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At least 1,351 records · Page 75

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NASA NTRS2000

Fastrac Nozzle Design, Performance and Development

With the goal of lowering the cost of payload to orbit, NASA/MSFC (Marshall Space Flight Center) researched ways to decrease the complexity and cost of an engine system and its components for a small two-stage booster vehicle. The composite nozzle for this Fastrac Engine was designed, built and tested by MSFC with fabrication support and engineering from Thiokol-SEHO (Science and Engineering Huntsville Operation). The Fastrac nozzle uses materials, fabrication processes and design features that are inexpensive, simple and easily manufactured. As the low cost nozzle (and injector) design matured through the subscale tests and into full scale hot fire testing, X-34 chose the Fastrac engine for the propulsion plant for the X-34. Modifications were made to nozzle design in order to meet the new flight requirements. The nozzle design has evolved through subscale testing and manufacturing demonstrations to full CFD (Computational Fluid Dynamics), thermal, thermomechanical and dynamic analysis and the required component and engine system tests to validate the design. The Fastrac nozzle is now in final development hot fire testing and has successfully accumulated 66 hot fire tests and 1804 seconds on 18 different nozzles.

Peters, Warren↗

NASA NTRS2002

Young, Massive Stars at Low Metallicity

We report on an extensive analysis of O-type stars in the Small Magellanic Cloud that have been observed by HST and FUSE. The analysis, which involves detailed NLTE atmospheric models recently constructed by Lanz & Hubeny, has the following goals: (1) calibration of spectral properties in terms of fundamental parameters; (2) resolution of the discrepancy between spectro-scopic masses and evolutionary masses; and (3) evidence for mixing of nuclear-processed elements. We derive a significantly lower temperature scale for O-type stars than previously assumed; the lower temperatures help to resolve the mass discrepancy. We describe the results of our analysis and discuss their implications for stellar evolution at low metallicity.

Oegerle, William R.↗

NASA NTRS2014

Contrasting Size Distributions of Chondrules and Inclusions in Allende CV3

There are several leading theories on the processes that led to the formation of chondrites, e.g., sorting by mass, by X-winds, turbulent concentration, and by photophoresis. The juxtaposition of refractory inclusions (CAIs) and less refractory chondrules is central to these theories and there is much to be learned from their relative size distributions. There have been a number of studies into size distributions of particles in chondrites but only on relatively small scales primarily for chondrules, and rarely for both Calcium Aluminum-rich Inclusions (CAIs) and chondrules in the same sample. We have implemented macro-scale (25 cm diameter sample) and high-resolution microscale sampling of the Allende CV3 chondrite to create a complete data set of size frequencies for CAIs and chondrules.

Fisher, Kent R.↗

NASA NTRS2017

Rapid Generation of Large Dimension Photon Sieve Designs

A photon sieve is a revolutionary optical instrument that provides high resolution imaging at a fraction of the weight of typical telescopes (areal density of 0.3 kg/m2 compared to 25 kg/m2 for the James Webb Space Telescope). The photon sieve is a variation of a Fresnel Zone Plate consisting of many small holes spread out in a ring-like pattern, which focuses light of a specific wavelength by diffraction. The team at NASA Langley Research Center has produced a variety of small photon sieves for testing. However, it is necessary to increase both the scale and rate of production, as a single sieve previously took multiple weeks to design and fabricate. This report details the different methods used in producing photon sieve designs in two file formats: CIF and DXF. The difference between these methods, and the two file formats were compared, to determine the most efficient design process. Finally, a step-by-step sieve design and fabrication process was described. The design files can be generated in both formats using an editing tool such as Microsoft Excel. However, an approach using a MATLAB program reduced the computing time of the designs and increased the ability of the user to generate large photon sieve designs. Although the CIF generation process was deemed the most efficient, the design techniques for both file types have been proven to generate complete photon sieves that can be used for scientific applications

Hariharan, Shravan↗

DOE OSTI2019

Indoor Radon Measurements from Residential Buildings with Basements in a Community with Potential LLRW Contamination - 19566

The Port Hope Area Initiative (PHAI) represents the Government of Canada's commitment to the cleanup and safe, local, long-term management of historic low-level radioactive waste (LLRW) in two Southern Ontario municipalities-Port Hope and Clarington. The PHAI (see reference for internet address) is based on community-recommended solutions for the cleanup and safe long-term management of approximately 1.7 million cubic meters of LLRW. It is currently one of Canada's largest environmental remediation projects at a cost of over one billion dollars. Canadian Nuclear Laboratories (CNL) is implementing the PHAI on behalf of Atomic Energy of Canada Limited, a Federal Crown Corporation. An initial characterization and remediation program in the urban area of Port Hope was conducted from 1976 to 1981. The waste is the result of radium and uranium processing in Port Hope by the former Federal Crown Corporation Eldorado Nuclear Limited between 1933 and 1988. One contaminant of concern in the LLRW is radium-226 (Ra-226) which may lead to elevated indoor levels of radon-222 (Rn-222) indoors. As part of CNL's implementation of the PHAI, Arcadis is conducting the Port Hope Project Property Radiological Survey of approximately 4,800 small-scale sites to identify 1) properties that have not been affected by historic operations and 2) properties that have residual historic low-level radioactive waste impacts requiring remediation either for soils or for interior contamination or both. Over the last six years, a component of the Small Scale Sites (SSS) characterization surveys have measured radon concentrations in essentially all buildings in Port Hope using alpha-track detectors. All properties had subsurface characterization including analytical characterization and lithology following the radon measurement reporting to measure if soil concentrations exceeded the PHAI Cleanup Criteria (PHAI CC) for Ra-226 of 0.29 Bq/g. Buildings with radon gas exceeding a trigger level of 200 becquerels per cubic meter (Bq/m{sup 3}) or those with ventilation systems required investigation of soil concentrations around the perimeter of the building. Ra-226 concentrations above the background level of 0.05 Bq/g due to LLRW sources were forwarded to create remedial action plans (RAPs) to remove the contamination near the building. The SSS surveys provide a substantive data set on the approximately 3,000 properties measured to date with interior Rn-222 gas measurements and descriptions of the physical characteristics of the buildings, the lithology of soils near the buildings and the measurements of Ra-226 concentration in the soils on the property. Consideration of the potential for contribution from non-LLRW Ra-226 from natural sources or coal ash was required on some properties. This paper describes the data and exploratory analysis of the relationship(s) between LLRW and non-LLRW factors that affect the variation in indoor radon concentrations. Historical information on the urban area, the measured Ra-226 concentration and the age of the building were correlated with radon concentrations. A large variety of native soils are found in the complex terrain and the type of native soil was correlated with the radon concentrations. A statistical analysis to address the impact of co-related explanatory variables to model indoor radon concentrations is planned when the SSS activities are complete. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

NASA NTRS1991

Use of satellite data and modeling to assess the influence of stratospheric processes on the troposphere

Over the past forty years, numerous linear stability studies have been performed in order to explain the origin and structure of observed waves in the atmosphere. Of these studies, only a small fraction have considered the stability of time-dependent, zonally varying flow or the influence of radiative-photochemical feedbacks on the stability of zonally uniform flow. The stability of such flows is described, and these flows may yield important information concerning the origin, structure, and transient time scales of free waves in the atmosphere. During the period 1990 to 1991, a beta-plane model that couples radiative transfer, ozone advection, and ozone photochemistry with the quasigeostrophic dynamical circulation was developed in order to study the diabatic effects of Newtonian cooling and ozone-dynamics interaction on the linear stability of free planetary waves in the atmosphere. The stability of a basic state consisting of a westward-moving wave and a zonal mean jet was examined using a linearized, nondivergent barotropic model on sphere. The sensitivity of the stability of the flow to the strength and structure of the zonal jet was emphasized. The current research is focused on the following problems: (1) examination of the finite amplitude interactions among radiation, ozone, and dynamics; and (2) examination of the role of seasonal forcing in short-term climate variability. The plans for next year are presented.

Nathan, Terrence↗

NASA NTRS2003

Precipitation Processes developed during ARM (1997), TOGA COARE (1992), GATE (1974), SCSMEX (1998), and KWAJEX (1999), Consistent 2D, semi-3D and 3D Cloud Resolving Model Simulations

Tao, Wei-Kuo↗

NASA NTRS2003

Precipitation Processes Developed During ARM (1997), TOGA COARE (1992), GATE (1974), SCSMEX (1998), and KWAJEX (1999): Consistent 2D, Semi-3D and 3D Cloud Resolving Model Simulations

Real clouds and cloud systems are inherently three-dimensional (3D). Because of the limitations in computer resources, however, most cloud-resolving models (CRMs) today are still two-dimensional (2D). A few 3D CRMs have been used to study the response of clouds to large-scale forcing. In these 3D simulations, the model domain was small, and the integration time was 6 hours. Only recently have 3D experiments been performed for multi-day periods for tropical cloud systems with large horizontal domains at the National Center for Atmospheric Research (NACAR) and at NASA Goddard Space Flight Center . At Goddard, a 3D Goddard Cumulus Ensemble (GCE) model was used to simulate periods during TOGA COARE, SCSMEX and KWAJEX using 512 by 512 km domain (with 2 km resolution). The results indicate that surface precipitation and latent heating profiles are very similar between the 2D and 3D GCE model simulations. The reason for the strong similarity between the 2D and 3D CRM simulations is that the same observed large-scale advective tendencies of potential temperature, water vapor mixing ratio, and horizontal momentum were used as the main focusing in both the 2D and 3D models. Interestingly, the 2D and 3D versions of the CRM used at CSU showed significant differences in the rainfall and cloud statistics for three ARM cases. The major objectives of this paper are: (1) to assess the performance of the super-parameterization technique, (2) calculate and examine the surface energy (especially radiation) and water budgets, and (3) identify the differences and similarities in the organization and entrainment rates of convection between simulated 2D and 3D cloud systems.

Tao, W-K.↗

DOE OSTI2022

Molecular Simulations Probing the Adsorption and Diffusion of Ammonia, Nitrogen, Hydrogen, and Their Mixtures in Bulk MFI Zeolite and MFI Nanosheets at High Temperature and Pressure

Recent advances in the synthesis of MFI zeolite nanosheets have led to highly selective membranes that are promising candidates for small-scale ammonia separation from ammonia/nitrogen/hydrogen mixtures in distributed green ammonia production plants. Using force-field-based molecular simulations, we evaluate the performance of bulk all-silica MFI zeolite and a 3 nm thick all-silica MFI nanosheet for ammonia/nitrogen/hydrogen separations at moderate temperature and pressure conditions (T = 373 K, p = 5 bar) as well as conditions relevant for a membrane-based reactor–separator process (T = 523 or 623 K, p = 80 bar). Isobaric–isothermal Gibbs ensemble Monte Carlo (GEMC) simulations were carried out to understand the selective adsorption behavior for these mixtures. Molecular dynamics simulations in the canonical ensemble were performed to examine the transport behavior of ammonia in a mixture with nitrogen or hydrogen at loadings obtained from the GEMC simulations. Our results show that both bulk MFI and the nanosheet with explicit surface silanols are highly selective toward ammonia adsorption, but the adsorption selectivity decreases by factors of 4 and 10 for ammonia/nitrogen and ammonia/hydrogen mixtures as the temperature is increased from 373 to 623 K. Conversely, the diffusion selectivities toward ammonia are more favorable at process-relevant temperatures and for the MFI nanosheet. Here, at T = 523 K and p = 80 bar, our simulations predict overall separation factors of 3.8 ± 0.2 and 4.5 ± 0.3 for ammonia/nitrogen and ammonia/hydrogen mixtures, respectively, in the bulk MFI zeolite, and separation factors of 8.6 ± 0.4 and 12.5 ± 0.8, respectively, for the MFI nanosheet.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

pyRMG: A framework for high-throughput, large-cell DFT calculations on supercomputers

Exascale computing delivers the raw power to simulate ever larger and more chemically realistic systems, but realizing this potential requires codes that can efficiently use thousands of processors. Our real-space multigrid (RMG) density functional theory (DFT) code’s grid-decomposition approach scales nearly linearly with the number of graphics processing units (GPUs), even for simulations exceeding thousands of atoms. This scalability makes RMG a compelling tool for high-throughput DFT studies of materials that would otherwise be bottlenecked in other codes (for example, by global fast Fourier transforms in plane-wave DFT). However, the limited workflow infrastructure for RMG has thus far constrained its adoption to a small user community. In this work, we present pyRMG, a Python package designed to streamline the setup and execution of RMG DFT calculations. Built on the pymatgen and ASE (Atomic Simulation Environment) computational materials science Python packages, pyRMG automates input generation and convergence checking, and it integrates with modern job schedulers (e.g., Flux) on leadership-class platforms such as Frontier and Perlmutter. Here, we demonstrate pyRMG for a high-throughput study of strain effects in 2D 2L-Bi 2 Se 3 /2L-NbSe 2 heterostructures, which offers chemical insights into this system and shows that RMG-based workflows can converge with limited user intervention.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Workflows Community Summit 2022: A Roadmap Revolution

Scientific workflows have become integral tools in broad scientific computing use cases. Science discovery is increasingly dependent on workflows to orchestrate large and complex scientific experiments that range from the execution of a cloud-based data preprocessing pipeline to multi-facility instrument-to-edge-to-HPC computational workflows. Given the changing landscape of scientific computing (often referred to as a computing continuum) and the evolving needs of emerging scientific applications, it is paramount that the development of novel scientific workflows and system functionalities seek to increase the efficiency, resilience, and pervasiveness of existing systems and applications. Specifically, the proliferation of machine learning/artificial intelligence (ML/AI) workflows, need for processing large-scale datasets produced by instruments at the edge, intensification of near real-time data processing, support for long-term experiment campaigns, and emergence of quantum computing as an adjunct to HPC, have significantly changed the functional and operational requirements of workflow systems. Workflow systems now need to, for example, support data streams from the edge-to-cloud-to-HPC, enable the management of many small-sized files, allow data reduction while ensuring high accuracy, orchestrate distributed services (workflows, instruments, data movement, provenance, publication, etc.) across computing and user facilities, among others. Further, to accelerate science, it is also necessary that these systems implement specifications/standards and APIs for seamless (horizontal and vertical) integration between systems and applications, as well as enable the publication of workflows and their associated products according to the FAIR principles.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

metabCombiner 2.0: Disparate Multi-Dataset Feature Alignment for LC-MS Metabolomics

Liquid chromatography–high-resolution mass spectrometry (LC-HRMS), as applied to untargeted metabolomics, enables the simultaneous detection of thousands of small molecules, generating complex datasets. Alignment is a crucial step in data processing pipelines, whereby LC-MS features derived from common ions are assembled into a unified matrix amenable to further analysis. Variability in the analytical factors that influence liquid chromatography separations complicates data alignment. This is prominent when aligning data acquired in different laboratories, generated using non-identical instruments, or between batches from large-scale studies. Previously, we developed metabCombiner for aligning disparately acquired LC-MS metabolomics datasets. Here, we report significant upgrades to metabCombiner that enable the stepwise alignment of multiple untargeted LC-MS metabolomics datasets, facilitating inter-laboratory reproducibility studies. To accomplish this, a “primary” feature list is used as a template for matching compounds in “target” feature lists. We demonstrate this workflow by aligning four lipidomics datasets from core laboratories generated using each institution’s in-house LC-MS instrumentation and methods. We also introduce batchCombine, an application of the metabCombiner framework for aligning experiments composed of multiple batches. metabCombiner is available as an R package on Github and Bioconductor, along with a new online version implemented as an R Shiny App.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2017

Relaxation near Supermassive Black Holes Driven by Nuclear Spiral Arms: Anisotropic Hypervelocity Stars, S-stars, and Tidal Disruption Events

Nuclear spiral arms are small-scale transient spiral structures found in the centers of galaxies. Similarly to their galactic-scale counterparts, nuclear spiral arms can perturb the orbits of stars. In the case of the Galactic center (GC), these perturbations can affect the orbits of stars and binaries in a region extending to several hundred parsecs around the supermassive black hole (SMBH), causing diffusion in orbital energy and angular momentum. This diffusion process can drive stars and binaries to close approaches with the SMBH, disrupting single stars in tidal disruption events (TDEs), or disrupting binaries, leaving a star tightly bound to the SMBH and an unbound star escaping the galaxy, i.e., a hypervelocity star (HVS). Here, we consider diffusion by nuclear spiral arms in galactic nuclei, specifically the Milky Way GC. We determine nuclear-spiral-arm-driven diffusion rates using test-particle integrations and compute disruption rates. Our TDE rates are up to 20% higher compared to relaxation by single stars. For binaries, the enhancement is up to a factor of ∼100, and our rates are comparable to the observed numbers of HVSs and S-stars. Our scenario is complementary to relaxation driven by massive perturbers. In addition, our rates depend on the inclination of the binary with respect to the Galactic plane. Therefore, our scenario provides a novel potential source for the observed anisotropic distribution of HVSs. Nuclear spiral arms may also be important for accelerating the coalescence of binary SMBHs and for supplying nuclear star clusters with stars and gas.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2022

Lactoferricins impair the cytosolic membrane of Escherichia coli within a few seconds and accumulate inside the cell

We report the real-time response of Escherichia coli to lactoferricin-derived antimicrobial peptides (AMPs) on length scales bridging microscopic cell sizes to nanoscopic lipid packing using millisecond time-resolved synchrotron small-angle X-ray scattering. Coupling a multiscale scattering data analysis to biophysical assays for peptide partitioning revealed that the AMPs rapidly permeabilize the cytosolic membrane within less than 3 s—much faster than previously considered. Final intracellular AMP concentrations of ~80–100 mM suggest an efficient obstruction of physiologically important processes as the primary cause of bacterial killing. On the other hand, damage of the cell envelope and leakage occurred also at sublethal peptide concentrations, thus emerging as a collateral effect of AMP activity that does not kill the bacteria. This implies that the impairment of the membrane barrier is a necessary but not sufficient condition for microbial killing by lactoferricins. The most efficient AMP studied exceeds others in both speed of permeabilizing membranes and lowest intracellular peptide concentration needed to inhibit bacterial growth.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1977

Interpreting statistics of small lunar craters

Some of the wide variations in the crater-size distributions in lunar photography and in the resulting statistics were interpreted as different degradation rates on different surfaces, different scaling laws in different targets, and a possible population of endogenic craters. These possibilities are reexamined for statistics of 26 different regions. In contrast to most other studies, crater diameters as small as 5 m were measured from enlarged Lunar Orbiter framelets. According to the results of the reported analysis, the different crater distribution types appear to be most consistent with the hypotheses of differential degradation and a superposed crater population. Differential degradation can account for the low level of equilibrium in incompetent materials such as ejecta deposits, mantle deposits, and deep regoliths where scaling law changes and catastrophic processes introduce contradictions with other observations.

Schultz, P. H.↗

NASA NTRS1979

The suitability of the ILLIAC IV architecture for image processing

The major architectural features of the ILLIAC IV large scale, array processor are summarized along with their applicability to image processing. Several image processing algorithms are considered, including multispectral classification, texture feature extraction, two-dimensional Fourier transform, and synthetic aperture radar processing. The basic parallelism of the ILLIAC IV (64 processing elements acting in lock-step) is usually fully utilized by the image processing applications. The major architectural aspect of the system with respect to image processing is the relatively small local scratch-pad memory and the long latency time to access the main storage device. The major precision used for the image processing applications is the 32-bit floating point, given a choice of 8-bit integers and 64-bit floating point.

Stevenson, D. K.↗

NASA NTRS1985

Science Applications, Part 1

The tethered satellite system mission can allow direct observation of the structure and the dynamics of the lower atmosphere; as well as answer some basic questions on the chemical composition of the atmosphere; the coupling mechanisms between small and large scale motions; the global wind field of the lower atmosphere, and how it is influenced by waves and tides; the mass, momentum, and energy fluxes in the lower thermosphere; how the above are affected by externally perturbed conditions (for example by magnetic storms, solar wind and its variability, etc.); and the pattern of electric current circulation and its relationship with the magnetospheric environment. Fundamental plasma processes can also be studied. Similarity of conditions in other plasmas in space makes it possible to get information on the magnetospheres of the giant planets or more generally on the solar system. The electrodynamic phenomena associated with the Jovian satellite Io (radioemission, UV emission, energetic electron precipitation) can be examined by simple scaling to the terrestrial case.

Mariani, F.↗

NASA NTRS1990

Magnetic islands in the near geomagnetic tail and its implications for the mechanism of 1054 UT CDAW 6 substorm

During the 1054 UT CDAW 6 substorm event, two ISEE spacecraft observed dynamic changes in the magnetic field and in the flux of energetic particles in the near-earth plasma sheet. In the substorm growth phase, the magnetic field at both ISEE spacecraft became tail-like. Following expansion phase onset, two small scale magnetic islands were observed moving tailward at a velocity of about 580 km/s. The passage of these two magnetic islands was coincident with bursts of tailward streaming energetic particles. The length of the magnetic loops was estimated to have been about 2 to 3 earth radii while the height of the loops was less than 0.5 earth radii. The magnetic islands were produced by multipoint reconnection processes in the near tail plasma sheet which may have been associated with the formation of the near-earth neutral line and the subsequent formation of a large scale plasmoid. The near-earth neutral line retreated tailward later in the expansion phase, as suggested by the reversal of the streaming of energetic particles.

Lin, N.↗