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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 OSTI2014

Surface Adsorption in Nonpolarizable Atomic Models

Many ionic solutions exhibit species dependent properties, including surface tension and the salting out of proteins. These effects may be loosely quantified in terms of the Hofmeister series, first identified in the context of protein solubility. Here, our interest is to develop atomistic models capable of capturing Hofmeister effects rigorously. Importantly, we aim to capture this dependence in computationally cheap “hard” ionic models, which do not exhibit dynamic polarization. To do this, we have performed an investigation detailing the effects of the water model on these properties. Though incredibly important, the role of water models in simulation of ionic solutions and biological systems is essentially unexplored. We quantify this via the ion-dependent surface attraction of the halide series (Cl, Br, I) and, in so doing, determine the relative importance of various hypothesized contributions to ionic surface free energies. Importantly, we demonstrate surface adsorption can result in hard ionic models combined with a thermodynamically accurate reprsenation of the water molecule (TIP4Q). The effect observed in simulations of iodide is commensurate with previous calculations of the surface potential of mean force in rigid molecular dynamics and polarizable density- functional models. Our calculations are direct simulation evidence of the subtle but sensitive role of water thermodynamics in atomistic simulations.

Whitmer, Jonathan K.↗
DOE OSTI2021

Dark Energy Survey Year 3 Results: Deep Field optical + near-infrared images and catalogue

ABSTRACT We describe the Dark Energy Survey (DES) Deep Fields, a set of images and associated multiwavelength catalogue (ugrizJHKs) built from Dark Energy Camera (DECam) and Visible and Infrared Survey Telescope for Astronomy (VISTA) data. The DES Deep Fields comprise 11 fields (10 DES supernova fields plus COSMOS), with a total area of ∼30 sq. deg. in ugriz bands and reaching a maximum i-band depth of 26.75 (AB, 10σ, 2 arcsec). We present a catalogue for the DES 3-yr cosmology analysis of those four fields with full 8-band coverage, totalling 5.88 sq. deg. after masking. Numbering 2.8 million objects (1.6 million post-masking), our catalogue is drawn from images coadded to consistent depths of r = 25.7, i = 25, and z = 24.3 mag. We use a new model-fitting code, built upon established methods, to deblend sources and ensure consistent colours across the u-band to Ks-band wavelength range. We further detail the tight control we maintain over the point-spread function modelling required for the model fitting, astrometry and consistency of photometry between the four fields. The catalogue allows us to perform a careful star–galaxy separation and produces excellent photometric redshift performance (NMAD = 0.023 at i < 23). The Deep-Fields catalogue will be made available as part of the cosmology data products release, following the completion of the DES 3-yr weak lensing and galaxy clustering cosmology work.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
NASA NTRS1987

The triose model - Glyceraldehyde as a source of energy and monomers for prebiotic condensation reactions

Glyceraldehyde acts as a source of energy and monomers in a new model of the origin of life. The simplest form of the model functions by converting formaldehyde from the environment into glyceraldehyde which spontaneously forms hemiacetal adducts that are oxidized to polyglyceric acid. Polyglyceric acid, in turn, acts as an autocatalyst with a rudimentary replicating ability. A unique property of the model is its ability to unite the origin of metabolism and the origin of polymer synthesis into a single process. Furthermore, the chemical resemblance of the model to glycolysis gives it the potential to develop a biological metabolism in a straightforward manner.

Weber, Arthur L.↗
NASA NTRSDate not supplied

Electric Aircraft Propulsion Power System Impedance Modelling Methodology

This paper describes techniques to be used to model megawatt Electrified Aircraft Propulsion (MW EAP) components, specifically motor/generators and inverters, DC-DC converters, and long power leads; resulting in impedance-based models which require no information from the component manufacturers. A custom curve fitting method is described, and an example power supply model is fit using measured impedance data. A method called subscale measurement, employing measurement equipment which has much lower power capability than the MW EAP system under test, is described, simulated, and used to generate an impedance transfer function model of a load. Finally, stability analysis using a Nyquist based approach is performed on the combined supply and load system, using the generated models.

Megawatt electrified aircraft propulsion↗
NASA NTRS2009

Simulation of the Impact of New Aircraft- and Satellite-based Ocean Surface Wind Measurements on Estimates of Hurricane Intensity

The Hurricane Imaging Radiometer (HIRAD) is a new airborne microwave remote sensor currently under development to enhance real-time hurricane ocean surface wind observations. HIRAD builds on the capabilities of the Stepped Frequency Microwave Radiometer (SFMR), which now operates on NOAA P-3, G-4, and AFRC C-130 aircraft. Unlike the SFMR, which measures wind speed and rain rate along the ground track directly beneath the aircraft, HIRAD will provide images of the surface wind and rain field over a wide swath (approximately 3 times the aircraft altitude). To demonstrate potential improvement in the measurement of peak hurricane winds, we present a set of Observing System Simulation Experiments (OSSEs) in which measurements from the new instrument as well as those from existing platforms (air, surface, and space-based) are simulated from the output of a high-resolution (approximately 1.7 km) numerical model. Simulated retrieval errors due to both instrument noise as well as model function accuracy are considered over the expected range of incidence angles, wind speeds and rain rates. Based on numerous simulated flight patterns and data source combinations, statistics are developed to describe relationships between the observed and true (from the model s perspective) peak wind speed. These results have implications for improving the estimation of hurricane intensity (as defined by the peak sustained wind anywhere in the storm), which may often go un-observed due to sampling limitations.

Uhlhorn, Eric↗
NASA NTRS1988

Results of APL rain gauge network measurements in mid-Atlantic coast region and comparisons of distributions with CCIR models

In this effort are described cumulative rain rate distributions for a network of nine tipping bucket rain gauge systems located in the mid-Atlantic coast region in the vicinity of the NASA Wallops Flight Facility, Wallops Island, Virginia. The rain gauges are situated within a gridded region of dimensions of 47 km east-west by 70 km north-south. Distributions are presented for the individual site measurements and the network average for the year period June 1, 1986 through May 31, 1987. A previous six year average distribution derived from measurements at one of the site locations is also presented. Comparisons are given of the network average, the CCIR (International Radio Consultative Committee) climatic zone, and the CCIR functional model distributions, the latter of which approximates a log normal at the lower rain rate and a gamma function at the higher rates.

Goldhirsh, Julius↗
NASA NTRS1994

Computation of turbulent boundary layers employing the defect wall-function method

In order to decrease overall computational time requirements of spatially-marching parabolized Navier-Stokes finite-difference computer code when applied to turbulent fluid flow, a wall-function methodology, originally proposed by R. Barnwell, was implemented. This numerical effort increases computational speed and calculates reasonably accurate wall shear stress spatial distributions and boundary-layer profiles. Since the wall shear stress is analytically determined from the wall-function model, the computational grid near the wall is not required to spatially resolve the laminar-viscous sublayer. Consequently, a substantially increased computational integration step size is achieved resulting in a considerable decrease in net computational time. This wall-function technique is demonstrated for adiabatic flat plate test cases from Mach 2 to Mach 8. These test cases are analytically verified employing: (1) Eckert reference method solutions, (2) experimental turbulent boundary-layer data of Mabey, and (3) finite-difference computational code solutions with fully resolved laminar-viscous sublayers. Additionally, results have been obtained for two pressure-gradient cases: (1) an adiabatic expansion corner and (2) an adiabatic compression corner.

Brown, Douglas L.↗
NASA NTRS1989

An investigation of using an RQP based method to calculate parameter sensitivity derivatives

Estimation of the sensitivity of problem functions with respect to problem variables forms the basis for many of our modern day algorithms for engineering optimization. The most common application of problem sensitivities has been in the calculation of objective function and constraint partial derivatives for determining search directions and optimality conditions. A second form of sensitivity analysis, parameter sensitivity, has also become an important topic in recent years. By parameter sensitivity, researchers refer to the estimation of changes in the modeling functions and current design point due to small changes in the fixed parameters of the formulation. Methods for calculating these derivatives have been proposed by several authors (Armacost and Fiacco 1974, Sobieski et al 1981, Schmit and Chang 1984, and Vanderplaats and Yoshida 1985). Two drawbacks to estimating parameter sensitivities by current methods have been: (1) the need for second order information about the Lagrangian at the current point, and (2) the estimates assume no change in the active set of constraints. The first of these two problems is addressed here and a new algorithm is proposed that does not require explicit calculation of second order information.

Beltracchi, Todd J.↗
NASA NTRS1989

Modeling and analysis of multiprocessor architectures

Some technologies developed for system level modeling and analysis of algorithms/architectures using an architecture design and development system are reviewed. Modeling and analysis is described with attention given to modeling constraints and analysis using constrained software graphs. An example is presented of an ADAS graph and its associated attributes, such as firing delay, token consume rate, token produce rate, firing threshold, firing condition, arc queue lengths, associated C or Ada functional model, and stochastic behavior.

Yalamanchili, S.↗
DOE OSTI2021

Modeling of aqueous species interaction energies prior to nucleation in cement-based gel systems

Arguably the most ubiquitous construction material in modern civilization, concrete is enabling the development of megacities around the globe together with increasing living standards in developing nations. However, the exact formation mechanisms of the strength-giving calcium-rich gels remain a topic of debate. Using density functional modeling, we simulate the fundamental solution-based building blocks of cement hydrates (calcium ions and silicate and aluminate monomers) and their propensity to form pair-wise complexes with bonding environments characteristic of those found in calcium-silicate-hydrate, calcium-alumino-silicate-hydrate and sodium-containing calcium-alumino-silicate-hydrate gels, as assessed from Gibbs free energies of chemical reactions. By accurately simulating the high pH pore solution chemistry in Portland cements and related systems, along with discrete solvation of the species, we hypothesize potential early age formation routes of the gels and discuss limitations and future work associated with this approach.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Effects of Size and Shape on the Tolerances for Misalignment and Probabilities for Successful Oriented Attachment of Nanoparticles

Oriented attachment (OA) of nanoparticles is an important pathway of crystal growth, but tools for quantitatively modeling OA are lacking. Here we present several simple models that relate the probability of achieving OA to basic geometric parameters such as particle size, shape, and lattice periodicity. A Moiré-domain model is applied to understand twist-misorientations between parallel surfaces, and it predicts that the range of twist angles yielding perfect OA is inversely related to the width of the contact area. This is confirmed and further developed using a surface functional model, which predicts how crystallographic registration forces drive the emergence of complex orientational energy landscapes. The energy landscapes are predicted to possess local minima that can trap particles in imperfect alignments, and these local minima become deeper and more numerous as the contact area increases, making OA more challenging for large particles. Further, a second set of models is presented to understand the sequence of events by which two crystallographic faces become co-planer after collision. We use a ‘central force approximation’ to quantitatively predict the odds of attaining coalignment between various faces when particles collide with random misalignments, and we show that in the absence of biasing forces, the probability of attaining alignment on a given face is roughly proportional to its solid angle as viewed from the center of the particle. The model predicts that OA is most favorable between well-faceted particles and becomes exceedingly unlikely for large spherical particles that express many microfacets.

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

A human-in-the-loop explanation framework for morphologically transparent AI predictions from whole-slide images

Deep learning models enable the prediction of clinical endpoints from whole-slide images (WSIs), but many such models function as “black boxes”, lacking transparency about whether and which histomorphological patterns drive their predictions, hindering interpretability and clinical adoption. Here we propose a human-in-the-loop explanation framework, MorphoXAI, which provides both local and global interpretability for deep learning models by incorporating human-expert interpretations. At the global level, it reveals the histomorphological patterns on which the model consistently relies to distinguish between classes of WSIs, as well as the patterns associated with confusion between classes. At the local level, it indicates which of these patterns are used in the prediction of an individual WSI and which regions within the slide correspond to such patterns. We validated our method across multiple deep learning–based WSI analysis tasks spanning different tissue types. The results show that our framework generates explanations that accurately reflect the histomorphology underlying the model’s predictions at both global and local levels. For interpretability and clinical utility in diagnostic contexts, human evaluation results showed that our explanations were easy to interpret, rich in diagnostic features, and directly helpful for diagnostic decision-making, thereby enhancing pathologist-AI collaboration. Our work highlights that unifying global and local explanations and grounding them in expert-interpreted morphology enhances the interpretability and verifiability of deep learning models, thereby facilitating the transparent deployment of such models in clinical practice.

Lou, Peiliang↗
DOE OSTI2021

Model-independent extraction of the proton charge radius from PRad data

The proton radius puzzle has motivated several new experiments that aim to extract the proton charge radius and resolve the puzzle. Recently, PRad, a new electron–proton scattering experiment at Jefferson Lab, reported a proton charge radius of [Formula: see text]. The value was obtained by using a rational function model for the proton electric form factor. We perform a model-independent extraction using [Formula: see text]-expansion of the proton charge radius from PRad data. We find that the model-independent statistical error is more than 50% larger compared to the statistical error reported by PRad.

Astronomy & Astrophysics↗
NASA NTRS2000

One-Dimensional Coupled Ecosystem-Carbon Flux Model for the Simulation of Biogeochemical Parameters at Ocean Weather Station P

In this Technical Publication, we describe the model functionality and analyze its application to the seasonal and interannual variations of phytoplankton, nutrients, pCO2 and CO2 concentrations in the eastern subarctic Pacific at Ocean Weather Station P (OWSP, 50 deg. N 145 deg. W). We use a verified one-dimensional ecosystem model, coupled with newly incorporated carbon flux and carbon chemistry components, to simulate 22 years (1958-1980) of pCO2 and CO2 variability at Ocean Weather Station P (OWS P). This relatively long period of simulation verifies and extends the findings of previous studies using an explicit approach for the biological component and realistic coupling with the carbon flux dynamics. The slow currents and the horizontally homogeneous ocean in the subarctic Pacific make OWS P one of the best available candidates for modeling the chemistry of the upper ocean in one dimension. The chlorophyll and ocean currents composite for 1998 illustrates this premise. The chlorophyll concentration map was derived from SeaWiFS data and the currents are from an OGCM simulation (from R. Murtugudde).

Signorini, S.↗
NASA NTRS2013

Herschel Observations of the Debris Disc Around HIP 92043

Context: Typical debris discs are composed of particles ranging from several micron sized dust grains to kilometer-sized asteroidal bodies, and their infrared emission peaks at wavelengths 60-100 microns. Recent Herschel DUNES (Dust Around Nearby Stars) observations have identified several debris discs around nearby Sun-like stars (F, G and K spectral type) with significant excess emission only at 160 microns. Aims: We observed HIP 92043 (110 Her, HD 173667) at far-infrared and sub-millimetre wavelengths with Herschel PACS (Photodetector Array Camera and Spectrometer) and SPIRE (Spectral and Photometric Imaging Receiver).Identification of the presence of excess emission from HIP 92043 and the origin and physical properties of any excess was undertaken through analysis of its spectral energy distribution (SED) and the PACS images. Methods: The PACS and SPIRE images were produced using the HIPE (Herschel Interactive Processing Environment) photProject map maker routine. Fluxes were measured using aperture photometry. A stellar photosphere model was scaled to optical and near infrared photometry and subtracted from the far-infared and sub-mm fluxes to determine the presence of excess emission. Source radial profiles were fitted using a 2D Gaussian and compared to a PSF (Point Spread Function) model based on Herschel observations of alpha Boo to check for extended emission. Results: Clear excess emission from HIP 92043 was observed at 70 and 100 microns. Marginal excess was observed at 160 and 250 microns.Analysis of the images reveals that the source is extended at 160 microns. A fit to the source SED is inconsistent with a photosphere and single temperature black body. Conclusions: The excess emission from HIP 92043 is consistent with the presence of an unresolved circumstellar debris disc at 70and 100 microns, with low probability of background contamination. The extended 160 micron emission may be interpreted as an additional cold component to the debris disc or as the result of background contamination along the line of sight. The nature of the 160 micron excess cannot be determined absolutely from the available data, but we favour a debris disc interpretation, drawing parallels with previously identified cold disc sources in the DUNES sample.

debris discs↗
NASA NTRS1991

Controlled evolution of an RNA enzyme

It is generally thought that prior to the origin of protein synthesis, life on earth was based on self-replicating RNA molecules. This idea has become especially popular recently due to the discovery of catalytic RNA (ribozymes). RNA has both genotypic and phenotypic properties, suggesting that it is capable of undergoing Darwinian evolution. RNA evolution is likely to have played a critical role in the early history of life on earth, and thus is important in considering the possibility of life elsewhere in the solar system. We have constructed an RNA-based evolving system in the laboratory, combining amplification and mutation of an RNA genotype with selection of a corresponding RNA phenotype. This system serves as a functional model of a primitive organism. It can also be used as a tool to explore the catalytic potential of RNA. By altering the selection constraints, we are attempting to modify the substrate specificity of an existing ribozyme in order to develop ribozymes with novel catalytic function. In this way, we hope to gain a better understanding of RNA's catalytic versatility and to assess its suitability for the role of primordial catalyst. All of the RNA enzymes that are known to exist in contemporary biology carry out cleavage/ligation reactions involving RNA substrates. The Tetrahymena ribozyme, for example, catalyzes phosphoester transfer between a guanosine containing and an oligopyrimidine containing substrate. We tested the ability of mutant forms of the Tetrahymena ribozyme to carry out a comparable reaction using DNA, rather than RNA substrate. An ensemble of structural variants of the ribozyme was prepared and tested for their ability to specifically cleave d(GGCCCTCT-A3TA3TA) at the phosphodiester bond following the sequence CCCTCT. We recovered a mutant form of the enzyme that cleaves DNA more efficiently than does the wild-type. Beginning with this selected mutant we have now scattered random mutations throughout the ribozyme and have begun an evolutionary search to further expand the catalytic repertoire of RNA.

Joyce, G. F.↗
NASA NTRS2022

A Cavity System for Seawater Dielectric Measurements at P-Band

This paper describes a new system for measuring the dielectric constant of seawater near 700 MHz. The purpose of this research is to obtain data at P-band for the dielectric constant of seawater that can be combined with previous L-band data for developing a model function valid from 500 MHz to 2000 MHz. A transmission-type cylindrical cavity has been constructed with the TM010 mode resonance occurring near 700 MHz. The seawater is introduced via a capillary quartz tube. The dimensions of the cavity have been determined by electromagnetic modelling. The model takes the cavity wall loss into account and can provide accurate estimation of resonance condition for both the empty cavity and cavity with seawater. The errors between the theory and measurement are about 0.07% for the resonant frequency and 0.4% for the quality factor, Q. The cavity design, experimental setup and measurement schedule will be presented in the paper.

Roger Lang↗
DOE OSTI2025

Charge Disproportionation at Twisted SrTiO 3 Bilayer Interface Driven by Local Atomic Registry

The interplay of lattice, orbital, and charge degrees of freedom in complex oxide materials has hosted a plethora of exotic quantum phases and physical properties. Recent advances in the synthesis of freestanding complex oxide membranes and twisted heterostructures assembled from membranes provide diverse opportunities for discovery using moiré design with local lattice control. To this end, we designed moiré crystals at the coincidence site lattice condition, providing commensurate structure within the moiré supercell arising from the multiatom complex oxide unit cell. We fabricated such twisted bilayers from freestanding SrTiO 3 membranes and used depth-sectioning-based electron microscopic methods to investigate ordered charge states at the moiré interface. By selectively imaging SrTiO 3 atomic planes at different depths through the bilayer, we clearly resolved the moiré periodic structure at the twisted interface and found that it exhibits lattice-dependent charge disproportionation in the local atomic registry within the moiré supercell. Density functional modeling of the twisted oxide interface predicts that these moiré phenomena are accompanied by a two-dimensional flat band that can drive exceptional electronic phases. Our work provides a robust strategy for controlling moiré periodicity in twisted oxides and paves pathways to exploit the extraordinary functionalities via moiré lattice-driven charge-orbital correlation.

charge disproportionation↗