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At least 271 records · Page 15

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NASA NTRS1993

Hierarchical structure analysis of interstellar clouds using nonorthogonal wavelets

We introduce the use of Laplacian pyramid transforms, a form of nonorthogonal wavelets, to analyze the structure of interstellar clouds. These transforms are generally better suited for analyzing structure than orthogonal wavelets because they provide more flexibility in the structure of the encoding functions - here circularly symmetric bandpass filters. This technique is applied to CO maps of Barnard 5. In the (C-13)O maps, for example, we identify 60 different fragments and clumps, as well as several cavities, or bubbles. Many features show evidence of hierarchical structure, with most of the power in the largest wavelengths. The clumps have a more chaotic structure at small wavelengths than expected for Kolmogorov turbulence, and a mass distribution proportional to M exp -5/3. The structure analysis is consistent with a picture where gravity, energy injection, compressible turbulence, and coalescence play an important role in the dynamics of B5.

Langer, William D.↗

NASA NTRS1995

HZE beam transport in multilayered materials

A nonperturbative analytic solution of the high charge and energy (HZE) Green's function is used to implement a computer code for laboratory ion beam transport in multiple-layered materials. The code is established to operate on the Langley nuclear fragmentation model used in space engineering applications. Computational procedures are established to generate linear energy transfer (LET) distributions for a specified ion beam and target for comparison with experimental measurement. Comparison with Fe-56 ion with Pb-Al and Pb-(CH2)(x) targets shows reasonable agreement.

Shinn, J. L.↗

NASA NTRS1994

HZE beam transport in multilayered materials

A nonperturbative analytic solution of the high charge and energy (HZE) Green's function is used to implement a computer code for laboratory ion beam transport in multiple-layered materials. The code is established to operate on the Langley nuclear fragmentation model used in space engineering applications. Computational procedures are established to generate linear energy transfer (LET) distributions for a specified ion beam and target for comparison with experimental measurement. Comparison with 56Fe ion with Pb-Al and Pb-(CH2)x targets shows reasonable agreement.

NASA Discipline Radiation Health↗

NASA NTRS2008

Generating Customized Verifiers for Automatically Generated Code

Program verification using Hoare-style techniques requires many logical annotations. We have previously developed a generic annotation inference algorithm that weaves in all annotations required to certify safety properties for automatically generated code. It uses patterns to capture generator- and property-specific code idioms and property-specific meta-program fragments to construct the annotations. The algorithm is customized by specifying the code patterns and integrating them with the meta-program fragments for annotation construction. However, this is difficult since it involves tedious and error-prone low-level term manipulations. Here, we describe an annotation schema compiler that largely automates this customization task using generative techniques. It takes a collection of high-level declarative annotation schemas tailored towards a specific code generator and safety property, and generates all customized analysis functions and glue code required for interfacing with the generic algorithm core, thus effectively creating a customized annotation inference algorithm. The compiler raises the level of abstraction and simplifies schema development and maintenance. It also takes care of some more routine aspects of formulating patterns and schemas, in particular handling of irrelevant program fragments and irrelevant variance in the program structure, which reduces the size, complexity, and number of different patterns and annotation schemas that are required. The improvements described here make it easier and faster to customize the system to a new safety property or a new generator, and we demonstrate this by customizing it to certify frame safety of space flight navigation code that was automatically generated from Simulink models by MathWorks' Real-Time Workshop.

Denney, Ewen↗

DOE OSTI2024

Revealing the Reaction Path of UVC Bond Rupture in Cyclic Disulfides with Ultrafast X-ray Scattering

Disulfide bonds are ubiquitous molecular motifs that influence the tertiary structure and biological functions of many proteins. Yet it is well known that the disulfide bond is photolabile when exposed to UVC radiation. The deep-UV induced S-S bond fragmentation kinetics on very fast time scales are especially pivotal to fully understand the photostability and photodamage repair mechanisms in proteins. In 1,2-dithiane, the smallest saturated cyclic molecule that mimics biologically active species with S-S bonds, we investigate the photochemistry upon 200 nm excitation by femtosecond time-resolved X-ray scattering in the gas phase using an X-ray free electron laser. In the femtosecond time domain, we discover a very fast reaction that generates molecular fragments with one and two sulfur atoms. On picosecond and nanosecond timescales, a complex network of reactions unfolds that, ultimately, completes the sulfur dissociation from the parent molecule.

74 ATOMIC AND MOLECULAR PHYSICS↗

NASA NTRS1975

Satellite disintegration dynamics

The subject of satellite disintegration is examined in detail. Elements of the orbits of individual fragments, determined by DOD space surveillance systems, are used to accurately predict the time and place of fragmentation. Dual time independent and time dependent analyses are performed for simulated and real breakups. Methods of statistical mechanics are used to study the evolution of the fragment clouds. The fragments are treated as an ensemble of non-interacting particles. A solution of Liouville's equation is obtained which enables the spatial density to be calculated as a function of position, time and initial velocity distribution.

Dasenbrock, R. R.↗

DOE OSTI2024

SARS-CoV-2 variant nanobodies and constructs comprising such nanobodies

A large and highly diverse nanobody library was constructed and screened against multiple variants of SARS-COV-2 to find nanobodies with high sensitivity and specificity for the variants. Four rounds of positive selection against a panel of six diverse SARS-COV-2 variant RBDs was performed with our high-diversity. At least 59 of these nanobodies were found to work well against Alpha, Beta, Gamma, Delta, Kappa, Lambda and Mu with some overlap efficacy against other variants. These nanobodies have efficacy as stand-alone nanobodies and as a construct comprising nanobodies linked to the human IgG1 constant fragment (Fc) (nanobody-hFc constructions or nb-hFcs) to make enhanced humanized sdAbs with all the attributes of nanobodies with improved half-life and optimized effector functions. Several promising nanobodies that neutralize the original SARS-COV-2 and several of its variants have been identified, including Delta, with high efficacy. In particular, a subset of these nanobodies bind to the Omicron RBD.

Harmon, Brooke Nicole↗

NASA NTRS2007

Comparison of Integrated Radiation Transport Models with TEPC Measurements for the Average Quality Factors in Spaceflights

The purpose of this work is to test our theoretical model for the interpretation of radiation data measured in space. During the space missions astronauts are exposed to the complex field of radiation type and kinetic energies from galactic cosmic rays (GCR), trapped protons, and sometimes solar particle events (SPEs). The tissue equivalent proportional counter (TEPC) is a simple time-dependent approach for radiation monitoring for astronauts on board the International Space Station. Another and a newer approach to Microdosimetry is the use of silicon-on-insulator (SOI) technology launched on the MidSTAR-1 mission in low Earth orbit (LEO). In the radiation protection practice, the average quality factor of a radiation field is defined as a function of linear energy transfer (LET), Q(sub ave)(LET). However, TEPC measures the average quality factor as a function of the lineal energy y, Q(sub ave)(y), defined as the average energy deposition in a volume divided by the average chord length of the volume. Lineal energy, y, deviates from LET due to energy straggling, delta-ray escape or entry, and nuclear fragments produced in the detector volume. Monte Carlo track structure simulation was employed to obtain the response of a TEPC irradiated with charged particle for an equivalent site diameter of 1 micron of wall-less counter. The calculated data of the energy absorption in the wall-less counter were compiled for various y values for several ion types at various discrete projectile energy levels. For the simulation of TEPC response from the mixed radiation environments inside a spacecraft, such as, Space Shuttle and International Space Station, the complete microdosimetric TEPC response, f( y, E, Z), were calculated with the Monte Carlo theoretical results by using the first order Lagrangian interpolation for a monovariate function at a given y value (y = 0.1 keV/micron 5000 keV/micron) at any projectile energy level (E = 0.01 MeV/u to 50,000 MeV/u) of each specific radiation type (Z = 1 to 28). Because the anomalous response has been observed at large event sizes in the experiment due to the escape of energy out of sensitive volume by delta-rays and the entry of delta-rays from the high-density wall into the low-density gas-volume cavity, Monte Carlo simulation was also made for the response of a walled-TEPC with wall thickness 2 mm and density 1 g/cm(exp 3). The radius of cavity was set to 6.35 mm and a gas density 7.874 x 10(exp -5) g/cm(exp 3). The response of the walled- and the wall-less counters were compared. The average quality factor Q(sub ave)(y) for trapped protons on STS-89 demonstrated the good agreement between the model calculations and flight TEPC data as shown. Using an integrated space radiation model (this includes the transport codes HZETRN and BRYNTRN, the quantum nuclear interaction model QMSFRG) and the resultant response distribution functions of walled-TEPC from Monte-Carlo track simulations, we compared model calculations with walled-TEPC measurements from NASA missions in LEO and made predictions for the lunar and the Mars missions. The Q(sub ave)(y) values for the trapped or the solar protons ranged from 1.9-2.5. This over-estimates the Qave(LET) values which ranged from 1.4-1.6. Both quantities increase with shield thickness due to nuclear fragmentation. The Q(sub ave)(LET) for the complete GCR spectra was found to be 3.5-4.5, while flight TEPCs measured 2.9-3.4 for Q(sub ave)(y). The GCR values are decreasing with the shield thickness. Our analysis for a proper interpretation of data supports the use of TEPCs for monitoring space radiation environment.

Kim, Myung-Hee Y.↗

DOE OSTI2025

Diffusion power spectra as a window into dynamic materials architecture

Chemical recycling of commodity and specialty polymers presents a multifaceted challenge for industrial societies. On one hand, macromolecular architectures must be engineered to yield durable products that, on the other hand, rapidly deconstruct to recyclable monomers under pre-determined conditions. Polymer deconstruction is a chemical process that requires deep understanding of molecular reactivity in heterogeneous media, where porous material architectures evolve in both space and time. To build this understanding, we develop herein experimental and analytical methods describing sets of diffusive eigenmodes that exist within time-varying, non-Euclidean boundary conditions, a situation commonly encountered in the reactive deconstruction of polymers where chain fragments splay, alter their local dynamics, and evolve in their confinement of reacting media. Diffusion power spectra, discerned experimentally by NMR, yield polymer and solvent frequency-domain velocity autocorrelation functions that are analyzed in the context of physical models for chemical reactions parameterized with fractal mathematics. The results connect local motion in polymers to chemical reactivity during acidolysis of circular elastomers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Quick-and-Easy Validation of Protein–Ligand Binding Models Using Fragment-Based Semiempirical Quantum Chemistry

Electronic structure calculations in enzymes converge very slowly with respect to the size of the model region that is described using quantum mechanics (QM), requiring hundreds of atoms to obtain converged results and exhibiting substantial sensitivity (at least in smaller models) to which amino acids are included in the QM region. As such, there is considerable interest in developing automated procedures to construct a QM model region based on well-defined criteria. However, testing such procedures is burdensome due to the cost of large-scale electronic structure calculations. Here, we show that semiempirical methods can be used as alternatives to density functional theory (DFT) to assess convergence in sequences of models generated by various automated protocols. The cost of these convergence tests is reduced even further by means of a many-body expansion. We use this approach to examine convergence (with respect to model size) of protein–ligand binding energies. Fragment-based semiempirical calculations afford well-converged interaction energies in a tiny fraction of the cost required for DFT calculations. Two-body interactions between the ligand and single-residue amino acid fragments afford a low-cost way to construct a “QM-informed” enzyme model of reduced size, furnishing an automatable active-site model-building procedure. This provides a streamlined, user-friendly approach for constructing ligand binding-site models that needs neither a priori information nor manual adjustments. Extension to model-building for thermochemical calculations should be straightforward.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRSDate not supplied

Optical Characterization of DebriSat Fragments in Support of Orbital Debris Environmental Models

The NASA Orbital Debris Program Office (ODPO) develops, maintains, and updates orbital debris environmental models, such as the NASA Orbital Debris Engineering Model (ORDEM), to support satellite designers and operators by estimating the risk from orbital debris impacts on their vehicles in orbit. Updates to ORDEM utilize the most recent validated datasets from radar, optical, and in situ sources to provide estimates of the debris flux as a function of size, material density, impact speed, and direction along a mission orbit. On-going efforts within the NASA ODPO to update the next version of ORDEM include a new parameter that highly affects the damage risk – shape. Shape can be binned by material density and size to better understand the damage assessments on spacecraft. The in situ and laboratory research activities at the NASA ODPO are focused on cataloging and characterizing fragments from a laboratory hypervelocity-impact test using a high-fidelity, mock-up satellite, DebriSat, in controlled and instrumented laboratory conditions. DebriSat is representative of present-day, low Earth orbit satellites, having been constructed with modern spacecraft materials and techniques. The DebriSat fragment ensemble provides a variety of shapes, bulk densities, and dimensions. Fragments down to 2 mm in size are being characterized by their physical and derived properties. A subset of fragments is being analyzed further in NASA’s Optical Measurement Center (OMC) using broadband, bidirectional reflectance measurements to provide insight into the optical-based NASA Size Estimation Model. Additionally, pre-impact spectral measurements on a subset of DebriSat materials were acquired for baseline material characterization. This paper provides an overview of DebriSat, the status of the project, and ongoing fragment characterization efforts within the OMC.

Heather M Cowardin↗

NASA NTRS2021

Optical Characterization of DebriSat Fragments in Support of Orbital Debris Environmental Models

Heather M. Cowardin↗

DOE OSTI2026

High-rate heavy-ion tracking using MWPCs and PPACs with an Anti-Discharge Unit

This work reports on the development of two robust, heavy-ion beam tracking concepts operating at low pressure (< 15 Torr) for high rate applications (> 200 kHz). The first concept consists of a Multi-Wire Proportional Counter (MWPC) with a central anode consisting of 12 μm Au-plated Tungsten wires spaced 1 mm from each other. The anode grid is sandwiched between two segmented cathodes aligned orthogonally in the two dimensions for (x,y) particle localization. The second detector is a Parallel-Plate Avalanche Counter (PPAC) that uses the same readout geometry as the MWPC, but replaces the wire anode with a 150 nm silver layer deposited on both sides of a thin (< 1 mg/cm 2 ) polypropylene foil. Additionally, the bias circuitry for the PPAC anode central foil is equipped with an Anti-Discharge Unit (ADU) to prevent transitions from proportional operation to streamer formation, thereby avoiding damaging discharges. The localization capability of both detectors was tested with a low-rate alpha-particle source (241-Am). A position resolution of < 1 mm (FWHM) was achieved under stable, high-gas-gain (> 1000) operating conditions. Their performance in terms of detection efficiency as a function of the isotope charge (Z) was determined by irradiating the detectors with a cocktail beam (Z ≤ 15) with energy of ∼ 100 MeV/u. Full detection efficiency is maintained for all available fragments under optimal operational conditions (i.e., voltage bias). Full detection efficiency was achieved at rates above 200 kHz by irradiating the detectors with a 1 cm diameter 238 U beam at an energy of 143 MeV/u.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2026

Semi-inclusive deep-inelastic scattering on a polarized spin-1 target. II. Deuteron and spectator nucleon tagging

We develop the theoretical framework for semi-inclusive deep-inelastic scattering on a polarized spin-1 target and apply it to scattering on the polarized deuteron with spectator nucleon tagging. In Part I (previous article), we present the general form of the semi-inclusive cross section and polarization observables for the spin-1 target. In Part II (this article), we consider deep-inelastic scattering on the polarized deuteron with spectator nucleon tagging as a special case of target fragmentation. Methods of light-front quantization are employed to separate nuclear and hadronic structure in the high-energy process and achieve a composite description. The light-front wave function of the polarized deuteron is obtained from a rotationally covariant three-dimensional wave function in the center-of-mass frame of the proton-neutron system. The tagged structure functions are computed in the impulse approximation. The momentum and spin distribution of the active nucleon are controlled by the deuteron polarization and the detected spectator momentum (𝐷/𝑆 wave ratio). The cross section and spin asymmetries are evaluated for general deuteron polarization (vector and tensor, longitudinal and transverse) as functions of the spectator momentum. Tensor-polarized spin asymmetries of order unity are achieved for spectator momenta of approximately 300 MeV, which select configurations with a large 𝐷 wave. Sum rules for the tagged spin structure functions are derived. The results can be used for simulations of spectator tagging in future polarized fixed-target experiments (Jefferson Lab) or at the Electron-Ion Collider.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS2018

Implications of the Interstellar Object 1I/'Oumuamua for Planetary Dynamics and Planetesimal Formation

'Oumuamua, the first bona fide interstellar planetesimal, was discovered passing through our Solar system on a hyperbolic orbit. This object was likely dynamically ejected from an extrasolar planetary system after a series of close encounters with gas giant planets. To account for 'Oumuamua's detection, simple arguments suggest that ∼1M⊕ of planetesimals are ejected per solar mass of Galactic stars. However, that value assumes mono-sized planetesimals. If the planetesimal mass distribution is instead top-heavy, the inferred mass in interstellar planetesimals increases to an implausibly high value. The tension between theoretical expectations for the planetesimal mass function and the observation of 'Oumuamua can be relieved if a small fraction (∼0.1−1 per cent) of planetesimals are tidally disrupted on the pathway to ejection into 'Oumuamua-sized fragments. Using a large suite of simulations of giant planet dynamics including planetesimals, we confirm that 0.1–1 per cent of planetesimals pass within the tidal disruption radius of a gas giant on their pathway to ejection. 'Oumuamua may thus represent a surviving fragment of a disrupted planetesimal. Finally, we argue that an asteroidal composition is dynamically disfavoured for 'Oumuamua, as asteroidal planetesimals are both less abundant and ejected at a lower efficiency than cometary planetesimals.

planetesimals↗

DOE OSTI2026

Combining ToF‐SIMS and Multivariate Analysis to Resolve Active Sites on Ni‐Based HER Catalysts

Unambiguous identification of active sites in heterogeneous catalysis remains a major challenge, particularly for materials with ultrathin, chemically mixed surface layers. Here, we demonstrate a generalizable approach that combines time-of-flight secondary ion mass spectrometry (ToF-SIMS) with multivariate statistical analysis (principal component analysis [PCA] and multivariate curve resolution [MCR]) to resolve catalytically relevant motifs at the nanoscale. Using Ni electrodes as a model system, PCA distinguished hydroxide-enriched domains from oxide- and metal-rich regions, while MCR decomposed depth profiles and 3D images into hydroxide, oxide, and metallic layers with nanometer resolution. A unique secondary-ion fragment, NiO 3 H 3 − (m/z 108.94), emerged as a marker of hydroxide-rich environments and correlated with hydrogen evolution reaction (HER) activity across a series of Ni electrodes. Complementary density functional theory (DFT) calculations revealed that Ni(OH) 2 clusters adjacent to metallic Ni offer the most favorable water dissociation energetics, establishing the structural origin of the marker. While illustrated here for Ni-based HER, this workflow provides a broadly applicable framework to isolate and rank near-surface patterns that govern catalytic activity, thereby extending ToF-SIMS from a qualitative probe to a predictive tool for active site identification.

HER active sites↗

DOE OSTI2026

Improving ICARUS track reconstruction algorithms

The ICARUS experiment is part of the Short-Baseline Neutrino program at Fermilab. Its primary objective is to explore the possible existence of sterile neutrinos in the O(1 eV) mass range and to clarify the anomalies observed in the Liquid Scintillator Neutrino Detector and MiniBooNE experiments. The ICARUS-T600 detector is a Liquid Argon Time Projection Chamber, capable of producing high-resolution 3D images and precise calorimetric measurements of ionizing particles. This technology allows for a detailed study of neutrino interactions across a broad energy range, from a few keV to several hundred GeV. The track reconstruction is achieved through a software framework that applies a series of pattern recognition algorithms, transforming raw detector signals into fully reconstructed event topologies. This process involves identifying interaction vertices, particle tracks, and electromagnetic showers within the TPC. However, in certain cases, these algorithms may mistakenly break a single particle track into several shorter segments, interpreting each as a distinct particle. Since track length is used to estimate the particle's energy, such fragmentation can result in an energy underestimation of several hundred MeV. Furthermore, when a track is split into multiple segments, the particle identification (which relies on analyzing the energy loss as a function of the residual range) may fail, potentially leading to the loss of the entire event. To mitigate this problem, we have developed a dedicated algorithm designed to identify and reconnect (“stitch”) the tracks that were erroneously divided into multiple segments.

Ricci, Alessandro Maria [Pisa U.; INFN, Pisa] (ORC↗

NASA NTRS1989

Determination of the area and mass distribution of orbital debris fragments

A technique is described to estimate the area-to-mass ratio of debris fragments using orbital fragments obtained by radar. The area-to-mass ratio of about 2600 fragments arising from the breakup of 24 artificial satellites was determined; an analysis of the data on about 200 objects with known mass, size, and shape has been made, and a calibration of the observed radar cross-section (RCS) to the effective area of these objects has provided a method to estimate the effective area of debris fragments. From the knowledge of the effective area and the estimated area-to-mass ratio, the mass and area distribution of each of the known breakup has been obtained. As a function of time, the orbital elements can be used to invert any propagation algorithm to yield the area-to-mass ratio of an orbiting object.

Badhwar, Gautam D.↗