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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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At least 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Multi-Scale Modeling Framework for Mercury Biogeochemistry

Multi-Scale modeling of mercury (Hg) geochemical speciation and reactions has been performed by integrating atomistic quantum chemical calculations with continuum scale speciation models. Major progress has been made in the improvement of quantum chemical models to calculate critical thermodynamic data for Hg complexes in aquatic environments. Rapid and reliable quantum chemical approaches have been developed for calculating acid dissociation constants (pK a ) and stability constants (log K), with calculated mean unsigned errors of 0.5 and 1.5 log units, respectively for ligand molecules and Hg complexes. At the continuum scale, systematic analysis of uncertainty propagation in mercury (Hg) speciation modeling has been conducted and was used to identify environmental conditions under which thermodynamic constant uncertainties are significant and recommended to be accounted for. The integrated framework for multi-scale modeling of mercury geochemistry is open to the research community through the web-based multiscale modeling aqueous speciation resource, AQUA-MER. The improved quantum chemical approaches for thermodynamic constant calculations are accessible through AQUA-MER and can be used to provide the missing constants in the continuum scale speciation calculations. In addition to low molecular mass Hg complex speciation, modeling natural aquatic environments also involve the transport of high molecular weight dissolved organic matter (DOM) in reactive flows simultaneously with equilibrium and kinetic reactions. To this end, atomistic MD simulations were performed to capture the details of aggregation, mechanisms and distribution of functional groups in DOM at the molecular level. The elemental composition and calculated bulk properties of the DOM models are in close agreement with experimental measurements. A travel-time based reactive transport model in the hyporheic zone of stream corridors was established for the multicomponent Hg-DOM-S system and implemented through PFLOTRAN.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Novel method to control explosive shock sensitivity: A mesoscale study to understand the effect of thermally expandable microsphere (TEM) inclusions in high explosives (HE) microstructure

When the void content and/or void structure of a high explosive (HE) is altered by some means (i.e., bulk heating or mechanical damage), the shock initiation behavior of the material changes. The ability to precisely predict the change in shock sensitivity after an HE has undergone microstructural changes is a crucial capability in multi-scale reactive flow models. Here, we utilize thermally expandable microspheres (TEMs) as a dopant in a polymer bonded explosive (PBX) matrix to alter the shock initiation properties in a controlled fashion. Here, using a mesoscale modeling approach, we evaluated how a single TEM (before and after thermal expansion) behaves under shock compression, as well as how the matrix PBX in the direct vicinity of the TEM is affected. We first examined the effect of an unexpanded TEM in the explosive matrix and found that its presence does not significantly perturb the bulk flow and by extension will not affect bulk sensitivity. Next, we examined the effect of an expanded TEM and found that its presence significantly perturbs the flow via hydrodynamic jetting, which causes a secondary shock wave with a strength that exceeds that of the incident wave. Finally, we showed that this secondary shock interacts with the downstream porosity to ignite a larger fraction of the overall pore volume, commensurate with the secondary shock strength and the affected volume, increasing the global (bulk) shock sensitivity.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1990

Computation of thermochemical nonequilibrium flows around a simple and a double ellipse

The nonequilibrium viscous reactive flows over a simple and a double ellipse at a 30 degree angle of attack were computed. The geometry and the free stream conditions are given by INRIA/GAMNI/SMAI workshop test cases 6.2-2 and 6.2-4. The governing Navier-Stokes equations coupled with thermochemical nonequilibrium processes are solved numerically using a fully coupled, implicit, finite volume technique with a dynamically adaptive grid. The nonequilibrium gas model and the numerical method used in the calculations are briefly described.

Gokcen, Tahir↗
NASA NTRS1991

Computation of thermochemical nonequilibrium flows around a simple and a double ellipse

The nonequilibrium viscous reactive flows over a simple and a double ellipse at a 30 degree angle of attack were computed. The geometry and the free stream conditions are given by INRIA/GAMNI/SMAI workshop test cases 6.2-2 and 6.2-4. The governing Navier-Stokes equations coupled with thermochemical nonequilibrium processes are solved numerically using a fully coupled, implicit, finite volume technique with a dynamically adaptive grid. The nonequilibrium gas model and the numerical method used in the calculations are briefly described.

Gokcen, Tahir↗
DOE OSTI2022

Toward a machine-guided approach to energetic material discovery

In this article, we trained a machine learning (ML) model to connect microstructural details of an energetic material formulation to its performance for the purpose of guiding the discovery of new explosive formulations. Our hypothesis was that the algorithm would robustly learn the training data and produce an accurate surrogate model. Specifically, the algorithm learned the relationship between details of the void size distribution (VSD), initiating shock pressure, and the energetic material performance. We used realistic constraints on the VSD and a range of cases were ingested by a physically informed reactive flow model working within a hydrodynamic solver running on high-performance computing resources. The ML algorithm produced a surrogate model that accurately predicted known test points around the parameter space. In addition to the utility of the model and the process used for its development, we noted interesting comparisons between what we, the authors—subject matter experts, would heuristically conclude from the training data and the surrogate model predictions. We detected nuanced details that were missed by the surrogate model; however, these details are not important to an energetic material formulator. We concluded that the algorithm did indeed robustly learn the training data and produce an accurate surrogate model. We further concluded that the surrogate model is a powerful tool to guide the formulator in the absence of subject matter experts and limited-access computing resources.

42 ENGINEERING↗
NASA NTRS1988

Chemical nonequilibrium and viscous flow computation for conic aerobrake bodies

Three-dimensional analyses are presented for the viscous, reactive flow over a complete entry-body configuration with a wide-angle conic surface. The predictive method uses a split approach that solves iteratively the Navier-Stokes and the continuity equations of chemical species. The finite-difference formulation and the computational grid are adapted to the bow shock and the conformally mapped body such that the velocity components are in the computational spherical-polar space. Combinations of several conic forebody and afterbody configurations have been studied using wind-tunnel, Space Shuttle, and aerobraking orbital transfer vehicle (AOTV) entry conditions. The effects of the borebody bluntness and of finite-rate chemical reactions on the shock layer, the wall catalycity on the boundary layer, the shear-layer impingement on the afterbody, and the base-flow environment are discussed.

Li, C. P.↗
NASA NTRS1989

Computation of hypersonic flow fields

The present discussion of the theory, solution methods, and development status of chemically reactive flow CFD codes pertaining to the flow field around a hypersonic vehicle encompasses the formulation of multicomponent viscous equations, grid-generation techniques, and finite-difference algorithms. The Navier-Stokes equations presented focus on such particularities of high speed vehicles as their aerodynamic configuration, lee and wake flow, bow shock, and chemistry and low density effects. Issues for which further development is desirable encompass boundary treatments, grid quality, shock capturing, and the decoupling of chemistry from flow variables.

Li, Chien-Peng↗
NASA NTRS1983

Executive summary, aerothermal modeling program, phase 1

Submodels used in the combustor analytical models that were successfully used in designing advanced technology combustors were assessed. Specific recommendations for further improvement of model accuracy for combustor design purposes were made. Based upon an exhaustive literature survey, a number of test cases were selected to assess accuracy of submodels of turbulence, turbulence/chemistry interaction, spray combustion, and dilution jet mixing processes within a confined cross-stream. These test cases included simple flows and complex flows with and without swirl. Nonrecirculating and recirculating, and nonreactive and reactive flows were investigated. It was concluded that the current models give qualitative trends for the recirculating secondary flows (as encountered in a gas turbine combustor primary zone), but the predictions are good for the dilution zone.

Srinivasan, R.↗
DOE OSTI2020

Grain detachment and transport clogging during mineral dissolution in carbonate rocks with permeable grain boundaries

In this paper, we explore the effect of permeable grain boundaries on carbonate rock dissolution in order to improve our understanding of grain detachment and migration during reactive flow. To do so we investigated the effects of grain size and enhanced reactivity along grain boundaries on global dissolution kinetics. Variations of permeability and porosity were calculated, and exponential relationships were observed in fractured rocks. Our model employed a reactive transport framework based on the Darcy-Brinkman equation to simulate calcite dissolution in carbonate rocks composed of microporous grains and, included fluid transport along grain boundaries. The model includes fluid flow, solute transport by advection–diffusion, heterogeneous reaction between fluid and minerals and grain detachment with subsequent grain transport in macropores. The migration of solid particles due to dissolution was based on cluster analysis and local movement, and the results show that grain detachment can lead to significant decreases in permeability due to the clogging of transport pathways. Microporous media with smaller grain sizes (fine grains in this study) showed a higher average reaction rate than those with coarser grains. In addition, as the overall rates of geochemical processes are commonly affected by the presence of texture heterogeneities such as fractures, a single fracture (macropore) introduced into a microporous matrix composed of permeable grains and grain boundaries was modelled as a large channel connecting the inlet and outlet of the simulation domain. It was found that macropore clogging by grain detachment temporary decreased permeability, lowering the long-term global reaction rates. Lastly, we observed that increases in flow rate can reduce detachment and fracture clogging by reducing local dissolution along grain boundaries.

58 GEOSCIENCES↗
DOE OSTI2020

Direct numerical simulations of turbulent reacting flows with shock waves and stiff chemistry using many-core/GPU acceleration

Compressible reacting flows may display sharp spatial variation related to shocks, contact discontinuities or reactive zones embedded within relatively smooth regions. The presence of such phenomena emphasizes the relevance of shock-capturing schemes such as the weighted essentially non-oscillatory (WENO) scheme as an essential ingredient of the numerical solver. However, these schemes are complex and have more computational cost than the simple high-order compact or non-compact schemes. In this paper, we present the implementation of a seventh-order, minimally-dissipative mapped WENO (WENO7M) scheme in a newly developed direct numerical simulation (DNS) code called KAUST Adaptive Reactive Flows Solver (KARFS). In order to make efficient use of the computer resources and reduce the solution time, without compromising the resolution requirement, the WENO routines are accelerated via graphics processing unit (GPU) computation. The performance characteristics and scalability of the code are studied using different grid sizes and block decomposition. Furthermore, the performance portability of KARFS is demonstrated on a variety of architectures including NVIDIA Tesla P100 GPUs and NVIDIA Kepler K20X GPUs. In addition, the capability and potential of the newly implemented WENO7M scheme in KARFS to perform DNS of compressible flows is also demonstrated with model problems involving shocks, isotropic turbulence, detonations and flame propagation into a stratified mixture with complex chemical kinetics.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2011

Radiation-Spray Coupling for Realistic Flow Configurations

Three Large Eddy Simulations (LES) for a lean-direct injection (LDI) combustor are performed and compared. In addition to the cold flow simulation, the effect of radiation coupling with the multi-physics reactive flow is analyzed. The flame let progress variable approach is used as a subgrid combustion model combined with a stochastic subgrid model for spray atomization and an optically thin radiation model. For accurate chemistry modeling, a detailed Jet-A surrogate mechanism is utilized. To achieve realistic inflow, a simple recycling technique is performed at the inflow section upstream of the swirler. Good comparison is shown with the experimental data mean and root mean square profiles. The effect of combustion is found to change the shape and size of the central recirculation zone. Radiation is found to change the spray dynamics and atomization by changing the heat release distribution and the local temperature values impacting the evaporation process. The simulation with radiation modeling shows wider range of droplet size distribution by altering the evaporation rate. The current study proves the importance of radiation modeling for accurate prediction in realistic spray combustion configurations, even for low pressure systems.

El-Asrag, Hossam↗
DOE OSTI2022

Optimization of flow in additively manufactured porous columns with graded permeability

Chemical engineering systems often involve a functional porous medium, such as in catalyzed reactive flows, fluid purifiers, and chromatographic separations. Ideally, the flow rates throughout the porous medium are uniform, and all portions of the medium contribute efficiently to its function. The permeability is a property of a porous medium that depends on pore geometry and relates flow rate to pressure drop. Additive manufacturing techniques raise the possibilities that permeability can be arbitrarily specified in three dimensions, and that a broader range of permeabilities can be achieved than by traditional manufacturing methods. Using numerical optimization methods, we show that designs with spatially varying permeability can achieve greater flow uniformity than designs with uniform permeability. We consider geometries involving hemispherical regions that distribute flow, as in many glass chromatography columns. By several measures, significant improvements in flow uniformity can be obtained by modifying permeability only near the inlet and outlet.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1992

Predictive onboard flow control for packet switching satellites

We outline two alternate approaches to predicting the onset of congestion in a packet switching satellite, and argue that predictive, rather than reactive, flow control is necessary for the efficient operation of such a system. The first method discussed is based on standard, statistical techniques which are used to periodically calculate a probability of near-term congestion based on arrival rate statistics. If this probability exceeds a present threshold, the satellite would transmit a rate-reduction signal to all active ground stations. The second method discussed would utilize a neural network to periodically predict the occurrence of buffer overflow based on input data which would include, in addition to arrival rates, the distributions of packet lengths, source addresses, and destination addresses.

Bobinsky, Eric A.↗
NASA NTRS1992

Predictive onboard flow control in packet switching satellites

We outline two alternate approaches to predicting the onset of congestion in a packet switching satellite, and argue that predictive, rather than reactive, flow control is necessary for the efficient operation of such a system. The first method discussed is based on standard, statistical techniques which are used to periodically calculate a probability of near-term congestion based on arrival rate statistics. If this probability exceeds a present threshold, the satellite would transmit a rate-reduction signal to all active ground stations. The second method discussed would utilize a neural network to periodically predict the occurrence of buffer overflow based on input data which would include, in addition to arrival rates, the distributions of packet lengths, source addresses, and destination addresses.

Bobinsky, E. A.↗
DOE OSTI2022

Non-Idealities in Lab-Scale Kinetic Testing: A Theoretical Study of a Modular Temkin Reactor

The Temkin reactor can be applied for industrial relevant catalyst testing with unmodified catalyst particles. It was assumed in the literature that this reactor behaves as a cascade of continuously stirred tank reactors (CSTR). However, this assumption was based only on outlet gas composition or inert residence time distribution measurements. The present work theoretically investigates the catalytic CO2 methanation as a test case on different catalyst geometries, a sphere, and a ring, inside a single Temkin reaction chamber under isothermal conditions. Axial gas-phase species profiles from detailed computational fluid dynamics (CFD) are compared with a CSTR and 1D plug-flow reactor (PFR) model using a sophisticated microkinetic model. In addition, a 1D chemical reactor network (CRN) model was developed, and model parameters were adjusted based on the CFD simulations. Whereas the ideal reactor models overpredict the axial product concentrations, the CRN model results agree well with the CFD simulations, especially under low to medium flow rates. This study shows that complex flow patterns greatly influence species fields inside the Temkin reactor. Although residence time measurements suggest CSTR-like behavior, the reactive flow cannot be described by either a CSTR or PFR model but with the developed CRN model.

Wehinger, Gregor D. (ORCID:0000000217743391)↗
NASA NTRS1991

Validation of chemistry models employed in a particle simulation method

The chemistry models employed in a statistical particle simulation method, as implemented in the Intel iPSC/860 multiprocessor computer, are validated and applied. Chemical relaxation of five-species air in these reservoirs involves 34 simultaneous dissociation, recombination, and atomic-exchange reactions. The reaction rates employed in the analytic solutions are obtained from Arrhenius experimental correlations as functions of temperature for adiabatic gas reservoirs in thermal equilibrium. Favorable agreement with the analytic solutions validates the simulation when applied to relaxation of O2 toward equilibrium in reservoirs dominated by dissociation and recombination, respectively, and when applied to relaxation of air in the temperature range 5000 to 30,000 K. A flow of O2 over a circular cylinder at high Mach number is simulated to demonstrate application of the method to multidimensional reactive flows.

Haas, Brian L.↗
NASA NTRS1994

Thermonuclear runaways in nova outbursts. 2: Effect of strong, instantaneous, local fluctuations

In an attempt to understand the manner in which nova outbursts are initiated on the surface of a white dwarf, we investigate the effects fluctuations have on the evolution of a thermonuclear runaway. Fluctuations in temperature density, or the composition of material in the burning shell may arise due to the chaotic flow field generated by convection when it occurs, or by the accretion process itself. With the aid of two-dimensional reactive flow calculations, we consider cases where a strong fluctutation in temperature arises during the early, quiescent accretion phase or during the later, more dynamic, explosion phase. In all cases we find that an instantaneous, local temperature fluctuation causes the affected material to become Rayleigh-Taylor unstable. The rapid rise and subsequent expansion of matter immediately cools the hot blob, which prevents the lateral propagation of burning. This suggests that local temperature fluctuations do not play a significant role in directly initiating the runaway, especially during the early stages. However, they may provide an efficient mechanism of mixing core material into the envelope (thereby pre-enriching the fuel for subsequent episodes of explosive hydrogen burning) and of mixing substantial amounts of the radioactive nucleus N-13 into the surface layers, making novae potential gamma-ray sources. This suggests that it is the global not the local, evolution of the core-envelope interface to high temperatures which dominates the development of the runaway. We also present a possible new scenario for the initiation of nova outbursts based on our results.

Shankar, Anurag↗
NASA NTRS1999

Effects of Passive Fuel-Air Mixing Control on Burner Emissions Via Lobed Fuel Injectors

The present experimental study examines the effects of differing levels of passive fuel-air premixing on flame structures and their associated NO(x) and CO emissions. Four alternative fuel injector geometries were explored, three of which have lobed shapes. These lobed injectors mix fuel and air and strain species inter-faces to differing extents due to streamwise vorticity generation, thus creating different local or core equivalence ratios within flow regions upstream of flame ignition and stabilization. Prior experimental studies of two of these lobed injector flowfields focused on non-reactive mixing characteristics and emissions measurements for the case where air speeds were matched above and below the fuel injector, effectively generating stronger streamwise vorticity than spanwise vorticity. The present studies examine the effects of airstream mismatch (and hence additional spanwise vorticity generation), effects of confinement of the crossflow to reduce the local equivalence ratio, and the effects of altering the geometry and position of the flameholders. NO(x) and CO emissions as well as planar laser-induced fluorescence imaging (PLIF) of seeded acetone are used to characterize injector performance and reactive flow evolution.

Mitchell, M. G.↗