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At least 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

SUNDIALS time integrators for exascale applications with many independent systems of ordinary differential equations

Many complex systems can be accurately modeled as a set of coupled time-dependent partial differential equations (PDEs). However, solving such equations can be prohibitively expensive, easily taxing the world’s largest supercomputers. One pragmatic strategy for attacking such problems is to split the PDEs into components that can more easily be solved in isolation. This operator splitting approach is used ubiquitously across scientific domains, and in many cases leads to a set of ordinary differential equations (ODEs) that need to be solved as part of a larger “outer-loop” time-stepping approach. The SUNDIALS library provides a plethora of robust time integration algorithms for solving ODEs, and the U.S. Department of Energy Exascale Computing Project (ECP) has supported its extension to applications on exascale-capable computing hardware. In this paper, we highlight some SUNDIALS capabilities and its deployment in combustion and cosmology application codes (Pele and Nyx, respectively) where operator splitting gives rise to numerous, small ODE systems that must be solved concurrently.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Finite flame thickness effects on Kolmogorov-Petrovsky-Piskunov turbulent burning velocities

KPP (Kolmogorov-Petrovsky-Piskunov) solutions of the reaction-diffusion equation have application in various physical phenomena occurring in biology, ecology, and reacting flows. In particular, these solutions are commonly used in turbulent combustion to scale turbulent burning velocities. Subject to certain conditions on reaction rate profile through the flame brush and turbulent diffusivity, this theory relates the turbulent burning velocity to the derivative of the reaction rate ($\tilde{ω}$) at the leading edge of the flame brush ($d\tilde{ω}$/$d\tilde{c}$ | $\tilde{c} =$0 ). Such waves are often referred to as “pulled fronts.” However, turbulent flames never actually satisfy the KPP conditions for a pulled front, as the turbulent flame brush, parametrized here by the thickness δ t , consists of an ensemble of laminar flamelets of thickness δ, where ε=δ/δ t $\ll$ 1 is very small, but nonzero, and $d\tilde{ω}$ /$d\tilde{c}$ tends to zero at the brush leading edge for high activation energy, combustion-type kinetics. Here, this paper analyzes these effects on KPP wave solutions, parametrized by ε=δ/δ t and Zeldovich number Ze focusing on whether turbulent flames retain their pulled front character and what the correction to the KPP wave speed is. Variational solutions of the reaction-diffusion equation show that the solution can be expanded in powers of 1/|ln⁡ε|. Both numerical and asymptotic results are presented, showing that the wave still exhibits pulled front solutions but with significant corrections to the KPP result. The leading order correction is of the form |ln⁡ε| –2 and independent of Ze. Higher order corrections are function of both ε and Ze. However, the dominant factor influencing the wave speed correction is due to the finite ε, with Ze exhibiting a weaker effect.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

A projection-based analytical Jacobian framework for chemical kinetics applications

A major challenge in simulating complex combustion systems with detailed chemical kinetic models is the cost of integrating the chemical source terms, often done using stiff ODE solvers that require frequent Jacobian evaluations. Using analytically derived Jacobian matrices instead of divided-difference-based numerical Jacobian approximations can significantly reduce the associated computational cost. However, ambiguities arise in the formulation of analytical Jacobians because the chemical state of the system, or state vector, can be expressed in multiple ways, involving variables that are typically not independent from one another. Here, in this work, the consequences of those ambiguities on practical calculations are characterized in detail, and a generalized, projection-based framework is proposed as a mitigation strategy. Performances are assessed in a series of test cases involving a variety of configurations and numerical solution approaches. Results show that with proper treatment, commonly used analytical Jacobian formulations can be considered as equivalent for practical purposes, thereby alleviating concerns that the state vector chosen to express the governing equations and corresponding analytical Jacobian may significantly impact the accuracy of the simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Reduced Models for Chemical Kinetics derived from Parallel Ensemble Simulations of Stirred Reactors

Detailed chemical kinetic models are essential to improve the predictive capability of computational fluid dynamics (CFD) simulations and to impact the development of next generation combustion technologies. However, such detailed kinetic models are beyond the reach of CFD codes due to the computational cost of transporting additional chemical degrees of freedom. Reduced order models for combustion kinetics exploit the presence of lower dimensional manifolds in the state space and require far fewer number of scalars to be transported as part of CFD simulations. In this paper, we describe the software infrastructure developed to allow large ensembles of stirred reactor configurations with detailed chemical kinetics. The canonical reactor simulations are incorporated in a workflow with sparse grid and data reduction methodologies aimed at development of reduced order models. We present results from analyzing the results of the stirred reactor calculations for syngas mixture using principal component analysis (PCA) and neural network methodologies. The results show that nonlinear autoencoder model can surpass PCA in representing the original dataset with far fewer degrees of freedom.

Zhang, Pei↗
DOE OSTI2024

Macroscale properties and atomic-scale mechanisms of ash removal in low-temperature hydrothermal carbonization

Biogenic ash is a significant impediment to the utilization of agricultural residues in biofuel production. Such challenge can be addressed by various treatments, as demonstrated in this study on the experimental and computational mechanisms involved in the hydrothermal treatment (HT) of wheat straw. A combination of classical (all-atom) molecular dynamics simulations of cellulose carrying silica and calcium species, along with first principles quantum chemical calculations, indicates the dissociation of inorganics from the cellulose with increased HT temperature. Here, this observation is confirmed by experimental evidence of effective ash removal by HT, showing at least 50% removal of sulfur, chlorine, potassium, and calcium, and 12.5% of silica, leading to a reduced total ash content (from 6.7% to 4.2%).Changes in structural features upon HT, such as surface cellular structure and porosity, were revealed, accompanied by an increased specific surface area (from 1.17 to 6.34 m 2 /g). Our simulations suggest that silica binds tightly to the hydrophobic face of cellulose at room temperature, but HT significantly reduces the binding free energy of association with both hydrophobic and hydrophilic surfaces. Most significantly, ash removal leads to an increased calorific value, rising from approximately 16 MJ/kg to about 19 MJ/kg, along with improved thermal behavior. The improved integration combustion index parameter S indicates that the combustion properties improve with ash removal efficiency. The proposed atomic-level mechanism for the observed removal of inorganics during mild HT underscores the potential of such treatment in producing energy-dense wheat straw, a widely available agricultural residue.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1977

Fluidized bed combustor modeling

A general mathematical model for the prediction of performance of a fluidized bed coal combustor (FBC) is developed. The basic elements of the model consist of: (1) hydrodynamics of gas and solids in the combustor; (2) description of gas and solids contacting pattern; (3) kinetics of combustion; and (4) absorption of SO2 by limestone in the bed. The model is capable of calculating the combustion efficiency, axial bed temperature profile, carbon hold-up in the bed, oxygen and SO2 concentrations in the bubble and emulsion phases, sulfur retention efficiency and particulate carry over by elutriation. The effects of bed geometry, excess air, location of heat transfer coils in the bed, calcium to sulfur ratio in the feeds, etc. are examined. The calculated results are compared with experimental data. Agreement between the calculated results and the observed data are satisfactory in most cases. Recommendations to enhance the accuracy of prediction of the model are suggested.

Horio, M.↗
DOE OSTI2022

Modeling Combustion Reaction ODEs with Neural Networks

The chemistry of combustion reactions is complex as it involves many species and reactions. In practice, such a system is often modeled computationally using an empirically derived chemical mechanism. Given the large range of reaction rates, the system is then time evolved using a stiff ODE solver. However, even when reduced chemical mechanisms are employed, the system can become computationally expensive for two-dimensional or three-dimensional systems. Such systems can also face problems with instability. As such, it is desirable to find a cheaper, stable alternative to solving the reaction system. Neural networks offer the potential to learn these reaction ODEs and time evolve a combustion reaction in a more cost-efficient manner than stiff ODE solvers. In this study, a variety of neural networks are trained on zero-dimensional Cantera simulations of methane combustion with varying initial conditions. Several predictive approaches as well as several neural network architectures (artificial neural network with dropout, ResNet, and Neural ODE) are compared in their ability to predict combustion trajectories. Promising models are then identified.

combustion kinetics↗
DOE OSTI2024

Extinction of Premixed Counterflow Ammonia-Air Flames

The effects of radiative heat loss and pressure on premixed counterflow ammonia-air flames have been investigated as a function of equivalence ratio. Non-adiabatic counterflow premixed flame simulations incorporating detailed chemistry, transport and radiative heat transfer in the optically thin limit have been employed to elucidate important underlying physics and extinction characteristics. Non-adiabatic counterflow premixed computations show that the combined effects of positive flame stretch and radiative heat loss for sub-unity Lewis number mixtures lead to the extension of the lean flammability limit for ammonia-air flames, revealing a C-shaped curve near the lean flammability limit that exhibits both radiative-induced and stretch-induced extinction states. The computations compare favorably with the experimentally determined extinction stretch rate values for the stretch-induced extinction states over a wide range of equivalence ratios at different pressures up to 6 atm.

10 SYNTHETIC FUELS↗
NASA NTRS1990

Kinetics and mechanism of soot formation in hydrocarbon combustion

The focus of this work was on kinetic modeling. The specific objectives were: detailed modeling of soot formation in premixed flames, elucidation of the effects of fuel structure on the pathway to soot, and the development of a numerical technique for accurate modeling of soot particle coagulation and surface growth. Those tasks were successfully completed and are briefly summarized.

Frenklach, Michael↗
NASA NTRS1993

The promising chemical kinetics for the simulation of propane-air combustion with KIVA-II code

The development of chemical kinetics for the simulation of propane-air combustion with the use of computer code KIVA-II since 1989 is summarized here. In order to let readers understand the general feature well, a brief description of the KIVA-II code, specially related with the chemical reactions is also given. Then the results of recent work with 20 reaction mechanism is presented. It is also compared with the 5 reaction mechanism. It may be expected that the numerical stability of the 20 reaction mechanism is better as compared to that of 5 reaction mechanism, but the CPU time of the CRAY computer is much longer. Details are presented in the paper.

Ying, S. J.↗
DOE OSTI2020

An extended methodology for automated calculations of non-Boltzmann kinetic sequences: H + C 2 H 2 + X and combustion impact

It is generally assumed in phenomenological kinetic models that bimolecular reactions only occur between species whose rovibrational energy follows a Boltzmann (thermal) distribution. That is, any complexes initially formed in non-Boltzmann distributions are assumed to be thermalized by energy-transferring collisions prior to bimolecular reactions. Given the high mole fractions of reactive species, X, in combustion environments, reactive collisions of the complexes with X often occur on the same timescale as energy-transferring collisions – yielding sequences proceeding through non-Boltzmann intermediates across multiple potential energy surfaces. Recent studies have shown that such non-Boltzmann kinetic sequences can have substantial impact on the global reactivity in combustion systems. Simulations of these non-Boltzmann reaction sequences, which can be described in phenomenological kinetic models via chemically termolecular reactions, require that rovibrational excitation from one potential energy surface be carried over to the next. Here this paper presents an extended theoretical and computational methodology that couples multiple master equations and derives rate constants for phenomenological reactions describing the conversion of thermal reactants to thermal products for use in phenomenological kinetic schemes. The methodology is then implemented using in-house scripts for non-Boltzmann sequences involving C2H$^*_3$ + X (with X = O 2 , H, and OH) where C 2 H$^*_3$ is formed via H + C 2 H 2 association – which were identified as having strong potential for influencing combustion predictions in a recent study. The results reveal that non-Boltzmann reaction sequences for X = O 2 (the primary focus of this paper) significantly alters the total conversion rate from H + C 2 H 2 to products and product branching fractions from those of thermal sequential pathways. Furthermore, the present results demonstrate that non-Boltzmann reaction sequences have significant impact – as high as an order of magnitude – on predicted ignition delay times. Similarly, they yield significantly different dependence of ignition delay times with temperature and O 2 mole fraction – yielding signatures that are likely observable experimentally.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1984

Comparison of numerical techniques for integration of stiff ordinary differential equations arising in combustion chemistry

The efficiency and accuracy of several algorithms recently developed for the efficient numerical integration of stiff ordinary differential equations are compared. The methods examined include two general-purpose codes, EPISODE and LSODE, and three codes (CHEMEQ, CREK1D, and GCKP84) developed specifically to integrate chemical kinetic rate equations. The codes are applied to two test problems drawn from combustion kinetics. The comparisons show that LSODE is the fastest code currently available for the integration of combustion kinetic rate equations. An important finding is that an interactive solution of the algebraic energy conservation equation to compute the temperature does not result in significant errors. In addition, this method is more efficient than evaluating the temperature by integrating its time derivative. Significant reductions in computational work are realized by updating the rate constants (k = at(supra N) N exp(-E/RT) only when the temperature change exceeds an amount delta T that is problem dependent. An approximate expression for the automatic evaluation of delta T is derived and is shown to result in increased efficiency.

Radhakrishnan, K.↗
DOE OSTI2020

Ignition delay time and CO time-history measurements in a shock tube during high performance jet fuel surrogate combustion

The chemical kinetics of diisobutylene, a proposed biofuel, has been studied behind reflected shock waves near 10 atm over a temperature range of 1186 – 1414 K. A stoichiometric mixture consisting of 0.15% diisobutylene was used to investigate ignition behavior and speciation during oxidation experiments performed in a shock tube. Time resolved measurements of carbon monoxide were measured behind reflected shock waves with a continuous wave quantum cascade laser centered at a frequency of 2046.20 cm^-1 using a fixed-wavelength spectroscopy scheme.

09 BIOMASS FUELS↗
NASA NTRS1957

Relation of Turbojet and Ramjet Combustion Efficiency to Second-Order Reaction Kinetics and Fundamental Flame Speed

Theoretical studies of the turbojet and ramjet combustion process are summarized and the resulting equations are applied to experimental data obtained from various combustor tests. The theoretical treatment assumes that one step in the over-all chain of processes which constitute jet-engine combustion is sufficiently slow to be the rate-controlling step that determines combustion efficiency.

Childs, J Howard↗
NASA NTRS2000

Paralinear Oxidation of CVD SiC in Simulated Fuel-Rich Combustion

The oxidation kinetics of CVD SiC were measured by thermogravimetric analysis (TGA) in a 4H2 (central dot) 12H2O (central dot) 10CO (central dot) 7CO2 (central dot) 67N2 gas mixture flowing at 0.44 cm/s at temperatures between 1300 and 1450 C in fused quartz furnace tubes at I atm total pressure. The SiC was oxidized to form solid SiO2. At less than or = 1350 C, the SiO2 was in turn volatilized. Volatilization kinetics were consistent with the thermodynamic predictions based on SiO formation. These two simultaneous reactions resulted in overall paralinear kinetics. A curve fitting technique was used to determine the linear and parabolic rate constants from the paralinear kinetic data. Volatilization of the protective SiO2 scale resulted in accelerated consumption of SiC. Recession rates under conditions more representative of actual combustors were estimated from the furnace data.

Fox, Dennis S.↗
NASA NTRS2002

Numerical Simulation of the Combustion of Fuel Droplets: Finite Rate Kinetics and Flame Zone Grid Adaptation (CEFD)

The NASA Nebraska Space Grant (NSGC) & EPSCoR programs have continued their effort to support outstanding research endeavors by funding the Numerical Simulation of the Combustion of Fuel Droplets study at the University of Nebraska at Lincoln (UNL). This team of researchers has developed a transient numerical model to study the combustion of suspended and moving droplets. The engines that propel missiles, jets, and many other devices are dependent upon combustion. Therefore, data concerning the combustion of fuel droplets is of immediate relevance to aviation and aeronautical personnel, especially those involved in flight operations. The experiments being conducted by Dr. Gogos and Dr. Nayagam s research teams, allow investigators to gather data for comparison with theoretical predictions of burning rates, flame structures, and extinction conditions. The consequent improved hndamental understanding droplet combustion may contribute to the clean and safe utilization of fossil hels (Williams, Dryer, Haggard & Nayagam, 1997, 72). The present state of knowledge on convective extinction of he1 droplets derives fiom experiments conducted under normal gravity conditions. However, any data obtained with suspended droplets under normal gravity are grossly affected by gravity. The need to obtain experimental data under microgravity conditions is therefore well justified and addresses one of the goals of NASA s Human Exploration and Development of Space (HEDS) microgravity combustion experiment.

Gogos, George↗
DOE OSTI2020

Benchmarking the Performance of the ReaxFF Reactive Force Field on Hydrogen Combustion Systems

A thorough understanding of the kinetics and dynamics of combusting mixtures is of considerable interest, especially in regimes beyond the reach of current experimental validation. The ReaxFF reactive force field method has provided a way to simulate large-scale systems of hydrogen combustion via a parametrized potential that can simulate bond breaking. This modeling approach has been applied to hydrogen combustion, as well as myriad other reactive chemical systems. In this work, we benchmark the performance of several common parametrizations of this potential against higher-level quantum mechanical (QM) approaches. We demonstrate instances where these parametrizations of the ReaxFF potential fail both quantitatively and qualitatively to describe reactive events relevant for hydrogen combustion systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗