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At least 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Novel Solver Algorithms for Nearly Singular Linear Systems Arising in Combustion Modelling

Direct Numerical Simulations of realistic combustion devices are extremely challenging due to the wide separation of scales in the simulation, for example an internal combustion (IC) engine chamber, and the flame thickness of a high-pressure flame. The PeleLMeX solver uses adaptive mesh refinement (AMR) to evolve multi-species reacting flows in the low Mach number limit at the Exascale and relies on an embedded boundary (EB) approach to represent complex geometries. In that framework, the EB geometries often give rise to very small cut-cells along the boundary, which translate into extreme ill-conditioning of the pressure-projection, with eigenvalues that span 15-16 orders of magnitude. In this talk, we focus on the case of a typical IC piston bowl geometry for which we present on a novel approach towards solving these nearly singular linear systems with ILU-based, C-AMG smoothers on massively parallel architectures. In particular, we use scaling and equilibration algorithms to handle the non-normality of the upper triangular factors. This enables us to approximate the highly sequential triangular solve algorithm, embedded in the AMG smoothing-solve phase, with Jacobi iterations. This approximation can be written as a convergent Neumann series whose terms are composed of highly parallel sparse matrix vector multiplications. The result is an algorithm that substantially decreases setup and solve time, compared to state-of-the-art, for these challenging linear systems.

combustion modelling↗
DOE OSTI2022

DNS of Hydrodynamic Instabilities of Laminar H2/O2/N2 Flames at Elevated Pressure

The atypical combustion properties of hydrogen have long provided an interest for hydrogen-enriched combustion, emphasized in recent years by increasingly stringent emission regulations. Significant work has been focused on the small hydrocarbon(C1-C3)/hydrogen blends, but much less is known about the effect of hydrogen on heavier hydrocarbon combustion, of interest for the aviation and automotive industry. In this work, we perform direct numerical simulations (DNS) of spherically expanding laminar n-dodecane/H2 flames in a constant-volume vessel at elevated pressure and a range of hydrogen seeding levels. A low Mach number model is used to represent the gas and flame dynamics allowing for a temporally varying, spatially homogeneous pressure field, while also enabling numerical evolution of the system numerically at time step sizes governed by the advective CFL limit rather than acoustic processes. We use an adaptive mesh refinement (AMR) approach to tackle the large separation of scales associated with high pressure premixed flame surfaces propagating in a laboratory-scale closed domain. We incorporate detailed chemistry and transport models for the reacting flow and focus the analysis on the effects of the pressure rise on the flame propagation characteristics and morphology as the hydrogen content is increased. The presence of fast diffusive H2 and the pressure rise results in dramatic thinning of the flame and the potential onset of hydrodyanmic and theromdiffusive instabilities. We assess the potential role of these instabilities on the ability to accurately measure laminar burning speed experimentally based on the mean flame surface propagation speed.

high pressure↗
DOE OSTI2023

Gas-Liquid Flow Modeling for Renewable Fuels Production

Aerobic/anaerobic and gas fermentation pathways have emerged as promising new technologies for the generation of renewable fuels/chemicals from biomass derived sugars, and mixtures of greenhouse/energy rich gas streams (CO2/CH4/H2/CO) via microbial action. Example pathways include sugars-to-ethanol conversion, biomethanation (CO2/H2 to CH4), biogas upgrading, CO fermentation and wet-waste conversion. Gas and liquid phase transport, mass-transfer, and mixing physics at large length scales can significantly affect microbial conversion rates, particularly when the microbial reaction requires a narrow set of conditions. These phenomena are difficult to study in small-scale bench-top reactors that are typically well-mixed. Predictive computational fluid dynamics (CFD) based simulations can therefore aid in the scale-up, design and optimization of these reactors. This work presents multiphase Euler-Euler CFD simulations of at-scale (~500 m3) bioreactors. Our mathematical model treats the gas and liquid as interpenetrating phases. This approach reduces the computational complexity of tracking individual gas bubbles that are several orders of magnitude smaller than reactor dimensions. We solve the Reynolds averaged Navier-Stokes (RANS) multiphase equations that account for phase and chemical species transport, interphase mass and momentum transfer and uses a phenomenological model for gas uptake by microbes. We use a customized solver derived from open-source CFD toolbox, OpenFOAM [1], to perform these simulations, which has been validated against small-scale reactors in our previous work [2]. There is currently a knowledge-gap regarding bubble-size distributions when using gas mixtures with vastly different properties, which can have a significant impact overall mass-transfer. For example, hydrogen bubbles are more buoyant compared to other relatively heavier gases (CO2/CH4/CO), resulting in a large distribution of residence times and bubble sizes. This work therefore develops a deeper understanding of bubble dynamics and interphase mass transfer in such heterogenous gas mixtures through well-resolved computational models. We use a population balance model (PBM) for bubble-size-distribution modeling that is validated against small-scale experiments in our solver with an uncertainty quantification study for bubble coalescence and break-up model parameters. Results pertaining to multiple simulations of gas-fermentation reactors are presented where gas mixtures with varying compositions of CO2/CH4/CO/H2 are imposed at the sparger boundaries. The spatio-temporal variations in bubble-size distribution and mass transfer coefficient are analyzed for varying superficial velocities and gas-compositions for varying sizes of bubble-column and airlift reactors. This work will also examine the performance of different reactor designs, viz. bubble column reactor, airlift reactor with an internal draft tube, and a stirred-tank reactor with Rushton impellers. Reactor mass-transfer coefficient, gas hold-up, and dissolved gas distribution are critically analyzed among reactors, and sensitivity studies pertaining to gas flow rates and reactor geometry will be presented. [1] Weller, H., Tabor, G., Jasak, H. and Fureby, C., A tensorial approach to computational continuum mechanics using object-oriented techniques, Computers in physics, 12, 6, 620--631, 1998. [2] Rahimi, M., Sitaraman, H., Humbird, D. and Stickel, J., Computational fluid dynamics study of full-scale aerobic bioreactors: Evaluation of gas-liquid mass transfer, oxygen uptake, and dynamic oxygen distribution, Chemical Engineering Research and Design, 139: 283-295.

BIOMASS FUELS↗
DOE OSTI2024

Influence of Real Gas Effects on Chemical Kinetics in Oxycombustion in Supercritical Carbon Dioxide

Oxycombustion in supercritical carbon dioxide is an integral part of the Allam Cycle, a technology that enables carbon-neutral use of fossil-fuels and carbon-negative use of biofuels. We simulate oxycombustion in a realistic combustor geometry for two sets of fuel conditions: pure methane, and a 40 percent methane/60 percent carbon dioxide blend, both at 343.15 K. The fuel jet mixes with a preheated swirler of 20 percent oxygen and 80 percent carbon dioxide at 1005.35 K, with a 100 percent carbon dioxide coflow at 783.15 K. The entire system operates at a pressure of 300 bar, putting the entire system above the critical temperature and pressure of carbon dioxide. Simulations are performed using PeleC, a compressible block-structured adaptive-mesh refinement (AMR) reacting flow code. Direct comparison of results using thermodynamically self-consistent implementations of the ideal gas equation of state and the Soave-Redlich-Kwong (SRK) equation of state allow quantification of the real gas impacts on combustion kinetics, flow temperatures, and pollutant formation.

carbon dioxide↗
DOE OSTI2024

High-Fidelity Arc-Discharge Model for Hydrogen-Plasma-Smelting-Reduction of Iron Ore

Electrification and use of renewable hydrogen is currently a necessity for decarbonizing the iron-and-steel industry. In this regard, hydrogen plasma smelting reduction (HPSR) is a novel pathway that is being explored for reduction of iron ore. HPSR provides several decarbonization merits compared to conventional blast furnaces. Firstly, the use of renewable hydrogen drastically reduces the CO2 emissions compared to the use of coke. Secondly, renewable electricity in the form of a thermal plasma for making reactive hydrogen species (radicals, ions) are more efficient at reducing iron ore compared to neutral H2. Thirdly, a molten product compatible with downstream processes is obtained from the intense heat transfer from the plasma. However, the scale-up of this technology requires fundamental exploration of hydrogen plasma dynamics and its interaction with complex solid material that include phase changing iron-ore and slag. In this work, we present a first principles continuum scale model for thermal plasmas in Ar/H2 gas mixtures typically used for HPSR. The thermal plasma governing equations for mass, momentum and energy with Lorentz force and Joule heating source terms are solved along with electromagnetic equations for electrostatic and magnetic vector potential. Our solver will be based on Pele, a suite of reacting flow solvers designed for advanced scientific computing architectures (Henry De Frahan et al., Proceedings of SIAM Parallel Processing, 13-25, 2024), and will utilize adaptive mesh generation for enhanced resolutions at locations of intense physicochemical interactions. This study will present the impact of Ar to H2 ratios on excited/dissociated hydrogen species concentrations, plasma temperature and conductivity along with the impact of outgassed species (water, metal vapor, O, OH radicals) from ore surface on gas phase chemistry. Furthermore, the heat and species flux to the surface will be quantified as a function of applied voltages in a transferred arc configuration.

hydrogen plasma↗
DOE OSTI2025

Towards stabilization of pressurized oxy-coal diffusion flames

Designing an effective burner is vital for the development of pressurized oxy-fuel combustion technologies. Turbulent jet diffusion burners are adopted for the pressurized oxy-combustor in this research and a bluff-body is employed to create a recirculation zone to stabilize the flame in pressurized oxy-combustor. The objective of this numerical work is to perform a systematic analysis of the characteristics of this pressurized non-premixed flame. Specifically, a 15-bar POFC combustor of power 100 kWth is modeled employing the Ansys FLUENT commercial platform, using Reynolds-averaged Navier-Stokes (RANS) modeling. The present computational work focuses on identifying the aerothermodynamic features of the isothermal and reacting flow with a disk-shape bluff-body. Results show that fuel-oxidizer stream momentum ratio has great impacts on the temperature profile of the down-fired, co-axial, pressurized oxy-coal, diffusion flame. Parametric study of the width of the burner tip identifies an optimal range for this pressurized burner.

Li, Lei↗
NASA NTRS1987

Numerical solutions of chemically reacting and radiating flows

The two-dimensional spatially elliptic Navier-Stokes equations are used to investigate the chemically reacting and radiating supersonic flow of the hydrogen-air system between two parallel plates and in a channel with a ten-degree compression-expansion ramp at the lower boundary. The explicit unsplit finite-difference technique of MacCormack is used to advance the governing equations in time until convergence is achieved. The chemistry source term in the species equation is treated implicitly to alleviate the stiffness associated with fast reactions. The tangent slab approximation is employed in the radiative flux formulation. Both pseudo-gray and nongray models are used to represent the absorption-emission characteristics of the participating species. Results obtained for specific conditions indicate that the radiative interaction can have a significant influence on the flow field.

Mani, M.↗
DOE OSTI2023

A reacting multiphase computational flow model for 2,3-butanediol synthesis in industrial-scale bioreactors

The microbe, Zymomonas mobilis, can efficiently convert sugars to 2,3 butanediol (BDO), an important intermediate for downstream chemical products, only in a well-controlled microaerated environment. However, controlling oxygen distribution in industrial-scale bioreactors is challenging, and at-scale BDO production is hard to optimize using traditional engineering methods. This study takes a step towards addressing this problem through a computational model for reacting multiphase flows in large-scale bioreactors. A phenomenological metabolic model was first developed and validated against experiments, and then it was coupled to a multiphase computational fluid dynamics (CFD) solver using a subcycling algorithm for simulating long conversion times (~30 hours). Large-scale (~500 m 3 ) bubble column simulations using this coupled approach demonstrated a 25% improvement in BDO yield with low sparging rates (0.002 m/s) and low height-to-diameter ratio (0.875) compared to a baseline bubble column (35 m height, 5 m diameter) with a superficial gas velocity of 0.06 m/s.

09 BIOMASS FUELS↗
NASA NTRS1996

A-priori testing of sub-grid models for chemically reacting nonpremixed turbulent shear flows

The beta-assumed-pdf approximation of (Cook & Riley 1994) is tested as a subgrid model for the LES computation of nonpremixed turbulent reacting flows, in the limit of cold infinitely fast chemistry, for two plane turbulent mixing layers with different degrees of intermittency. Excellent results are obtained for the computation of integrals properties such as product mass fraction, and the model is applied to other quantities such as powers of the temperature and the pdf of the scalar itself. Even in these cases the errors are small enough to be useful in practical applications. The analysis is extended to slightly out of equilibrium problems such as the generation of radicals, and formulated in terms of the pdf of the scalar gradients. It is shown that the conditional gradient distribution is universal in a wide range of cases whose limits are established. Within those limits, engineering approximations to the radical concentration are also possible. It is argued that the experiments in this paper are essentially in the limit of infinite Reynolds number.

Jimenez, J.↗
NASA NTRSDate not supplied

Comparison Between DSMC and CFD for Hypersonic Planetary Entry Simulations

Hypersonic planetary entry flows span a wide range of Knudsen numbers between rarefied and continuum flows. While computational fluid dynamics (CFD) techniques cannot provide an accurate solution for flows in the rarefied regime, the direct simulation Monte Carlo (DSMC) method is capable of providing accurate solutions for flows in both in the rarefied and continuum regimes but becomes prohibitively expensive as the Knudsen number decreases. For the purpose of thermal protection systems (TPS) design and post-flight reconstruction, various selected points along an entry trajectory are often solved using hypersonic solvers. The quantities of interest that are obtained from that exercise are generally surface quantities, such as pressure, heat flux and enthalpy. Then, material response solvers are used to either design the heat shield to an optimal thickness based on a choice of material, or to provide in-depth heating profiles through the material at various select locations, and compare with flight instrumentation such as the ones that flew on NASA’s two most recent Mars missions, MSL and Mars2020. While most of the heating is generally experienced during the continuum part of the entry, the heating within the rarefied regime is significant for some atmospheres, and hence the flow solutions need to be computed using the DSMC method. Ensuring consistency between hypersonic CFD and the DSMC is crucial so that reliable surface quantities can be passed to material response solvers. Studies were performed to compare the two methods at various select locations, for both non-reacting argon flows as well reacting CO2/N2 flows. Preliminary conclusions show that, for non-reacting flows, the agreement between the two methods for surface heating is excellent (within expected uncertainties) for a freestream Knudsen number of 0.0006, and gets progressively worse as the Knudsen number increases to 0.06. Continuum breakdown analyses were performed and showed that, in general, the Gradient Length Local Knudsen number (KnGLL) from Boyd and associated criterion (KnGLL > 0.05) seems conservative in predicting zones of breakdown in the flow, and associated errors for surface quantities. Updated criteria of KnGLL = 2.0 and 0.5 appear to be more appropriate for surface and flow quantities, respectively. Furthermore, when studying reacting flows, our studies showed that while flow quantities are highly dependent on relaxation parameters and chemistry rates, it is possible to obtain a good agreement for surface heating, as long as the continuum breakdown is minimal.

DSMC↗
NASA NTRSDate not supplied

Comparison Between DSMC and CFD for Hypersonic Planetary Entry Simulations

Hypersonic planetary entry flows span a wide range of Knudsen numbers between rarefied and continuum flows. While computational fluid dynamics (CFD) techniques cannot provide an accurate solution for flows in the rarefied regime, the direct simulation Monte Carlo (DSMC) method is capable of providing accurate solutions for flows in both in the rarefied and continuum regimes but becomes prohibitively expensive as the Knudsen number decreases. For the purpose of thermal protection systems (TPS) design and post-flight reconstruction, various selected points along an entry trajectory are often solved using hypersonic solvers. The quantities of interest that are obtained from that exercise are generally surface quantities, such as pressure, heat flux and enthalpy. Then, material response solvers are used to either design the heat shield to an optimal thickness based on a choice of material, or to provide in-depth heating profiles through the material at various select locations, and compare with flight instrumentation such as the ones that flew on NASA’s two most recent Mars missions, MSL and Mars2020. While most of the heating is generally experienced during the continuum part of the entry, the heating within the rarefied regime is significant for some atmospheres, and hence the flow solutions need to be computed using the DSMC method. Ensuring consistency between hypersonic CFD and the DSMC is crucial so that reliable surface quantities can be passed to material response solvers. Studies were performed to compare the two methods at various select locations, for both non-reacting argon flows as well reacting CO2/N2 flows. Preliminary conclusions show that, for non-reacting flows, the agreement between the two methods for surface heating is excellent (within expected uncertainties) for a freestream Knudsen number of 0.0006, and gets progressively worse as the Knudsen number increases to 0.06. Continuum breakdown analyses were performed and showed that, in general, the Gradient Length Local Knudsen number (KnGLL) from Boyd [1] and associated criteria (KnGLL > 0.05) can be accurately used to predict zones of breakdown in the flow, and associated errors for surface quantities. Furthermore, when studying reacting flow, our studies showed that while flow quantities are highly dependent on relaxation parameters and chemistry rates, it is possible to obtain a good agreement for surface heating, as long as the continuum breakdown in minimal (see Fig. 1). Finally, we studied the impact of the grid refinement on the surface quantities in DSMC.

DSMC↗
NASA NTRS1975

A generalized hyperbolic marching method for chemically reacting 3-D supersonic flow using a splitting technique

A generalized hyperbolic marching method employing a nonorthogonal coordinate system and using a split differencing scheme for calculating steady supersonic flow over aerodynamic shapes is presented. It is a second-order-accurate mixed explicit-implicit procedure that solves the inviscid adiabatic and nondiffusive equations for chemically reacting flow in integral conservation-law form. The relationship between the integral and differential forms of the equations are examined and the relative merits of each discussed. The method admits initial Cauchy data situated on any arbitrary surface and integrates them forward along a general curvilinear coordinate, distorting and deforming the surface as it advances. The chemical kinetics term is split from the convective terms which are themselves dimensionally split, thereby freeing the fluid operators from the restricted step-size imposed by the chemical reactions and increasing the computational efficiency. The accuracy of this splitting technique is analyzed, a sufficient stability criterion is established, and comparisons are made with another method.

Rizzi, A. W.↗
NASA NTRS1983

Monte Carlo Modeling in Elliptic Flows

A Monte Carlo method capable of predicting scalar (e.g., concentration) probability density functions (pdf's) in nonreacting and reacting elliptic flows was developed. A research combustor specifically designed to provide measurements of concentration and temperature pdf's in nonreacting and reacting flows is emphasized.

Radhakrishnan, K.↗
NASA NTRS1972

Description of a computer program to calculate reacting supersonic internal flow fields with shock waves using viscous characteristics: Program manual and sample calculations

A computer program for calculating internal supersonic flow fields with chemical reactions and shock waves typical of supersonic combustion chambers with either wall or mid-stream injectors is described. The usefulness and limitations of the program are indicated. The program manual and listing are presented along with a sample calculation.

Cavalleri, R. J.↗