMMA) is the fuel with pure O 2 as the oxidizer, modeled using a detailed chemical kinetics mechanism with 113 species and 660 reactions. A ray-tracing-based radiation solver, designed for distributed memory applications, is implemented to model radiation heat transfer. Parallel scalability is analyzed for the coupled flow, chemistry, and radiation heat transfer processes. Weak and strong scaling studies are conducted on up to 15,000 computational ranks, revealing robust performance when flow cells exceed 200 per rank. Chemistry evaluations dominate the computational cost in large 3D simulations, accounting for approximately 40% of the total runtime, while flow processes contribute around 35%, and radiation solver contributions remain below 10% due to reduced evaluation frequencies. GPU accelerated chemistry evaluation, implemented with Zero-RK, demonstrates significant promise, achieving up to a 4x speedup for workloads exceeding 30,000 cells per GPU. However, diminishing returns are observed for smaller workloads due to CPU-GPU communication overhead. This study identifies key challenges, including memory bottlenecks and the effects of domain partitioning on flow scalability, while highlighting the potential of GPU-accelerated chemistry to reduce computational costs. In conclusion, these findings provide realizable run configurations for 2D, 3D, and GPU-accelerated cases, offering insights for optimizing reactive flow solvers.

CFD Scalability↗
DOE OSTI2021

HTR-1.3 solver: Predicting electrified combustion using the hypersonic task-based research solver

Here this manuscript presents an updated open-source version of the Hypersonics Task-based Research (HTR) solver. The solver, whose main features are presented in Di Renzo et al. (2020) and Di Renzo & Pirozzoli (2021), is designed for direct numerical simulation of reacting flows at high Reynolds numbers. This new version extends the applications of the HTR solver to turbulent combustion in the presence of external electric fields. In particular, a new distributed Poisson solver compatible with heterogeneous architectures has been incorporated in the algorithm to compute the electric potential distribution in bi-periodic configurations. The drift fluxes of the electrically charged species are now included in the transport equations using a targeted essentially non-oscillatory scheme. A verification of these new features of the solver is provided using one-dimensional burner stabilized flames, whereas a three dimensional turbulent flame is utilized to discuss the scalability of the proposed numerical tool.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2011

Numerical Simulations of Two-Phase Reacting Flow in a Single-Element Lean Direct Injection (LDI) Combustor Using NCC

A series of numerical simulations of Jet-A spray reacting flow in a single-element lean direct injection (LDI) combustor have been conducted by using the National Combustion Code (NCC). The simulations have been carried out using the time filtered Navier-Stokes (TFNS) approach ranging from the steady Reynolds-averaged Navier-Stokes (RANS), unsteady RANS (URANS), to the dynamic flow structure simulation (DFS). The sub-grid model employed for turbulent mixing and combustion includes the well-mixed model, the linear eddy mixing (LEM) model, and the filtered mass density function (FDF/PDF) model. The starting condition of the injected liquid spray is specified via empirical droplet size correlation, and a five-species single-step global reduced mechanism is employed for fuel chemistry. All the calculations use the same grid whose resolution is of the RANS type. Comparisons of results from various models are presented.

Liu, Nan-Suey↗
NASA NTRS1996

Dynamic Models for LES of Turbulent Front Propagation With a Spectral Method

Direct numerical simulation of turbulent reacting flows places extreme demands on computational resources. At the present time, simulations can be performed only for greatly simplified reaction systems and for very low Reynolds numbers. Direct simulation of more realistic cases occurring at higher Reynolds number and including multiple species and numerous chemical reactions will exceed available computational resources far into the future. Because of this, there is a clear need to develop the technique of large eddy simulation for reacting flows. Unfortunately this task is complicated by the fact that combustion arises from chemical reactions that occur at the smallest scales of the flow. Capturing the large-scale behavior without resolving the small-scale details is extremely difficult in combustion problems. Thus LES modeling for turbulent combustion encounters difficulties not present in modeling momentum transport, in which the main effect of the small scales is to provide dissipation. The difficulty is more pronounced in premixed combustion, where detailed chemistry plays an essential role in determining the flame speed (or overall burning rate); in nonpremixed combustion infinite rate chemistry can be assumed, eliminating the small scale features to a first approximation.

Im, H. G.↗
DOE OSTI2024

Modeling Microwave-Enhanced Chemical Vapor Infiltration Process for Preventing Premature Pore Closure

The chemical vapor infiltration (CVI) process involves infiltrating a porous preform with reacting gases that undergo chemical transformation at high temperatures to deposit the ceramic phase within the pores, ultimately leading to a dense composite. The conventional CVI process in composite manufacturing needs to follow an isothermal approach to minimize temperature differences between the external and internal surfaces of the preform, ensuring that reactive gases infiltrate internal pores before external surfaces seal. Here, this study addresses the challenge of premature pore closure in CVI processes through microwave heating. A frequency-domain microwave solver is developed in OpenFOAM to investigate volumetric heating mechanisms within the preform. Through numerical studies, we demonstrate the capability of microwave heating of creating an inside-out temperature inversion. This inversion accelerates reactions proximal to the preform center, effectively mitigating the risk of premature external pore closure and ensuring uniform densification. The results reveal a significant enhancement in temperature inversion when high-permittivity reflectors are incorporated to generate resonant waves. This microwave heating strategy is then coupled with high-fidelity direct numerical simulation (DNS) of reacting flow, enabling the analysis of resulting densification processes. The DNS includes detailed chemistry and realistic diffusion coefficients. The numerical results can be used to estimate the impact of microwave-induced temperature inversion on densification in productions.

42 ENGINEERING↗
DOE OSTI2024

Modeling Microwave-Enhanced Chemical Vapor Infiltration Process for Preventing Premature Pore Closure

The chemical vapor infiltration (CVI) process involves infiltrating a porous preform with reacting gases that undergo chemical transformation at high temperatures to deposit the ceramic phase within the pores, ultimately leading to a dense composite. The conventional CVI process in composite manufacturing needs to follow an isothermal approach to minimize temperature differences between the external and internal surfaces of the preform, ensuring that reactive gases infiltrate internal pores before external surfaces seal. This study addresses the challenge of premature pore closure in CVI processes through microwave heating. A frequency-domain microwave solver is developed in Open-FOAM to investigate volumetric heating mechanisms within the preform. Through numerical studies, we demonstrate the capability of microwave heating of creating an inside-out temperature inversion. This inversion accelerates reactions proximal to the preform center, effectively mitigating the risk of premature external pore closure and ensuring uniform densification. The results reveal a significant enhancement in temperature inversion when high-permittivity reflectors are incorporated to generate resonant waves. This microwave heating strategy is then coupled with high-fidelity direct numerical simulation (DNS) of reacting flow, enabling the analysis of resulting densification processes. The DNS simulation includes detailed chemistry and realistic diffusion coefficients. The numerical results can be used to estimate the impact of microwave-induced temperature inversion on densification in productions.

Ge, Wenjun↗
NASA NTRS1992

Effect of finite-rate chemistry and unequal Schmidt numbers on turbulent non-premixed flames modeled with single-step chemistry

The interaction between a quasi-laminar flame and a turbulent flowfield is investigated through direct numerical simulations (DNS) of reacting flow in two- and three-dimensional domains. Effects due to finite-rate chemistry are studied using a single step global reaction A (fuel) + B (oxidizer) yields P (product), and by varying a global Damkoehler number, as a result of which the turbulence-chemistry interaction in the flame is found to generate a wide variety of conditions, ranging from near-equilibrium to near-extinction. Differential diffusion effects are studied by changing the Schmidt number of one reactive species to one-half. It is observed that laminar flamelet response is followed within the turbulent flowfield, except in regions where transient effects seem to dominate.

Chen, J. H.↗
NASA NTRS1989

The use of direct numerical simulation in the study of turbulent, chemically-reacting flows

Full turbulence simulations are used here to study the effects of chemical heat release on the large-scale structures in turbulent mixing layers. In agreement with laboratory results, it is found that the heat release lowers the rate at which the mixing layer grows and reduces the rate at which chemical products are formed. The baroclinic torque and thermal expansion in the mixing layer produce changes in the flame vortex structure that act to produce more diffuse vortices than in the constant density case, resulting in lower rotation rates of the large-scale structures. Previously unexplained anomalies observed in the mean velocity profiles of reacting jets and mixing layer are shown to result from vorticity generation by baroclinic torques. Calculations of the energy in the various wavenumbers shows that the heat release has a stabilizing effect on the growth rate of individual modes. This methodology can be applied for Reynolds numbers less than several hundred and for Damkoehler numbers less than about ten.

Riley, J. J.↗
NASA NTRS1991

The direct simulation of high-speed mixing-layers without and with chemical heat release

A direct numerical simulation of high speed reacting and non-reacting flows for H2-air systems is presented. The calculations are made for a convective Mach number of 0.38 with hyperbolic tangent initial profile and finite rate chemical reactions. A higher-order numerical method is used in time accurate mode to time advance the solution to a statistical steady state. About 600 time slices of all the variables are then stored for statistical analysis. It is shown that most of the problems of high-speed combustion with air are characterized by relatively weak heat release. The present study shows that: (1) the convective speed is reduced by heat release by about 10 percent at this convective Mach number M(sub c) = 0.38; (2) the variation of the mean and rms fluctuation of temperature can be explained on the basis of temperature fluctuation between the flame temperature and the ambient; (3) the growth rate with heat release is reduced by 7 percent; and (4) the entrainment is reduced by 25 percent with heat release. These differences are small in comparison with incompressible flow dynamics, and are argued to be due to the reduced importance of heat release in comparison with the large enthalpy gradients resulting from the large-scale vortex dynamics. It is finally suggested that the problems of reduced mixing in high-speed flows are not severely complicated by heat release.

Sekar, B.↗
NASA NTRS1990

Direct simulation of turbulent combustion

Understanding and modeling of turbulent combustion are key-problems in the computation of numerous practical systems. Because of the lack of analytical theories in this field and of the difficulty of performing precise experiments, direct simulation appears to be one of the most attractive tools to use in addressing this problem. The present work can be split into two parts: (1) Development and validation of a direct simulation method for turbulent combustion; (2) Applications of the method to premixed turbulent combustion problems. The goal of part 1 is to define and to test a numerical method for direct simulation of reacting flows. A high level of confidence should be attached to direct simulation results, and this can only be achieved through extensive validation tests. In part 2, direct simulation is used to address some of the many critical problems related to turbulent combustion. At the present time, I have limited this work to premixed combustion and considered only four basic issues: (1) The effect of pressure waves on flame propagation; (2) The interaction between flame fronts and vortices; (3) The influence of curvature on premixed flame fronts; and (4) The validation of flamelet models for premixed turbulent combustion.

Poinsot, T. J.↗
NASA NTRS1987

Mechanisms by which heat release affects the flow field in a chemically reacting, turbulent mixing layer

The mechanisms by which heat release affects the fluid dynamics in a turbulent reacting mixing layer are studied by direct numerical simulation. In agreement with previous laboratory experiments, the heat release is observed to lower the rate at which the mixing layer grows and to reduce the rate at which chemical products are formed. The baroclinic torque and thermal expansion in the mixing layer are shown to produce changes in the flame vortex structure that act to produce more diffuse vortices than in the constant density case, resulting in lower rotation rates of fluid elements. Previously unexplained anomalies observed in the mean velocity profiles of reacting jets and mixing layers are shown to result from vorticity generation by baroclinic torques. The density reductions also lower the generation rates of turbulent kinetic energy and the turbulent shear stresses, resulting in less turbulent mixing of fluid elements. Calculations of the energy in the various wave numbers show that the heat release has a stabilizing effect on the growth rates of individual modes. A linear stability analysis of a simlified model problem confirms this, showing that low density fluid in the mixing region will result in a shift of the frequency of the unstable modes to lower wave numbers (longer wavelengths). The growth rates of the unstable modes decrease, contributing to the slower growth of the mixing layer.

Riley, J. J.↗
NASA NTRS1989

Response of a chemically reacting layer to streamwise vorticity

A series of Direct Numerical Simulations of a temporally evolving shear layer subject to both harmonic (2D) and streamwise (3D) forcing were performed. The interaction and coupling of these various 2D and 3D modes is shown to significantly alter the development of the flow. The scale of the 3D modes is quite important to the coupling process with greatly enhanced mixing and product formation resulting from 3D modes that are rapidly amplified by the spanwise vorticity. In general, the longer wavelength 3D modes are found to be highly efficient at increasing the momentum transport while the shorter wavelengths increase mass transport.

Claus, Russell W.↗
NASA NTRS1994

LES, DNS and RANS for the analysis of high-speed turbulent reacting flows

The objective of this research is to continue our efforts in advancing the state of knowledge in Large Eddy Simulation (LES), Direct Numerical Simulation (DNS), and Reynolds Averaged Navier Stokes (RANS) methods for the analysis of high-speed reacting turbulent flows. In the first phase of this research, conducted within the past six months, focus was in three directions: RANS of turbulent reacting flows by Probability Density Function (PDF) methods, RANS of non-reacting turbulent flows by advanced turbulence closures, and LES of mixing dominated reacting flows by a dynamics subgrid closure. A summary of our efforts within the past six months of this research is provided in this semi-annual progress report.

Givi, Peyman↗
NASA NTRS1991

Mixing and non-equilibrium chemical reaction in a compressible mixing layer

The effects of compressibility, chemical reaction exothermicity, and non-equilibrium chemical modeling in a reacting plane mixing layer were investigated by means of two dimensional direct numerical simulations. The chemical reaction was irreversible and second order of the type A + B yields Products + Heat. The general governing fluid equations of a compressible reacting flow field were solved by means of high order finite difference methods. Physical effects were then determined by examining the response of the mixing layer to variation of the relevant non-dimensionalized parameters. The simulations show that increased compressibility generally results in a suppressed mixing, and consequently a reduced chemical reaction conversion rate. Reaction heat release was found to enhance mixing at the initial stages of the layer growth, but had a stabilizing effect at later times. The increased stability manifested itself in the suppression or delay of the formation of large coherent structures within the flow. Calculations were performed for a constant rate chemical kinetics model and an Arrhenius type kinetic prototype. The choice of the model was shown to have an effect on the development of the flow. The Arrhenius model caused a greater temperature increase due to reaction than the constant kinetic model. This had the same effect as increasing the exothermicity of the reaction. Localized flame quenching was also observed when the Zeldovich number was relatively large.

Steinberger, Craig J.↗