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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 1,405 records · Page 78
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Concerted Electron-Ion Transport by Polyacrylonitrile Elucidated with Reactive Deep Learning Potentials

Charge transport in polymers, such as polyacrylonitrile (PAN), is crucial for electronics and energy storage. For instance, PAN can transport cations e.g., Li + , by facilitating dynamic cation-nitrile coordination in batteries. However, little is known regarding the underlying role of complex reactive polymer configurations. Herein, we develop a deep-learning potential, trained on ab initio energies and forces of nonequilibrium reactive PAN configurations, to unravel the kinetics of PAN cyclization initiated by a nucleophile (OH – dissociated from LiOH) attacking the terminal nitrile carbon. We find, based on the reaction free-energetics, rates, and charge analysis, that the nucleophile attack producing the first ring is the rate-limiting step, which subsequently triggers Li + -coupled electron transfer along the PAN backbone, causing ∼10 4 times faster sequential ring-formation of the remaining nitriles. PAN’s extended configurations, where dipolar and H-bonding interactions are minimal, enable such rapid kinetics. By validating our computational findings with IR and NMR experiments, we establish a pathway for designing reactive polymers with enhanced charge transport for energy applications.

Chahal-Crockett, Rajni [Oak Ridge National Laborat↗
DOE OSTI2015

Azasugar inhibitors as pharmacological chaperones for Krabbe disease

Krabbe disease is a devastating neurodegenerative disorder characterized by rapid demyelination of nerve fibers. This disease is caused by defects in the lysosomal enzyme β-galactocerebrosidase (GALC), which hydrolyzes the terminal galactose from glycosphingolipids. These lipids are essential components of eukaryotic cell membranes: substrates of GALC include galactocerebroside, the primary lipid component of myelin, and psychosine, a cytotoxic metabolite. Mutations of GALC that cause misfolding of the protein may be responsive to pharmacological chaperone therapy (PCT), whereby small molecules are used to stabilize these mutant proteins, thus correcting trafficking defects and increasing residual catabolic activity in cells. Here we describe a new approach for the synthesis of galacto -configured azasugars and the characterization of their interaction with GALC using biophysical, biochemical and crystallographic methods. We identify that the global stabilization of GALC conferred by azasugar derivatives, measured by fluorescence-based thermal shift assays, is directly related to their binding affinity, measured by enzyme inhibition. X-ray crystal structures of these molecules bound in the GALC active site reveal which residues participate in stabilizing interactions, show how potency is achieved and illustrate the penalties of aza/iminosugar ring distortion. The structure–activity relationships described here identify the key physical properties required of pharmacological chaperones for Krabbe disease and highlight the potential of azasugars as stabilizing agents for future enzyme replacement therapies. This work lays the foundation for new drug-based treatments of Krabbe disease.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2017

Time-Domain Modeling of RF Antennas and Plasma-Surface Interactions

Recent advances in finite-difference time-domain (FDTD) modeling techniques allow plasma-surface interactions such as sheath formation and sputtering to be modeled concurrently with the physics of antenna near- and far-field behavior and ICRF power flow. Although typical sheath length scales (micrometers) are much smaller than the wavelengths of fast (tens of cm) and slow (millimeter) waves excited by the antenna, sheath behavior near plasma-facing antenna components can be represented by a sub-grid kinetic sheath boundary condition, from which RF-rectified sheath potential variation over the surface is computed as a function of current flow and local plasma parameters near the wall. These local time-varying sheath potentials can then be used, in tandem with particle-in-cell (PIC) models of the edge plasma, to study sputtering effects. Particle strike energies at the wall can be computed more accurately, consistent with their passage through the known potential of the sheath, such that correspondingly increased accuracy of sputtering yields and heat/particle fluxes to antenna surfaces is obtained. The new simulation capabilities enable time-domain modeling of plasma-surface interactions and ICRF physics in realistic experimental configurations at unprecedented spatial resolution. We will present results/animations from high-performance (10k-100k core) FDTD/PIC simulations of Alcator C-Mod antenna operation.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

Octupole correlations near Te 110

The lifetime of the 2 + and 9 – , 11 – , 13 – , 15 – states in the neutron-deficient 110 Te was measured for the first time using the recoil distance Doppler shift technique. The reported value of the reduced transition probability B(E2; $0$$^{+}_{g.s}$ → 2 + ) = 4.3(8) × 10 3 e 2 fm 4 supports the systematic for even-mass Te isotopes and was interpreted in the framework of the large-scale shell model and cranked shell model calculations. The measured reduced transition probabilities in the negative-parity yrast band revealed the upward trend towards the high spins. Furthermore, the enhanced collectivity is discussed in terms of the tilted axis cranking approach and the symmetry configuration mixing method with the Gogny D1S interaction.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Coulomb excitation of 102 Ru with 12 C and 16 O

Here, the Coulomb excitation of 102 Ru was performed with beams of 12 C and 16 O ions. The beam particles scattered at forward angles were momentum analyzed with a magnetic spectrograph. The resolution achieved enabled the populations of the $2^{+}_{1}$ state, the unresolved $2^{+}_{2}$/ $4^{+}_{1}$, and $2^{+}_{4}$/$3^{-}_{1}$, doublets of states, and the $3^{-}_{2}$ state to be determined as a function of the scattering angle. These populations are compared with gosia calculations, yielding B(E2; $2^{+}_{1}$→$0^{+}_{1}$) = 41.5 ± 2.3 W.u., B(E2; $2^{+}_{2}$→$0^{+}_{1}$) = 1.75 ± 0.11 W.u., B(E3; $3^{-}_{1}$→$0^{+}_{1}$) = 31.5 ± 3.5 W.u., and B(E3; $3^{-}_{2}$→$0^{+}_{1}$) = 6.8 ± 0.5 W.u. The B(E3; $3^{-}_{1}$→$0^{+}_{1}$) value is significantly larger than previously measured. The weakly populated $2^{+}_{3}$ state, presumed to be a member of the band built on the $0^{+}_{2}$ state, was observed clearly for a single angle only, and a fit to its population results in B(E2; $2^{+}_{3}$→$0^{+}_{1}$) = 0.053 ± 0.011 W.u. Using the known γ -ray branching ratios for the $2^{+}_{3}$ level, the B(E2; $2^{+}_{3}$→$0^{+}_{2}$) value is calculated to be 18 ± 4 W.u., substantially less than the B(E2; $2^{+}_{1}$→$0^{+}_{1}$) . This suggests that the deformation of the $0^{+}_{2}$ state is lower than that of the $0^{+}_{1}$ state. The results are compared with beyond-mean-field calculations with the Gogny-D1S interaction using the symmetry-conserving configuration-mixing method.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Predicting Thermochemical Equilibria with Interacting Defects: Sr 1 − x Ce x Mn O 3 − δ Alloys for Water Splitting

Solar thermochemical hydrogen is one of the few potential routes towards direct fuel production from renewable energy sources, but the thermodynamic boundary conditions for efficient and economic energy conversion are challenging. Success or failure of a given oxide working material depends on the subtle balance between enthalpy and entropy contributions in the redox processes. Developing a mechanistic understanding of the behavior of materials on the basis of atomistic models and first-principles calculations is an important part of advancing the technology. One challenge is to quantitatively predict thermochemical equilibria at high concentrations when the redox-active defects start to interact with each other, thereby impeding the formation of additional defects. This problem is of more general importance to applications that rely on high levels of off-stoichiometry or doping, including, for example, batteries, thermoelectrics, and ceramic fuel cells. To account for such repulsive defect interactions, we introduce a statistical mechanics approach, defining an expression for the free energy of defect interaction based on limited sampling of defect configurations in density functional theory supercell calculations. The parameterization of this energy contribution as a function of defect concentration and temperature allows on-the-fly simulation of thermochemical equilibria. The approach consistently incorporates finite temperature effects by including the leading contributions to the temperature-dependent free energy for the case at hand, i.e., the ideal gas and configurational enthalpies and entropies. We demonstrate the capability and utility of the approach by simulating the water splitting redox processes for Sr 1 − x Ce x Mn O 3 − δ alloys. Published by the American Physical Society 2024

08 HYDROGEN↗
DOE OSTI2020

Indira: intent-based networking and rendering for networks (Indira) v1

Intelligent Network Deployment Intent Renderer Application an interactive network assistant that will help us configure a data path between two scientific end-point groups (EPGs) to optimize the transfer of elephant data flows. This tool is able to talk to scientists gather network requirements and then convert to network programming code and automate the end-to-end provisioning.

Pouyoul, Eric↗
DOE OSTI2022

Contributing to Sunny open source code

The Sunny package is an existing open source software to support the simulation of magnetic spin systems. It is available online under the MIT license here: https://github.com/SunnySuite/Sunny.jl The package aims to include the following features: - Analysis for symmetry-allowed interactions - Monte Carlo algorithms for simulating equilibrium configurations. - Schemes for integrating spin dynamics. - Inference of model Hamiltonians - Support for generalized SU(N) spins - Tools for interpreting experimental data, such as diffraction data, magnetization curves, and heat capacity data

Barros, Kipton↗
DOE OSTI2025

Datacenter Explorer

An Unreal Engine plugin for visualizing and interacting with hierarchical datacenter infrastructure through JSON configurations.

Greenwood, Scott↗
DOE OSTI2020

A Novel Approach for the Intranuclear Cascade [Poster]

Traditional Intranuclear Cascades assume point like interactions $\rightarrow$ neglects interaction range; Propose new algorithm using: Nuclear configurations, Model for wavefunction overlap, Compare approach to traditional Mean Free; Path Algorithm in: pC cross-sections, Nuclear transparency

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Preconceptual Design of Irradiated Fuel Salt Management System

The National Reactor Innovation Center was established by the U.S. Department of Energy to accelerate the demonstration and deployment of advanced nuclear reactors. To meet this mission, the National Reactor Innovation Center has developed the Laboratory for Operations and Testing in the U.S. (LOTUS) to support the first fast-spectrum molten salt reactor demonstration. The goal of this research is to understand the system requirements that may be applied to a molten salt reactor experiment in the LOTUS test bed and to perform systems analyses and preconceptual development of a storage container for the management of the irradiated molten salt fuel. This study proposes a set of irradiated fuel salt management processes for the molten salt reactor, from defueling to storage or disposal. For that, the historic Molten Salt Reactor Experiment (MSRE) at Oak Ridge National Laboratory has served as a crucial source of data for a mock application. This paper proposes a potential geometry for storing irradiated fuel salt based on MSRE data and the Monte Carlo N-Particle radiation transport code. The geometry was analyzed for criticality safety under abnormal situations, such as water ingress and interaction between containers. Based on the determined configuration of the storage system, the decay heat produced from the irradiated fuel salts was calculated to provide a reasonable time scale of the dormancy period. Using the same geometry assumed above, the neutron and gamma dose rates from the irradiated fuel salt at the end of the dormancy period were estimated, which will be useful for understanding the handling and radiation protection requirements for handling the irradiated fuel salt. Lastly, a reactor in the LOTUS test bed could use chloride-based fuel as opposed to the fluoride-based fuel used in MSRE. Thus, a literature study provided data to understand the similarities and differences between the characteristics of fluoride- and chloride-based salts in terms of salt chemistry, material characteristics, postirradiation behavior, neutronics, thermal hydraulics, and heat removal. This study, together with the proposed irradiated fuel salt management processes, preliminary criticality calculations, decay heat, and dose rate estimates, provides a strong basis for future investigation into the management of irradiated fuel salts generated during molten salt reactor technology demonstrations.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2026

A Joint Search for Muon Neutrino Disappearance with the Short-Baseline Neutrino Program Using the SPINE Deep Learning-Based Reconstruction Package

We present the status of a joint search for muon neutrino disappearance in the Booster Neutrino Beam at Fermilab using the Short-Baseline Neutrino (SBN) Program's two-detector configuration, SBND and ICARUS. Charged-current interactions consistent with muon neutrinos and containing only a muon and at least one proton in the final state are reconstructed and selected using the SPINE deep learning-based particle reconstruction package. To exploit proton multiplicity information and enhance sensitivity to modeling effects, the selected sample is partitioned into exclusive channels with exactly one reconstructed proton and with more than one reconstructed proton. Comprehensive systematic uncertainties from the neutrino flux, interaction, and detector response are incorporated into the analysis, and the coverage of these systematic uncertainty models is validated using data from both detectors, including checks of near-far consistency in key kinematic and topology-sensitive observables. This analysis is intended for inclusion in SBN's first oscillation result.

Mueller, Justin [Fermilab]↗
DOE OSTI2022

Whence the Interstellar Magnetic Field Shaping the Heliosphere?

Measurements of starlight polarized by aligned interstellar dust grains are used to probe the relation between the orientation of the ambient interstellar magnetic field (ISMF) and the ISMF traced by the ribbons of energetic neutral atoms discovered by the Interstellar Boundary Explorer spacecraft. We utilize polarization data, many acquired specifically for this study, to trace the configuration of the ISMF within 40 pc. A statistical analysis yields a best-fit ISMF orientation, B magpol , aligned with Galactic coordinates ℓ = 42°, b = 49°. Further analysis shows the ISMF is more orderly for "downfield" stars located over 90° from Bmagpol. The data subset of downfield stars yields an orientation for the nearby ISMF at ecliptic coordinates λ, β ≈ 219° ± 15°, 43° ± 9° (Galactic coordinates l, b ≈ 40°, 56°, ±17°). This best-fit ISMF orientation from polarization data is close to the field direction obtained from ribbon models. This agreement suggests that the ISMF shaping the heliosphere belongs to an extended ordered magnetic field. Extended filamentary structures are found throughout the sky. A previously discovered filament traversing the heliosphere nose region, "Filament A," extends over 300° of the sky, and crosses the upwind direction of interstellar dust flowing into the heliosphere. Filament A overlaps the locations of the Voyager kilohertz emissions, three quasar intraday variables, cosmic microwave background (CMB) components, and the inflow direction of interstellar grains sampled by Ulysses and Galileo. These features are likely located in the upstream outer heliosheath where ISMF drapes over the heliosphere, suggesting Filament A coincides with a dusty magnetized plasma. A filament 55° long is aligned with a possible shock interface between local interstellar clouds. A dark spot in the CMB is seen within 5° of the filament and within 10° of the downfield ISMF direction. Two large magnetic arcs are centered on the directions of the heliotail. The overlap between CMB components and the aligned dust grains forming Filament A indicates the configuration of dust entrained in the ISMF interacting with the heliosphere provides a measurable foreground to the CMB.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1975

Improvements to the SADSAM computer program for aeroelasticity analysis

A computer program for calculating the elastic element forces and strain energy distribution for normal mode shapes is presented. The subjects discussed are: (1) revised aerodynamic force representation, (2) flap aerodynamics, (3) chordwise motions and aerodynamic forces, (4) wing-tail interaction, and (5) gust analysis. An aircraft configuration used in sample gust analysis is included.

Schwendler, R. G.↗
NASA NTRS1975

Centaur Standard Shroud (CSS) static ultimate load structural tests

A series of tests were conducted on the jettisonable metallic shroud used on the Titan/Centaur launch vehicle to verify its structural capabilities and to evaluate its structural interaction with the Centaur stage. A flight configured shroud and the interfacing Titan/Centaur structural assemblies were subjected to tests consisting of combinations of applied axial and shear loads to design ultimate values, including a set of tests on thermal conditions and two dynamic response tests to verify the analytical stiffness model. The strength capabilities were demonstrated at ultimate (125 percent of design limit) loads. It was also verified that the spring rate of the flight configured shroud-to-Centaur forward structural deflections of the specimen became nonlinear, as expected, above limit load values. This test series qualification program verified that the Titan/Centaur shroud and the Centaur and Titan interface components are qualified structurally at design ultimate loads.

Source record↗
NASA NTRS1986

SIRTF fine guidance sensor analysis - Focal plane configuration issues

The interrelationship of the issues of sensitivity, image centroiding precision, and field-of-view, and how they interact with the SIRTF pointing requirement to determine a fine guidance sensor focal plane configuration, are examined. While the examples are specifically oriented toward SIRTF, this approach is general and can be applied to other CCD-based star sensor systems.

Stier, Mark T.↗