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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 847 records · Page 47
All sourcesNASA NTRSDOE OSTI
NASA NTRS2003

The Filtered Abel Transform and Its Application in Combustion Diagnostics

Many non-intrusive combustion diagnosis methods generate line-of-sight projections of a flame field. To reconstruct the spatial field of the measured properties, these projections need to be deconvoluted. When the spatial field is axisymmetric, commonly used deconvolution method include the Abel transforms, the onion peeling method and the two-dimensional Fourier transform method and its derivatives such as the filtered back projection methods. This paper proposes a new approach for performing the Abel transform method is developed, which possesses the exactness of the Abel transform and the flexibility of incorporating various filters in the reconstruction process. The Abel transform is an exact method and the simplest among these commonly used methods. It is evinced in this paper that all the exact reconstruction methods for axisymmetric distributions must be equivalent to the Abel transform because of its uniqueness and exactness. Detailed proof is presented to show that the two dimensional Fourier methods when applied to axisymmetric cases is identical to the Abel transform. Discrepancies among various reconstruction method stem from the different approximations made to perform numerical calculations. An equation relating the spectrum of a set of projection date to that of the corresponding spatial distribution is obtained, which shows that the spectrum of the projection is equal to the Abel transform of the spectrum of the corresponding spatial distribution. From the equation, if either the projection or the distribution is bandwidth limited, the other is also bandwidth limited, and both have the same bandwidth. If the two are not bandwidth limited, the Abel transform has a bias against low wave number components in most practical cases. This explains why the Abel transform and all exact deconvolution methods are sensitive to high wave number noises. The filtered Abel transform is based on the fact that the Abel transform of filtered projection data is equal to an integral transform of the original projection data with the kernel function being the Abel transform of the filtering function. The kernel function is independent of the projection data and can be obtained separately when the filtering function is selected. Users can select the best filtering function for a particular set of experimental data. When the kernal function is obtained, it can be used repeatedly to a number of projection data sets (rovs) from the same experiment. When an entire flame image that contains a large number of projection lines needs to be processed, the new approach significantly reduces computational effort in comparison with the conventional approach in which each projection data set is deconvoluted separately. Computer codes have been developed to perform the filter Abel transform for an entire flame field. Measured soot volume fraction data of a jet diffusion flame are processed as an example.

Simons, Stephen N.↗
NASA NTRS1999

Laminar Soot Processes

Soot formation within hydrocarbon-fueled flames is an important unresolved problem of combustion science for several reasons: soot emissions are responsible for more deaths than any other combustion pollutant, thermal loads due to continuum radiation from soot limit the durability of combustors, thermal radiation from soot is mainly responsible for the growth and spread of unwanted fires, carbon monoxide associated with soot emissions is responsible for most fire deaths, and limited understanding of soot processes is a major impediment to the development of computational combustion. Thus, soot processes within laminar nonpremixed (diffusion) flames are being studied, emphasizing space-based experiments at microgravity. The study is limited to laminar flames due to their experimental and computational tractability, noting the relevance of these results to practical flames through laminar flamelet concepts. The microgravity environment is emphasized because buoyancy affects soot processes in laminar diffusion flames whereas effects of buoyancy are small for most practical flames. Results discussed here were obtained from experiments carried out on two flights of the Space Shuttle Columbia. After a brief discussion of experimental methods, results found thus far are described, including soot concentration measurements, laminar flame shapes, laminar smoke points and flame structure. The present discussion is brief.

Lin, K. -C.↗
NASA NTRS1986

Materials processing in space - Review of the early experiments

Basic research performed to study various aspects of fluid behavior in a microgravity environment during the first two decades of spaceflight is described. The uniqueness of space was recognized in the 1950s as a place where buoyancy-driven convective flows and sedimentation would effectively be absent. The conditions were favorable for experiments in crystal growth, alloy solidification, combustion, thermocapillary flows, electroosmotic flows, Stefan flows, Soret diffusion, and solidification processes. Pre-Skylab NASA drop tower experiments and Apollo 14 and 17 experiments made in preparation for Skylab are described. Skylab welding and brazing, crystal growth, metallurgy and liquid float zone trials and Apollo-Soyuz crystal growth, electrophoresis and metallurgical experiments are summarized. SPAR rocket trials along similar lines are also outlined.

Naumann, Robert J.↗
NASA NTRS2011

Kinetic Monte Carlo Simulation of Oxygen and Cation Diffusion in Yttria-Stabilized Zirconia

Yttria-stabilized zirconia (YSZ) is of interest to the aerospace community, notably for its application as a thermal barrier coating for turbine engine components. In such an application, diffusion of both oxygen ions and cations is of concern. Oxygen diffusion can lead to deterioration of a coated part, and often necessitates an environmental barrier coating. Cation diffusion in YSZ is much slower than oxygen diffusion. However, such diffusion is a mechanism by which creep takes place, potentially affecting the mechanical integrity and phase stability of the coating. In other applications, the high oxygen diffusivity of YSZ is useful, and makes the material of interest for use as a solid-state electrolyte in fuel cells. The kinetic Monte Carlo (kMC) method offers a number of advantages compared with the more widely known molecular dynamics simulation method. In particular, kMC is much more efficient for the study of processes, such as diffusion, that involve infrequent events. We describe the results of kinetic Monte Carlo computer simulations of oxygen and cation diffusion in YSZ. Using diffusive energy barriers from ab initio calculations and from the literature, we present results on the temperature dependence of oxygen and cation diffusivity, and on the dependence of the diffusivities on yttria concentration and oxygen sublattice vacancy concentration. We also present results of the effect on diffusivity of oxygen vacancies in the vicinity of the barrier cations that determine the oxygen diffusion energy barriers.

Good, Brian↗
DOE OSTI2025

Computing Nonequilibrium Responses with Score-Shifted Stochastic Differential Equations

Using equilibrium fluctuations to understand the response of a physical system to an externally imposed perturbation is the basis for linear response theory, which is widely used to interpret experiments and shed light on microscopic dynamics. For nonequilibrium systems, perturbations cannot be interpreted simply by monitoring fluctuations in a conjugate observable and general response results rely on path ensemble averaging. Furthermore, these techniques do not apply to perturbations that affect the diffusion tensor in a stochastic system. Here, we introduce an “effective” physical process that represents the diffusion perturbed dynamics and enables accurate calculations of responses to a change in the diffusion. Interestingly, the effective dynamics contain an additional drift involving the instantaneous “score” of the system, and we leverage score matching algorithms to carry out nonequilibrium response calculations on systems for which the exact stationary distribution is unknown.

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

Diurnal variations in the thermosphere. II - Temperature, composition, and winds

The fundamental diurnal component of temperature, composition and wind fields is discussed for the thermosphere, the results delineated in terms of energy sources in the lower atmosphere, mesosphere and thermosphere, illustrating their relative significance. The diurnal component in the composition of H, He, O, O2 and Ar has been analyzed in terms of effects from thermal expansion in diffusive equilibrium and transport processes associated with chemistry, wind circulation, exospheric flow and escape. Next to thermal expansion, wind-induced diffusion is the single most important process; it dominates the diurnal variations of He and prevails in the variations of O, O2 and Ar below 200 km.

Mayr, H. G.↗
DOE OSTI2018

Voltammetric Study of Antitumor Efficient Ethylenediamine-Type of Ligands

The electrochemical behavior of four dialkyl esters (methyl, ethyl, n-propyl and n-butyl) of (S,S)-α,α ′-(1,2-ethanediyldiimino)- bis[cyclohexanepropanoic acid] with moderate antitumor activity has been studied by cyclic voltammetry. I-E curves recorded at boron-doped diamond electrode in -2.00 < Ep < 0.00 V range show a single oxidative peak located in the -0.95 < Ep,a < -0.52 V region in a form of one-electron wave. The electrochemical processes appear to be irreversible for all compounds except for the compound with methyl substituent which demonstrates well-defined reversible electron transfer. Derivatives with bulkier moieties are easier to oxidize. For all investigated compounds an amine-centered redox process is dominant. Further investigation indicates that electrochemical reaction is diffusion controlled, chemically irreversible process. The results are discussed in terms of linking their electrochemical activity to antitumor effect. © 2018 The Electrochemical Society.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Quantification of the Crack Evolution Process by Extracting Relevant Signal Components from Wave Propagation and Diffusive Transport Front Measurements

Wave propagation and diffusive transport phenomena in a geological rock sample undergoing crack evolution process are expected to interact with the mechanical discontinuities in the medium. The measurements of the signals associated with these phenomena can be used to assess and monitor the crack-driven micromechanical alterations in the rock. Different wave/diffusion phenomena, such as sonic propagation, pressure diffusion, and acoustic emission (AE), are sensitive to different elements of the mechanical discontinuities generated during the evolution of the crack clusters from initiation to coalescence. Sonic propagation, AE, and pressure diffusion monitoring have the potential to map the crack evolution because the transmitter-receiver arrays can be designed, arranged and tuned to (1) achieve maximum recovery of the scattered waveforms and travel times, (2) capture the later arrivals and multiple reflections, and (3) illuminate large rock volume. However, the structural/topological complexities of the mechanical discontinuities, complex distribution of the stress fields, complex mechanical alterations in media, and fluid redistribution in the crack system pose serious challenges for the detection and modeling of the crack evolution process (from here on, we will use the term ‘crack evolution process’ to mean that the crack evolution occurred under shallow crustal conditions). For purposes of accurately accounting such complexities and heterogeneities in the absence of reliable physical laws, simulation methods, and signal processing techniques, my early-career research proposal will develop and apply novel data-driven machine learning methods to: (1) extract signal components relevant to the various phases of crack evolution and (2) generate a 2D visual map of the crack evolution process.

58 GEOSCIENCES↗
NASA NTRS1992

Two reference time scales for studying the dynamic cavitation of liquid films

Two formulas, one for the characteristic time of filling a void with the vapor of the surrounding liquid, and one of filling the void by diffusion of the dissolved gas in the liquid, are derived. By comparing these time scales with that of the dynamic operation of oil film bearings, it is concluded that the evaporation process is usually fast enough to fill the cavitation bubble with oil vapor; whereas the diffusion process is much too slow for the dissolved air to liberate itself and enter the cavitation bubble. These results imply that the formation of a two phase fluid in dynamically loaded bearings, as often reported in the literature, is caused by air entrainment. They further indicate a way to simplify the treatment of the dynamic problem of bubble evolution.

Sun, D. C.↗
NASA NTRS1975

The variation of solar proton energy spectra and size distribution with heliolongitude

A statistical study of the initial phases of a large number of solar particle events provides an approach for an investigation of the variability in the production process and coronal diffusion. A description is given of the procedures which are suitable for identifying the parent flare of an event, taking into account the heliocentric distribution of the flare-associated events. The determination of the proton energy spectrum at the sun is discussed along with the variation of the spectral index with the associated flare heliocentric longitude, questions concerning the source spectra and the acceleration process, and the size distribution of flare associated particle events.

Van Hollebeke, M. A. I.↗
DOE OSTI2021

Kinetics of solid–liquid interface motion in molecular dynamics and phase-field models: crystallization of chromium and silicon

The results of molecular dynamics (MD) simulations of the crystallization process in one-component materials and solid solution alloys reveal a complex temperature dependence of the velocity of the crystal–liquid interface featuring an increase up to a maximum at 10–30% undercooling below the equilibrium melting temperature followed by a gradual decrease of the velocity at deeper levels of undercooling. At the qualitative level, such non-monotonous behaviour of the crystallization front velocity is consistent with the diffusion-controlled crystallization process described by the Wilson–Frenkel model, where the almost linear increase of the interface velocity in the vicinity of melting temperature is defined by the growth of the thermodynamic driving force for the phase transformation, while the decrease in atomic mobility with further increase of the undercooling drives the velocity through the maximum and into a gradual decrease at lower temperatures. At the quantitative level, however, the diffusional model fails to describe the results of MD simulations in the whole range of temperatures with a single set of parameters for some of the model materials. The limited ability of the existing theoretical models to adequately describe the MD results is illustrated in the present work for two materials, chromium and silicon. It is also demonstrated that the MD results can be well described by the solution following from the hodograph equation, previously found from the kinetic phase-field model (kinetic PFM) in the sharp interface limit. The ability of the hodograph equation to describe the predictions of MD simulation in the whole range of temperatures is related to the introduction of slow (phase field) and fast (gradient flow) variables into the original kinetic PFM from which the hodograph equation is obtained. The slow phase-field variable is responsible for the description of data at small undercoolings and the fast gradient flow variable accounts for local non-equilibrium effects at high undercoolings. The introduction of these two types of variables makes the solution of the hodograph equation sufficiently flexible for a reliable description of all nonlinearities of the kinetic curves predicted in MD simulations of Cr and Si. This article is part of the theme issue ‘Transport phenomena in complex systems (part 1)’.

Science & Technology - Other Topics↗
DOE OSTI2023

Rubidium and potassium isotopic variations in chondrites and Mars: Accretion signatures and planetary overprints

As moderately volatile elements, isotopes of Rb and K can trace volatilization processes in planetary bodies. Rubidium isotopic data are however very scarce, especially for non-carbonaceous meteorites. Here, in this study, we report combined Rb and K isotopic data (δ 87/85 Rb and δ 41/39 Κ) for 7 ordinary, 6 enstatite, and 4 Martian meteorite falls to understand the causes for the variations in volatile abundances and isotopic compositions. Bulk Rb and K isotopic compositions of planetary bodies are estimated to be (Table 1): Mars +0.10 ± 0.03 ‰ for Rb and -0.26 ± 0.05 ‰ for K, bulk OCs $-0.12^{+0.15}_{-0.24}$ ‰ for Rb and $-0.72^{+0.28}_{-0.41}$ ‰ for K, bulk ECs $-0.02^{+0.29}_{-0.26}$ ‰ for Rb and $-0.33^{+0.37}_{-0.23}$ ‰ for K. The bulk K isotopic compositions of subgroup OCs are estimated to be $-0.72^{+0.26}_{-0.55}$ ‰ for H chondrites, $-0.71^{+0.23}_{-0.39}$ ‰ for L chondrites, and $-0.77^{+0.63}_{-0.30}$ ‰ for LL chondrites. A broad correlation between the Rb and K isotopic compositions of planetary bodies is observed. The correlation follows a slope that is consistent with kinetic evaporation and condensation processes, suggesting volatility-controlled mass-dependent isotope fractionation (as opposed to nucleosynthetic anomalies). Individual ordinary and enstatite chondrites show large Rb and K isotopic variations (-1.02 to +0.29 ‰ for Rb and -0.91 to -0.15 ‰ for K). Samples of lower metamorphic grades display correlated elemental and isotopic fractionations between Rb and K, while samples of higher metamorphic grades show great scatter, suggesting that chondrite parent-body processes have decoupled the two elements and their isotopes at the sample scale. Several processes could have contributed to the observed isotopic variations of Rb and K, including (i) chondrule “nugget effect”, (ii) volatilization during parent-body thermal metamorphism (heat-induced vaporization and gas transport within parent bodies), (iii) thermal diffusion during parent-body metamorphism, and (iv) impact/shock heating. Quantitative modeling of the first two processes suggests that neither of them could produce isotopic variations large enough to explain the observed isotopic variations. Volatilization during parent-body thermal metamorphism [the scenario (ii)], which has been commonly invoked to explain the isotopic variations of volatile elements, is gas transport-limited and its effect on isotopic fractionations of moderately volatile elements should be negligible. Modeling of diffusion processes suggests that (iii) could produce K isotopic variation comparable to the observed variation. The large isotopic variations in non-carbonaceous meteorites are thus most likely due to diffusive redistribution of K and Rb during metamorphism and/or shock-induced heating and vaporization.

58 GEOSCIENCES↗
DOE OSTI2016

Experimental and Computational Investigation of Lepidocrocite Anodes for Sodium-Ion Batteries

In this work, we investigated several titanates with lepidocrocite-type structures (general formula A x Ti1- y M y O 4 , with A = Na and M = Li or Mg), having potential utility as anode materials for sodium-ion batteries. First-principles calculations were used to determine key battery metrics, including potential profiles, structural changes during sodiation, and sodium diffusion energy barriers for several compositions, and were compared to experimental results. Site limitations were found to be critical determinants of the gravimetric capacities, which are also affected both by the stacking arrangement of the corrugated layers and the identity of M (Li or Mg). To explain the experimentally observed lattice parameter changes observed as a function of the state of charge, it was necessary to assume the participation of water/solvent during the sodium intercalation process. Here, sodium diffusion barriers were also found to vary as a function of state of charge and diffusion direction, with a spread of 0.06-1.3 eV at low sodium contents, narrowing to 0.3-0.5 eV at higher sodium contents. Based on these results, strategies for selecting and improving the performance of these electrode materials are suggested.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Influence of strong Coulomb coupling on diffusion in atmospheric pressure plasmas

Ion diffusion in atmospheric pressure plasmas is examined and particular attention is paid to the fact that ion–ion interactions can be influenced by strong Coulomb coupling. Three regimes are identified. At low ionization fractions (x i ≲ 10 —6 ), standard weakly correlated ion-neutral interactions set the diffusion rate. At moderate ionization fractions (10 —6 ≲ x i ≲ 10 —2 ) there is a transition from ion-neutral to ion–ion collisions setting the diffusion rate. In this regime, the effect of strong Coulomb coupling in ion–ion collisions is accounted for by applying the mean force kinetic theory. Since both ion-neutral and ion–ion interactions contribute a comparable amount to the total diffusion rate, models (such as particle-in-cell or fluid) must account for both contributions. At high ionization fractions (x i ≳ 10 —2 ), strongly correlated ion–ion collisions dominate and the plasma is heated substantially by a disorder-induced heating (DIH) process associated with strong correlations. The temperature increase due to DIH strongly influences the ion diffusion rate. This effect becomes even more important, and occurs at lower ionization fractions, as the pressure increases above atmospheric pressure. In addition to ion diffusion, DIH affects the neutral gas temperature, therefore influencing the neutral diffusion rate. Model predictions are tested using molecular dynamics simulations, which included a Monte Carlo collision routine to simulate the effect of ion-neutral collisions at the lowest ionization fractions. The model and simulations show good agreement over a broad range of ionization fractions. Importantly, the results provide a model for ion diffusion, on a wide range of ionization fractions and pressures, solely considering the elastic contribution to the diffusion coefficient—as an illustration of how strong Coulomb coupling influences diffusion processes in general.

fast neutral gas heating↗
DOE OSTI2024

Lamination of >21% Efficient Perovskite Solar Cells with Independent Process Control of Transport Layers and Interfaces

Transport layer and interface optimization is critical for improving the performance and stability of perovskite solar cells (PSCs) but is restricted by the conventional fabrication approach of sequential layer deposition. While the bottom transport layer is processed with minimum constraints, the narrow thermal and chemical stability window of the halide perovskite (HP) layer severely restricts the choice of top transport layer and its processing conditions. To overcome these limitations, we demonstrate lamination of HPs—where two transport layer-perovskite half-stacks are independently processed and diffusion-bonded at the HP-HP interface—as an alternative fabrication strategy that enables self-encapsulated solar cells. Power conversion efficiencies (PCE) of >21% are realized using cells that incorporate a novel transport layer combination along with dual-interface passivation via self-assembled monolayers, both of which are uniquely enabled by the lamination approach. This is the highest reported PCE for any laminated PSC encapsulated between glass substrates. We further show that this approach expands the processing window beyond traditional fabrication processes and is adaptable for different transport layer compositions. The laminated PSCs retained >75% of their initial PCE after 1000 h of 1-sun illumination at 40 °C in air using an all-inorganic transport layer configuration without additional encapsulation. Furthermore, a laminated 1 cm 2 device maintained a V oc of 1.16 V. Finally, the scalable lamination strategy in this study enables the implementation of new transport layers and interfacial engineering approaches for improving performance and stability.

14 SOLAR ENERGY↗
DOE OSTI2018

Reactivity of heterogeneous surfaces: Modeling precursor–surface interaction using absorbing Markov chains

Heterogeneous reactive surfaces involving a spatial distribution of reactive sites are ubiquitous in thin film growth, from defect nucleation to step flow growth. In this work, the interaction of gas phase species with heterogeneous reactive surfaces was explored using a model combining absorbing Markov chains and local balance equations. Through this model, single particle statistics can be extracted of the adsorption-diffusion-desorption/reaction process even beyond the transport-limited regime, where the surface coverage of adsorbates, and hence adsorbate-adsorbate interaction, is not negligible, and local rates can be connected with macroscopic quantities, such as the sticking probability and desorption rates. In the transport-limited regime, a similarity law was identified for the sticking probability for both step flow growth and nucleation on randomly distributed reactive sites in which the sticking probability is a function of the product of the local diffusion and reaction probabilities. Lastly, the model can be applied to extract local reactivity maps providing the probability that a particle adsorbing on a given site reacts with the surface. This allows one to explore the development of capture zones and the impact of site-blocking and desorption on the local sticking probabilities.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Local and Global Sensitivity Analysis of a Reactive Transport Model Simulating Floodplain Redox Cycling

Reactive transport models (RTMs) are essential tools that simulate the coupling of advective, diffusive, and reactive processes in the subsurface, but their complexity makes them difficult to understand, develop and improve without accompanying statistical analyses. Although global sensitivity analysis (SA) can address these issues, the computational cost associated with most global SA techniques limits their use with RTMs. In this study, we apply distance-based generalized sensitivity analysis (DGSA), a novel and computationally efficient method of global SA, to a floodplain-scale RTM and compare DGSA results to those from local SA. Our test case focuses on the impact of 17 uncertain environmental parameters on spatially and temporally variable redox conditions within a floodplain aquifer. The input parameters considered include flow and diffusion rates, geochemical reaction rates, and the spatial distribution of sediment facies. Sensitivity was evaluated for three distinct components of the model response, encompassing both multidimensional and categorical output. Parameter rankings differ between local SA and DGSA, due to nonlinear effects of individual parameters and interaction effects between parameters. DGSA results show that fluid residence time, which is controlled by aquifer permeability, generally exerts a stronger control on redox conditions than do geochemical reaction rates. Sensitivity indices also demonstrate that sulfate reduction is key for establishing and maintaining reducing conditions throughout the aquifer. Furthermore, these results provide insights into the key drivers of heterogeneous redox processes within floodplain aquifers, as well as the main sources of uncertainty when modeling complex subsurface systems.

54 ENVIRONMENTAL SCIENCES↗