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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Rapid grain refinement and compositional homogenization in a cast binary Cu50Ni alloy achieved by friction stir processing

Friction stir processing (FSP) has been increasingly adopted for joining and processing materials in automotive, aerospace and industrial construction. During FSP a dynamic competition between high-speed shear deformation and deformation-induced heating brings about a complex competition between multiple dynamic microstructural evolution mechanisms making it difficult to predict the microstructural evolution pathway. Hence, improved understanding of microstructural evolution mechanisms during FSP can be beneficial for continued growth in the adoption of FSP for demanding applications of future. Towards this goal, this study uses a model binary Cu – 50 at.% Ni alloy to clarify the effect of single and double pass FSP on the microstructural evolution of a coarse grained and compositionally heterogeneous cast microstructure. High energy synchrotron X-ray diffraction, electron backscatter diffraction, and nanoindentation are used to clarify the microstructural evolution due to FSP. The process of compositional homogenization of as-cast segregations is studied by energy dispersive spectroscopy and atom probe tomography. Our results show that a single fast FSP pass at 30 mm.s -1 produces a 100 µm deep layer of submicrometric and hall-petch hardened CuNi grains. The initial cast compositional heterogeneities in a micrometric scale is rapidly transformed to nano-sized domains, mainly confined at grain boundaries. Double pass FSP increases the penetration depth of the processed layer and leads to a 2.9 times grain growth relative to single pass FSP. Grain fragmentation, discontinuous dynamic recrystallization, grain growth, and twinning mechanisms are discussed. In conclusion, these results highlight the value of FSP for ultrafast grain refinement and compositional homogenization of cast alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Influence of the Temperature of Straining in a Bridgman Chamber on Peculiarities of the Defect Structure Formation in Commercial-Grade Titanium

Transmission electron microscopy data showed evidence of the formation of structural regions corresponding to deformation (dislocated) fragments and dynamically recrystallized grains in α-phase titanium upon torsion at high hydrostatic pressure at room and cryogenic temperatures. It is shown that the previously proposed “two-phase mixture” model is applicable to description of these defect structures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

FORMATION AND PLASMA CIRCULATION OF SOLAR PROMINENCES

Solar prominences are long-lived cool and dense plasma curtains in the hot and rarefied outer solar atmosphere or corona. The physical mechanism responsible for their formation and especially for their internal plasma circulation has been uncertain for decades. The observed ubiquitous downflows in quiescent prominences are difficult to interpret because plasma with high conductivity seems to move across horizontal magnetic field lines. Here we present three-dimensional numerical simulations of prominence formation and evolution in an elongated magnetic flux rope as a result of in situ plasma condensations fueled by continuous plasma evaporation from the solar chromosphere. The prominence is born and maintained in a fragmented, highly dynamic state with continuous reappearance of multiple blobs and thread structures that move mainly downward, dragging along mass-loaded field lines. The circulation of prominence plasma is characterized by the dynamic balance between the drainage of prominence plasma back to the chromosphere and the formation of prominence plasma via continuous condensation. Plasma evaporates from the chromosphere, condenses into the prominence in the corona, and drains back to the chromosphere, establishing a stable chromosphere–corona plasma cycle. Synthetic images of the modeled prominence with the Solar Dynamics Observatory Atmospheric Imaging Assembly closely resemble actual observations, with many dynamical threads underlying an elliptical coronal cavity.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2010

The Impact of a Large Object on Jupiter in 2009 July

On 2009 July 19, we observed a single, large impact on Jupiter at a planetocentric latitude of 55 S. This and the Shoemaker-Levy 9 (SL9) impacts on Jupiter in 1994 are the only planetary-scale impacts ever observed. The 2009 impact had an entry trajectory in the opposite direction and with a Tower incidence angle than that of SL9. Comparison of the initial aerosol cloud debris properties, spanning 4800 km east west and 2500 km north south, with those produced by the SL9 fragments and dynamical calculations of pre-impact orbit indicates that the impactor was most probably an icy body with a size of 0.5-1 km. The collision rate of events of this magnitude may be five to ten times more frequent than previously thought. The search for unpredicted impacts, such as the current one, could be best performed in 890 nm and K (2.03--2.36 micrometer) filters in strong gaseous absorption, where the high-altitude aerosols are more reflective than Jupiter's primary clouds.

Sanchez-Lavega, A.↗
DOE OSTI2021

Spatial Graph Attention and Curiosity-driven Policy for Antiviral Drug Discovery

We developed Distilled Graph Attention Policy Networks (DGAPNs), a curiosity-driven reinforcement learning model to generate novel graph-structured chemical representations that optimize user-defined objectives by efficiently navigating a physically constrained domain. Here, the framework is examined on the task of generating molecules that are designed to bind, noncovalently, to functional sites of SARS-CoV-2 proteins. We present a spatial Graph Attention Network (sGAT) that leverages self-attention over both node and edge attributes as well as encoding spatial structure -- this capability is of considerable interest in areas such as molecular and synthetic biology and drug discovery. An attentional policy network is then introduced to learn decision rules for a dynamic, fragment-based chemical environment, and state-of-the-art policy gradient techniques are employed to train the network with enhanced stability. Exploration is efficiently encouraged by incorporating innovation reward bonuses learned and proposed by random network distillation. In experiments, our framework achieved outstanding results compared to state-of-the-art algorithms, while increasing the diversity of proposed molecules and reducing the complexity of paths to chemical synthesis.

Wu, Yulun↗
DOE OSTI2022

Spatial Graph Attention and Curiosity-driven Policy for Antiviral Drug Discovery

We developed Distilled Graph Attention Policy Network (DGAPN), a reinforcement learning model to generate novel graph-structured chemical representations that optimize user-defined objectives by efficiently navigating a physically constrained domain. The framework is examined on the task of generating molecules that are designed to bind, noncovalently, to functional sites of SARS-CoV-2 proteins. We present a spatial Graph Attention (sGAT) mechanism that leverages self-attention over both node and edge attributes as well as encoding the spatial structure --- this capability is of considerable interest in synthetic biology and drug discovery. An attentional policy network is introduced to learn the decision rules for a dynamic, fragment-based chemical environment, and state-of-the-art policy gradient techniques are employed to train the network with stability. Exploration is driven by the stochasticity of the action space design and the innovation reward bonuses learned and proposed by random network distillation. In experiments, our framework achieved outstanding results compared to state-of-the-art algorithms, while reducing the complexity of paths to chemical synthesis.

Wu, Yulun↗
DOE OSTI2022

Spatial Graph Attention and Curiosity-driven Policy for Antiviral Drug Discovery

We developed Distilled Graph Attention Policy Networks (DGAPNs), a curiosity-driven reinforcement learning model to generate novel graph-structured chemical representations that optimize user-defined objectives by efficiently navigating a physically constrained domain. The framework is examined on the task of generating molecules that are designed to bind, noncovalently, to functional sites of SARS-CoV-2 proteins. We present a spatial Graph Attention Network (sGAT) that leverages self-attention over both node and edge attributes as well as encoding spatial structure -- this capability is of considerable interest in areas such as molecular and synthetic biology and drug discovery. An attentional policy network is then introduced to learn decision rules for a dynamic, fragment-based chemical environment, and state-of-the-art policy gradient techniques are employed to train the network with enhanced stability. Exploration is efficiently encouraged by incorporating innovation reward bonuses learned and proposed by random network distillation. In experiments, our framework achieved outstanding results compared to state-of-the-art algorithms, while increasing the diversity of proposed molecules and reducing the complexity of paths to chemical synthesis.

Wu, Yulun↗
DOE OSTI2022

SPATIAL GRAPH ATTENTION AND CURIOSITY-DRIVEN POLICY FOR ANTIVIRAL DRUG DISCOVERY

We developed Distilled Graph Attention Policy Network (DGAPN), a reinforcement learning model to generate novel graph-structured chemical representations that optimize user-defined objectives by efficiently navigating a physically constrained domain. The framework is examined on the task of generating molecules that are designed to bind, noncovalently, to functional sites of SARS-CoV-2 proteins. We present a spatial Graph Attention (sGAT) mechanism that leverages self-attention over both node and edge attributes as well as encoding the spatial structure - this capability is of considerable interest in synthetic biology and drug discovery. An attentional policy network is introduced to learn the decision rules for a dynamic, fragment-based chemical environment, and state-of-the-art policy gradient techniques are employed to train the network with stability. Exploration is driven by the stochasticity of the action space design and the innovation reward bonuses learned and proposed by random network distillation. In experiments, our framework achieved outstanding results compared to state-of-the-art algorithms, while reducing the complexity of paths to chemical synthesis.

Wu, Y↗
NASA NTRS2011

Hypervelocity Impact Test Fragment Modeling: Modifications to the Fragment Rotation Analysis and Lightcurve Code

Hypervelocity impact tests on test satellites are performed by members of the orbital debris scientific community in order to understand and typify the on-orbit collision breakup process. By analysis of these test satellite fragments, the fragment size and mass distributions are derived and incorporated into various orbital debris models. These same fragments are currently being put to new use using emerging technologies. Digital models of these fragments are created using a laser scanner. A group of computer programs referred to as the Fragment Rotation Analysis and Lightcurve code uses these digital representations in a multitude of ways that describe, measure, and model on-orbit fragments and fragment behavior. The Dynamic Rotation subroutine generates all of the possible reflected intensities from a scanned fragment as if it were observed to rotate dynamically while in orbit about the Earth. This calls an additional subroutine that graphically displays the intensities and the resulting frequency of those intensities as a range of solar phase angles in a Probability Density Function plot. This document reports the additions and modifications to the subset of the Fragment Rotation Analysis and Lightcurve concerned with the Dynamic Rotation and Probability Density Function plotting subroutines.

Gouge, Michael F.↗
DOE OSTI2016

The fragmentation and stability of hierarchical structure in Serpens South

Filamentary structures are ubiquitous in molecular clouds, and have been recently argued to play an important role in regulating the size and mass of embedded clumps through fragmentation and mass accretion. Here, we reveal the dynamical state and fragmentation of filamentary molecular gas associated with the Serpens South protocluster through analysis of wide (∼4 pc×4 pc) observations of NH{sub 3} (1, 1) and (2, 2) inversion transitions with the Green Bank Telescope. Detailed modeling of the NH{sub 3} lines reveals that the kinematics of the cluster and surrounding filaments are complex. We identify hierarchical structure using a dendrogram analysis of the NH{sub 3} emission. The distance between neighbor structures that are embedded within the same parent structure is generally greater than expected from a spherical Jeans analysis, and is in better agreement with cylindrical fragmentation models. The NH{sub 3} line width-size relation is flat, and average gas motions are sub- or trans-sonic over all physical scales observed. Subsonic regions extend far beyond the typical 0.1 pc scale previously identified in star-forming cores. As a result, we find a strong trend of decreasing virial parameter with increasing structure mass in Serpens South. Extremely low virial parameters on the largest scales probed by our data suggest that the previously observed, ordered magnetic field is insufficient to support the region against collapse, in agreement with large radial infall motions previously measured toward some of the filaments. A more complex magnetic field configuration in the dense gas, however, may be able to support the filaments.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

The Importance of Three-Body Interactions in Molecular Dynamics Simulations of Water with the Fragment Molecular Orbital Method

The analytic first derivative with respect to nuclear coordinates is formulated and implemented in the framework of the three-body fragment molecular orbital (FMO) method. The gradient has been derived and implemented for restricted Hartree-Fock, second-order Møller-Plesset perturbation, and density functional theories. The importance of the three-body fully analytic gradient is illustrated through the failure of the two-body FMO method during molecular dynamics simulations of a small water cluster. The parallel implementation of the fragment molecular orbital method, its parallel efficiency, and its scalability on the Blue Gene/Q architecture up to 262,144 CPU cores, are also discussed.

Pruitt, Spencer R.↗
DOE OSTI2023

Efficiency of charge transfer in changing the dissociation dynamics of OD + transients formed after the photo-fragmentation of D 2 O

Here, we present an investigation of the relaxation dynamics of deuterated water molecules after direct photo-double ionization at 61 eV. We focus on the very rare D + + O + + D reaction channel in which the sequential fragmentation mechanisms were found to dominate the dynamics. Aided by theory, the state-selective formation and breakup of the transient OD + (a 1 Δ, b 1 Σ + ) is traced, and the most likely dissociation path—OD + : a 1 Δ or b 1 Σ + → A 3 Π → X 3 Σ – → B 3 Σ – —involving a combination of spin–orbit and non-adiabatic charge transfer transitions is determined. The multi-step transition probability of this complex transition sequence in the intermediate fragment ion is directly evaluated as a function of the energy of the transient OD + above its lowest dissociation limit from the measured ratio of the D + + O + + D and competing D + + D + + O sequential fragmentation channels, which are measured simultaneously. Our coupled-channel time-dependent dynamics calculations reproduce the general trends of these multi-state relative transition rates toward the three-body fragmentation channels.

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

Collins-type fragmentation energy correlator in semi-inclusive deep inelastic lepton-hadron scattering

We initiate a systematic study of fragmentation energy correlators (FECs), which generalize traditional fragmentation functions and encode non-perturbative information about transverse dynamics in parton fragmentation processes. We define boost-invariant, non-perturbative FECs and derive a corresponding collinear factorization formula. A spin decomposition of the FECs is carried out, analogous to that of transverse-momentum-dependent fragmentation functions. In this work we focus particularly on the Collins-type quark FEC, which is sensitive to chiral symmetry breaking and characterizes the azimuthal asymmetry in the fragmentation of a transversely polarized quark. We perform a next-to-leading-order calculation of the corresponding hard coefficient in semi-inclusive deep-inelastic scattering for the quark non-singlet component, thereby validating the consistency of our theoretical framework.

Deep Inelastic Scattering or Small-x Physics↗
DOE OSTI2022

On the role of dynamic electron correlation in non-orthogonal configuration interaction with fragments

Two different approaches have been implemented to include the effect of dynamic electron correlation in the Non-Orthogonal Configuration Interaction for Fragments (NOCI-F) method. The first is based on shifting the diagonal matrix elements of the NOCI matrix, while the second incorporates the dynamic correlation explicitly in the fragment wave functions used to construct the many-electron basis functions of the NOCI. The two approaches are illustrated for the calculation of the electronic coupling relevant in singlet fission and the coupling of spin moments in organic radicals. Comparison of the calculated diabatic couplings, the NOCI energies and wave functions shows that dynamic electron correlation is not only efficiently but also effectively incorporated by the shifting approach and can largely affect the coupling between electronic states. Additionally, it brings the NOCI coupling of the spin moments in close agreement with benchmark calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1975

Physical and dynamical studies of meteors. Meteor-fragmentation and stream-distribution studies

Population parameters of 275 streams including 20 additional streams in the synoptic-year sample were found by a computer technique. Some 16 percent of the sample is in these streams. Four meteor streams that have close orbital resemblance to Adonis cannot be positively identified as meteors ejected by Adonis within the last 12000 years. Ceplecha's discrete levels of meteor height are not evident in radar meteors. The spread of meteoroid fragments along their common trajectory was computed for most of the observed radar meteors. There is an unexpected relationship between spread and velocity that perhaps conceals relationships between fragmentation and orbits; a theoretical treatment will be necessary to resolve these relationships. Revised unbiased statistics of synoptic-year orbits are presented, together with parallel statistics for the 1961 to 1965 radar meteor orbits.

Sekanina, Z.↗
DOE OSTI2021

MS2Planner: improved fragmentation spectra coverage in untargeted mass spectrometry by iterative optimized data acquisition

Motivation: Untargeted mass spectrometry experiments enable the profiling of metabolites in complex biological samples. The collected fragmentation spectra are the metabolite’s fingerprints that are used for molecule identification and discovery. Two main mass spectrometry strategies exist for the collection of fragmentation spectra: data-dependent acquisition (DDA) and data-independent acquisition (DIA). In the DIA strategy, all the metabolites ions in predefined mass-to-charge ratio ranges are co-isolated and co-fragmented, resulting in multiplexed fragmentation spectra that are challenging to annotate. In contrast, in the DDA strategy, fragmentation spectra are dynamically and specifically collected for the most abundant ions observed, causing redundancy and sub-optimal fragmentation spectra collection. Yet, DDA results in less multiplexed fragmentation spectra that can be readily annotated. Results: We introduce the MS2Planner workflow, an Iterative Optimized Data Acquisition strategy that optimizes the number of high-quality fragmentation spectra over multiple experimental acquisitions using topological sorting. Our results showed that MS2Planner increases the annotation rate by 38.6% and is 62.5% more sensitive and 9.4% more specific compared to DDA. Availability and implementation MS2Planner code is available at https://github.com/mohimanilab/MS2Planner. The generation of the inclusion list from MS2Planner was performed with python scripts available at https://github.com/lfnothias/IODA_MS.

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

Realtime dynamics of hyperon spin correlations from string fragmentation in a deformed four-flavor Schwinger model

Self-polarizing weak decays of Λ -hyperons provide unique insight into the role of entanglement in the fragmentation of QCD strings through measurements of the spin correlations of Λ Λ ¯ pairs produced in collider experiments. The simplest quantum field theory representing the underlying parton dynamics is the four-flavor massive Schwinger model plus an effective spin-flip term, where the flavors are mapped to light (up or down) and heavy (strange) quarks and their spins. This construction provides a novel way to explore hyperon spin correlations in 1 + 1 dimensions. We investigate the evolution of these correlations for different string configurations that are sensitive to the rich structure of the model Hamiltonian. Published by the American Physical Society 2024

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1980

Fragmentation of rotating protostellar clouds

With a three-dimensional hydrodynamic computer code, the behavior of rotating, isothermal gas clouds as they collapse from Jeans unstable configurations is examined in order to determine whether they are susceptible to fragmentation during the initial dynamic collapse phase of evolution. It is found that a gas cloud will not fragment unless (1) it begins collapsing from a radius much smaller than the Jeans radius (i.e., the cloud initially encloses many Jeans masses) and (2) irregularities in the cloud's initial structure (specifically, density inhomogeneities) enclose more than one Jeans mass of material. Instead of fragmenting, most of the models collapse to a ring configuration. The rings appear to be less susceptible to fragmentation from arbitrary perturbations in their structure than has previously been indicated in other work. Because the models, which include the effects of gas pressure, do not readily fragment during a phase of dynamic collapse, it is suggested that gas clouds in the galactic disk undergo fragmentation only during quasi-equilibrium phases of their evolution.

Tohline, J. E.↗