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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 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Mechanisms of alumina growth via atomic layer deposition on nickel oxide and metallic nickel surfaces

We aim at elucidating the mechanism of the trimethyl aluminum (TMA) decomposition on oxidized nickel (NiO) and metallic nickel (Ni) facets in the absence of a source of hydroxyl groups. This TMA decomposition mechanism constitutes the earliest stage of growth of Al 2 O 3 coatings with the atomic layer decomposition (ALD) method, which stabilizes nickel catalysts in energy-intensive processes such as the dry reforming of methane. Our first-principles calculations suggest thermodynamic favorability for the TMA decomposition on metallic nickel compared to oxidized nickel. Moreover, the decomposition of TMA on metallic nickel showed almost no differences in terms of energy barriers between flat and stepped surfaces. Regarding the impact of the CH 3 radicals formed after TMA decomposition, we calculated stronger adsorption on metallic nickel facets than on oxidized nickel, and these adsorption energies are comparable to the adsorption energies calculated in earlier works on Al 2 O 3 ALD growth on palladium surfaces. These results lead us to believe in the growth of porous Al 2 O 3 coatings triggered by CH 3 contamination rather than due to preferential TMA decomposition on stepped and/or defective facets. The CH 3 radicals are likely to be thermally stable at temperatures used during Al 2 O 3 ALD processes, partially passivating the surface towards further TMA decomposition.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

SHarmonic: A fast and accurate implementation of spherical harmonics for electronic-structure calculations

The authors present SHarmonic, a new implementation of the spherical harmonics targeted for electronic-structure calculations. Their approach is to use explicit formulas for the harmonics written in terms of normalized Cartesian coordinates. This approach results in a code that is as precise as other implementations while being at least one order of magnitude more computationally efficient. The library can run on graphics processing units as well, achieving an additional order of magnitude in execution speed. This new implementation is simple to use and is provided under an open-source license; it can be readily used by other codes to avoid the error-prone and cumbersome implementation of the spherical harmonics.

Mathematics and Computing↗
DOE OSTI2025

Biomass for Carbon Removal and Storage (BiCRS) Counterfactual Decision Tree

Counterfactual is the term used to describe a "business-as-usual" scenario which used as a baseline to compare against a new project, allowing the calculation of net impacts for a life cycle analysis (LCA). The choice of counterfactual is critical for determining the results from LCA and must be carefully justified to ensure a fair and accurate comparison. Using forest residues as an example, this decision tree illustrates decision points to be considered for sustainable biomass sourcing and provides a framework for estimating the carbon emissions or storage under the "business-as-usual” scenarios for biomass otherwise destined for use in Biomass for Carbon Removal and Storage (BiCRS) projects.

09 BIOMASS FUELS↗
NASA NTRS1981

Forecasting of Clear Air Turbulence using a Diagnostic Richardson Number Tendency formulation

The results of several case studies of Clear Air Turbulence (CAT) using the Diagnostic Richardson Number Tendency (DRT) formulation are highlighted. The performance of this technique in resolving regions of documented CAT encounters is encouraging. Its operational adaptability seems particularly attractive in that the input data can be supplied by the currently operational Rawinsonde system. A CAT index is calculated deterministically, sensing synoptic-scale changes in static stability and vertical wind shear conducive for supporting meso-scale CAT layers. This index reveals volumes of the troposphere which act as 'source regions' of Kelvin-Helmholtz instabilities. The results suggest that these regions are particularly efficient with respect to the synoptic/meso-scale energetical coupling necessary for supporting significantly turbulent layers. The output highlights specific regions of the atmosphere which can be interpreted operationally in terms of CAT-encounter probabilities.

Keller, J. L.↗
NASA NTRS2001

New Data Source for Studying and Modelling the Topside Ionosphere

The existing uncertainties about density profiles in the topside ionosphere, i.e., in the height regime from hmF2 to approx. 2000 km, requires the search for new data sources. Millions of ionograms had been recorded by the ISIS and Alouette satellites in the sixties and seventies, that never were analyzed in terms of electron density profiles. In recent years an effort started to digitize the analog recordings to prepare the ionograms for computerized analysis. This paper shows how the digital ionograms are processed and the electron density profiles (from satellite orbit altitude, 1400 km for ISIS-2, down to the F peak) are calculated. The most difficult part of the task is the automatic scaling of the echo traces in the ISIS ionograms. Unlike the ionograms from modern ionosondes, the ISIS ionograms do not identify the wave polarization of the different echo traces, so physical logic must be applied to identify the ordinary ()) and extraordinary (X) traces, and this is not always successful. Characteristic resonance features seen in the topside ionograms occur at the gyro and plasma frequencies. An elaborate scheme was developed to identify these resonance frequencies in order to determine the local plasma and gyrofrequencies. This information helps in the identification of the O and X traces, and it provides the starting density of the electron density profile. The inversion of the echo traces into electron density profiles uses the same modified Chebyshev polynomial fitting technique that is successfully applied in the ground-based Digisonde network. The automatic topside ionogram scaler with true height algorithm TOPIST is successfully scaling approx. 70% of the ionograms. An 'editing process' is available to manually scale the more difficult ionograms. The home page for the ISIS project is at http://nssdc.gsfc.nasa.gov/space/isis/isis-status.html. It provides access to as of January 2001, 3000,000 digitized ISIS ionogram data and to related software. A search page lets users select data location, time, and a host of other search criteria. The automated processing of the ISIS ionograms will begin later this year and the electron density profiles will be made available from the project home page. The ISIS data restoration efforts are supported through NASA's Applied Systems and Information Research Program.

Huang, Xue-Qin↗
NASA NTRS2012

SBUV version 8.6 Retrieval Algorithm: Error Analysis and Validation Technique

SBUV version 8.6 algorithm was used to reprocess data from the Back Scattered Ultra Violet (BUV), the Solar Back Scattered Ultra Violet (SBUV) and a number of SBUV/2 instruments, which 'span a 41-year period from 1970 to 2011 (except a 5-year gap in the 1970s)[see Bhartia et al, 2012]. In the new version Daumont et al. [1992] ozone cross section were used, and new ozone [McPeters et ai, 2007] and cloud climatologies Doiner and Bhartia, 1995] were implemented. The algorithm uses the Optimum Estimation technique [Rodgers, 2000] to retrieve ozone profiles as ozone layer (partial column, DU) on 21 pressure layers. The corresponding total ozone values are calculated by summing ozone columns at individual layers. The algorithm is optimized to accurately retrieve monthly zonal mean (mzm) profiles rather than an individual profile, since it uses monthly zonal mean ozone climatology as the A Priori. Thus, the SBUV version 8.6 ozone dataset is better suited for long-term trend analysis and monitoring ozone changes rather than for studying short-term ozone variability. Here we discuss some characteristics of the SBUV algorithm and sources of error in the SBUV profile and total ozone retrievals. For the first time the Averaging Kernels, smoothing errors and weighting functions (or Jacobians) are included in the SBUV metadata. The Averaging Kernels (AK) represent the sensitivity of the retrieved profile to the true state and contain valuable information about the retrieval algorithm, such as Vertical Resolution, Degrees of Freedom for Signals (DFS) and Retrieval Efficiency [Rodgers, 2000]. Analysis of AK for mzm ozone profiles shows that the total number of DFS for ozone profiles varies from 4.4 to 5.5 out of 6-9 wavelengths used for retrieval. The number of wavelengths in turn depends on solar zenith angles. Between 25 and 0.5 hPa, where SBUV vertical resolution is the highest, DFS for individual layers are about 0.5.

Kramarova, N. A.↗
DOE OSTI2023

An adjoint-based optimization method for jointly inverting heterogeneous material properties and fault slip from earthquake surface deformation data

SUMMARY Analysis of tectonic and earthquake-cycle associated deformation of the crust can provide valuable insights into the underlying deformation processes including fault slip. How those processes are expressed at the surface depends on the lateral and depth variations of rock properties. The effect of such variations is often tested by forward models based on a priori geological or geophysical information. Here, we first develop a novel technique based on an open-source finite-element computational framework to invert geodetic constraints directly for heterogeneous media properties. We focus on the elastic, coseismic problem and seek to constrain variations in shear modulus and Poisson’s ratio, proxies for the effects of lithology and/or temperature and porous flow, respectively. The corresponding nonlinear inversion is implemented using adjoint-based optimization that efficiently reduces the cost function that includes the misfit between the calculated and observed displacements and a penalty term. We then extend our theoretical and numerical framework to simultaneously infer both heterogeneous Earth’s structure and fault slip from surface deformation. Based on a range of 2-D synthetic cases, we find that both model parameters can be satisfactorily estimated for the megathrust setting-inspired test problems considered. Within limits, this is the case even in the presence of noise and if the fault geometry is not perfectly known. Our method lays the foundation for a future reassessment of the information contained in increasingly data-rich settings, for example, geodetic GNSS constraints for large earthquakes such as the 2011 Tohoku-oki M9 event, or distributed deformation along plate boundaries as constrained from InSAR.

Geochemistry & Geophysics↗
DOE OSTI2025

Brazilian CBP - Technoeconomic analysis data

This data is related to the paper entitled "Techno-economic analysis of sugarcane bagasse and straw conversion into cellulosic ethanol via consolidated bioprocessing". That features the evaluation of sugarcane bagasse and straw conversion to ethanol at stand-alone facilities generating electricity from residues. The following scenarios were evaluated: Conventional, featuring hydrothermal pretreatment, fungal cellulase, and yeast fermentation (current commercial standard); Mid-term consolidated bioprocessing (CBP), relying on bagasse solubilization without pretreatment or cotreatment; and Mature CBP, incorporating cotreatment but no pretreatment and considering significant technological advance of the CBP. Available here are the spreadsheets used for Material and Energy balance calculation, Capital and Operational costs estimation and Cash flow analysis. Also available are the description and python code used for Monte Carlo analysis of the ethanol and capital investment variations. This data can be used as a source to implement other techno-economic analysis in the biorefinary context.

09 BIOMASS FUELS↗
NASA NTRS1996

Propagation and Breaking at High Altitudes of Gravity Waves Excited by Tropospheric Forcing

An anelastic approximation is used with a time-variable coordinate transformation to formulate a two-dimensional numerical model that describes the evolution of gravity waves. The model is solved using a semi-Lagrangian method with monotone (nonoscillatory) interpolation of all advected fields. The time-variable transformation is used to generate disturbances at the lower boundary that approximate the effect of a traveling line of thunderstorms (a squall line) or of flow over a broad topographic obstacle. The vertical propagation and breaking of the gravity wave field (under conditions typical of summer solstice) is illustrated for each of these cases. It is shown that the wave field at high altitudes is dominated by a single horizontal wavelength; which is not always related simply to the horizontal dimension of the source. The morphology of wave breaking depends on the horizontal wavelength; for sufficiently short waves, breaking involves roughly one half of the wavelength. In common with other studies, it is found that the breaking waves undergo "self-acceleration," such that the zonal-mean intrinsic frequency remains approximately constant in spite of large changes in the background wind. It is also shown that many of the features obtained in the calculations can be understood in terms of linear wave theory. In particular, linear theory provides insights into the wavelength of the waves that break at high altitudes, the onset and evolution of breaking. the horizontal extent of the breaking region and its position relative to the forcing, and the minimum and maximum altitudes where breaking occurs. Wave breaking ceases at the altitude where the background dissipation rate (which in our model is a proxy for molecular diffusion) becomes greater than the rate of dissipation due to wave breaking, This altitude, in effect, the model turbopause, is shown to depend on a relatively small number of parameters that characterize the waves and the background state.

Prusa, Joseph M.↗
DOE OSTI2022

Proper orthogonal decomposition based reduced-order modeling of flux-Limited gray thermal radiation

Here, in this work, a proper orthogonal decomposition (POD) based reduced-order model (ROM) is developed to solve gray, flux-limited thermal radiation diffusion. We focus on the variable opacity radiation penetration benchmark posed by Olson, Auer, and Hall. The T -3 relationship for opacity in conjunction with high-temperature radiation penetrating an initially cold material produces a strong thermal radiation shock. This class of problems is particularly challenging for standard POD-based reduced-order modeling due to the nonlinearities presented by 1) the T 4 source term, and 2) flux-limited diffusion operator. To address these challenges and develop a cost competitive ROM, we employ a “hyper-reduction” technique through discrete empirical interpolation (DEIM) and allow for adaptive reduced-order projections through principal interval decomposition (PID). Performance of the proposed methodology is quantified by comparing the cost savings and accuracy relative to a full-order computation. Reference solutions and snapshot data are obtained through a full-order calculation performed by the University of Chicago maintained astrophysics code, FLASH. For consistency and potential extensibility, the developed ROM is also implemented in FLASH. We find that in the initialization regime, where the thermal radiation wave is initially created by the warming of the material, this class of problems is highly reducible and suitable for POD-based ROMs. However, the strong convective nature of the wave propagation regime is less reducible and more challenging to create an efficient ROM.

42 ENGINEERING↗
DOE OSTI2019

A trajectory mechanics approach for the study of wave propagation in an anisotropic elastic medium

In this work, we derive equations describing the path and traveltime of a coherent elastic wave propagating in an anisotropic medium, generalizing expressions from conventional high-frequency asymptotic ray theory. The methodology is valid across a broad range of frequencies and allows for subwavelength variations in the material properties of the medium. The primary difference from current ray methods is the retention of a term that is neglected in the derivation of the eikonal equation. The additional term contains spatial derivatives of the properties of the medium and of the amplitude field, and its presence couples the equations governing the evolution of the amplitude and phase along the trajectory. The magnitude of this term provides a measure of the validity of expressions based upon high-frequency asymptotic methods, such as the eikonal equation, when modelling wave propagation dominated by a band of frequencies. In calculations involving a layer with gradational boundaries, we find that asymptotic estimates do deviate from those of our frequency-dependent approach when the width of the layer boundaries become sufficiently narrow. For example, for a layer with boundaries that vary over tens of meters, the term neglected by a high-frequency asymptotic approximation is significant for frequencies around 10 Hz. The visible differences in the paths of the rays that traverse the layer substantiate this conclusion. For a velocity model derived from an observed well log, the majority of the trajectories calculated using the extended approach, accounting for the frequency-dependence of the rays, are noticeably different from those produced by the eikonal equation. A suite of paths from a source to a specified receiver, calculated for a range of frequencies between 10 and 100 Hz, define a region of sensitivity to velocity variations and may be used for an augmented form of tomographic imaging.

58 GEOSCIENCES↗
DOE OSTI2025

Griffin Capability Improvements in Support of Ex-core Deep-Penetration Problems

Advanced reactor designs, especially portable reactors that are designed to be located closer to humans and operate autonomously, require the ability to accurately compute the ex-core neutron and gamma flux solutions in terms of shielding design optimization to reduce dose rates at the vessel boundary and detector signal prediction to drive the reactor control system. The Nuclear Energy Advanced Modeling and Simulation program has prioritized improvements to the Griffin discrete ordinates (SN) solver for deep-penetration problems in fiscal year 2025. Significant advancements have been made to the Griffin methodologies for solving ex-core deep-penetration problems for steady-state, fixed-source and transient calculations. This work presents the methodology improvements as well as a comprehensive demonstration with a Transient Test Reactor model and measurements.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗
NASA NTRS1983

Theoretical quasar emission-line profiles. II - Effects of source function vibration and total thickness

By calculating the actual limb brightening functions for the emission-line clouds, rather than using the approximation that all observed radiation originates from the same part of the growth curve, the present consideration of radiation transfer effects in the broad emission line regions of quasars and Seyfert 1 galaxies allows the study of clouds whose total optical thickness is intermediate between the limiting cases of an optically thin Doppler core and Voigt wing emissions. The ability to predict minor differences in observed line profiles in a given object in terms of radiative transfer effects leads to the proposal of a test which may be able to distinguish between radial and orbital geometries. The test involves the difference in width between emission lines from the same family having different optical depth scales.

Puetter, R. C.↗
NASA NTRS1984

Neutrino tomography - Tevatron mapping versus the neutrino sky

The feasibility of neutrino tomography of the earth's interior is discussed, taking the 80-GeV W-boson mass determined by Arnison (1983) and Banner (1983) into account. The opacity of earth zones is calculated on the basis of the preliminary reference earth model of Dziewonski and Anderson (1981), and the results are presented in tables and graphs. Proposed tomography schemes are evaluated in terms of the well-posedness of the inverse-Radon-transform problems involved, the neutrino generators and detectors required, and practical and economic factors. The ill-posed schemes are shown to be infeasible; the well-posed schemes (using Tevatrons or the neutrino sky as sources) are considered feasible but impractical.

Wilson, T. L.↗
NASA NTRS1990

Causal compensated perturbations in cosmology

A theoretical framework is developed to calculate linear perturbations in the gravitational and matter fields which arise causally in response to the presence of stiff matter sources in a FRW cosmology. It is shown that, in order to satisfy energy and momentum conservation, the gravitational fields of the source must be compensated by perturbations in the matter and gravitational fields, and the role of such compensation in containing the initial inhomogeneities in their subsequent evolution is discussed. A complete formal solution is derived in terms of Green functions for the perturbations produced by an arbitrary source in a flat universe containing cold dark matter. Approximate Green function solutions are derived for the late-time density perturbations and late-time gravitational waves in a universe containing a radiation fluid. A cosmological energy-momentum pseudotensor is defined to clarify the nature of energy and momentum conservation in the expanding universe.

Veeraraghavan, Shoba↗
NASA NTRS1994

Comparison of theories for gravity wave induced fluctuations in airglow emissions

A comparison is undertaken of theories for the gravity wave induced fluctuations in the intensity of airglow emissions and the associated temperature of the source region. The comparison is made in terms of Krassovsky's ratio eta(sub E) for a vertically extended emission region (eta(sub E) is the ratio of the vertically integrated normalized intensity perturbation to the vertically integrated intensity-weighted temperature perturbation). It is shown that the formulas for eta(sub E) in the works by Tarasick and Hines (1990) and Schubert et al. (1991) are in agreement for the case of an inviscid atmosphere. The calculation of eta(sub E) using the theory of Tarasick and Hines (1990) requires determination of their function chi; we show that chi is simply related to the 'single-level' Krassovsky's ratio eta of Schubert et al. (1991). The general relationship between chi and eta is applied to a simple chemical-dynamical model of the O2 atmospheric airglow and the altitude dependence of these quantities is evaluated for nonsteady state chemistry. Though the Tarasick and Hines (1990) formula for eta(sub E) does not explicitly depend on the scale heights of the minor constituents involved in airglow chemistry, eta(sub E) implicitly depends upon these scale heights through its dependences on chemical production and loss contained in chi. We demonstrate this dependence of eta(sub E) for the OH nightglow on atomic oxygen scale height by direct numerical evaluation of eta(sub E) in this case the dependence originates in the chemical production of perturbed ozone.

Walterscheid, R. L.↗
DOE OSTI2023

SCALE depletion capabilities for molten salt reactors and other liquid-fueled systems

Nuclear reactor systems that use fuel dissolved in a liquid have the potential for enhanced safety characteristics, improved fuel-cycle outcomes, and more efficient isotope-production configurations. In these reactor systems, the fueled liquid may simultaneously undergo irradiation, physical and chemical removal processes, and fueling. The modeling and simulation of this transmutation and decay with material additions and removals is an ongoing research area. An accurate simulation tool is critical to the reactor and fuel-cycle design, reactor deployment, and source-term characterization for these advanced reactor systems. The work described herein involved implementing, testing, and applying the capability to perform reactor physics simulations within the Oak Ridge National Laboratory-developed SCALE suite for nuclear systems analyses and design, leveraging much of its pedigree in quality-assurance and reactor-analysis capabilities. The functionalities to simulate irradiation with material feeds and removals had been added in ORIGEN, and the TRITON reactor physics sequence was extended to calculate the total removed material and track external nonirradiated mixtures to estimate separate processing or waste streams. Results from these capabilities align with analytical expectations obtained from ORIGEN for simplified test cases and with expectations for a molten salt reactor application. This implementation, available with the SCALE 6.3 release, provides for a more efficient and accurate material accountability methodology, allowing for the characterization, design, and analysis of the complete isotopic material inventory of advanced liquid-fueled systems for a variety of applications.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

On the theoretical limitations in estimating thickness of a plate-like structure from a full-field single-tone response Lamb wave measurement

A persistent question in wavenumber analysis in the estimation of thickness from a steady-state wave field is identifying the theoretical sensitivity of the system. Here, a well-known trade-off between spatial frequency/wavenumber resolution and thickness resolution exists. The current work presents a calculation of the Cramer-Rao Lower bound (CRLB), specifically as applied to thickness estimates, for a 2-dimensional multi-mode waveform in Gaussian noise. Cases of near-field and far-field excitation are considered, and transducer position with respect to the scan area is also varied. Additionally, we consider the CRLB in a plate with multiple sources, simulated as sources placed on the boundary of the plate. We conclude by presenting the CRLB values in terms of frequency for various thicknesses, and by presenting optimal excitation frequencies for a nominal thickness, based on the CRLB.

47 OTHER INSTRUMENTATION↗