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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 991 records · Page 55
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Recombination smooths the time-signal disrupted by latency in within-host HIV phylogenies

Within-host HIV evolution involves several features that may disrupt standard phylogenetic reconstruction. One important feature is re-activation of latently integrated provirus, which has the potential to disrupt the temporal signal, leading to variation in the branch lengths and apparent evolutionary rates in a tree. Yet, real within-host HIV phylogenies tend to show clear, ladder-like trees structured by the time of sampling. Another important feature is recombination, which violates the fundamental assumption that evolutionary history can be represented by a single bifurcating tree. Thus, recombination complicates the within-host HIV dynamic by mixing genomes and creating evolutionary loop structures that cannot be represented in bifurcating trees. In this paper, we develop a coalescent-based simulator of within-host HIV evolution that includes latency, recombination, and effective population size dynamics that allows us to study the relationship between the true, complex genealogy of within-host HIV evolution, encoded as an Ancestral Recombination Graph (ARG), and the observed phylogenetic tree. To compare our ARG results to the familiar phylogeny format, we calculate the expected bifurcating tree after decomposing the ARG into all unique site trees, their combined distance matrix, and the overall corresponding bifurcating tree. While latency and recombination separately disrupt the phylogenetic signal, remarkably, we find that recombination recovers the temporal signal of within-host HIV evolution caused by latency by mixing fragments of old, latent genomes into the contemporary population. In effect, recombination averages over extant heterogeneity, whether it stems from mixed time-signals or population bottlenecks. Further, we establish that the signals of latency and recombination can be observed in phylogenetic trees despite being an incorrect representation of the true evolutionary history. Using an Approximate Bayesian Computation method, we develop a set of statistical probes to tune our simulation model to nine longitudinally-sampled within-host HIV phylogenies. Because ARGs are exceedingly difficult to infer from real HIV data, our simulation system allows investigating effects of latency, recombination, and population size bottlenecks by matching decomposed ARGs to real data as observed in standard phylogenies.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Exploiting correlations in multi-coincidence Coulomb explosion patterns for differentiating molecular structures using machine learning

Coulomb explosion imaging (CEI) is a powerful technique for capturing the real-time motion of individual atoms during ultrafast photochemical reactions. CEI generates high-dimensional data with naturally embedded correlations that allow mapping the coordinated motion of nuclei in molecules. This enables reliable separation of competing reaction pathways and makes this approach uniquely suited for characterizing weak reaction channels. However, rich information contained in experimental CEI patterns remains largely underexploited due to challenges in visualizing correlations between multiple observables in multi-dimensional parameter space. Here we present a new approach to CEI of intermediate-sized polyatomic molecules, detecting up to eight ionic fragments in coincidence and leveraging machine-learning-based analysis to identify patterns and correlations in the resulting high-dimensional momentum-space data, enabling robust molecular structure identification and differentiation. Our approach provides high-dimensional background-free data encoding exceptionally rich structural information and establishes an automated, scalable framework for extracting insightful information from the data. As a demonstration, we apply this method to image and distinguish dichloroethylene isomers, showcasing its potential for broader applications in molecular imaging. Our results pave the way for channel-specific analysis of ultrafast structural dynamics in chemically relevant systems, particularly for disentangling mixed reaction pathways and detecting contributions from weak channels and minority species.

Chemical Physics (physics.chem-ph)↗
NASA NTRS1990

The Cosmic Dust Collection Facility on Space Station Freedom

The Cosmic Dust Collection Facility is an attached payload on board the Freedom Station that will serve as a long-term observatory of all dust-sized particles, typically of much less than 1 mm, either natural or man-made. Its instruments will measure the trajectories of individual hypervelocity particles and will trap the fragmented, melted or vaporized impactor residues in suitable capture media. The latter will be periodically returned to earth for detailed mineralogic and chemical characterization of these residues. The trajectory information will permit reconstruction of the astrophysical source(s) of natural dust grains, such that the compositional information may serve as proxy-analysis of primitive solar system objects among which comets and asteroids are known to be the most prolific dust sources. Trajectory information and chemical composition of man-made particles will yield clues about the most prolific anthropogenic sources. Direct measurement of the dynamic properties of all particles will contribute substantially toward an understanding of the collisional hazards to current and future space operations in LEO.

Horz, Friedrich↗
DOE OSTI2015

Near ultraviolet photochemistry of 2-bromo- and 2-iodothiophene: Revealing photoinduced ring opening in the gas phase?

Velocity map imaging methods, with a new and improved ion optics design, have been used to explore the near ultraviolet photodissociation dynamics of gas phase 2-bromo- and 2-iodothiophene molecules. In both cases, the ground (X) and spin-orbit excited (X*) (where X = Br, I) atom products formed at the longest excitation wavelengths are found to recoil with fast, anisotropic velocity distributions, consistent with prompt C–X bond fission following excitation via a transition whose dipole moment is aligned parallel to the breaking bond. Upon tuning to shorter wavelengths, this fast component fades and is progressively replaced by a slower, isotropic recoil distribution. Complementary electronic structure calculations provide a plausible explanation for this switch in fragmentation behaviour—namely, the opening of a rival C–S bond extension pathway to a region of conical intersection with the ground state potential energy surface. The resulting ground state molecules are formed with more than sufficient internal energy to sample the configuration space associated with several parent isomers and to dissociate to yield X atom products in tandem with both cyclic and ring-opened partner fragments.

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

Evaluating Fracture Behavior of Bioinspired Alumina-YSZ Composites through Static and Dynamic Mechanical Testing

Ceramic materials are known for their high hardness and strength but are limited by low toughness and sudden failure. Inspired by the microstructure of dental enamel, which features undulating rods that promote crack deflection and energy absorption, architected specimens were designed and manufactured. A bespoke ball-on-ring (BoR) testing apparatus measured the static biaxial rupture strength of these bioinspired materials. Additionally, impact testing with spherical steel projectiles assessed their behavior under dynamic conditions. Monolithic alumina specimens were compared to architected alumina reinforced with yttria-stabilized zirconia (YSZ) rods produced via direct ink write 3D printing. BoR tests revealed that monolithic alumina had a Weibull modulus of 10.53 and a characteristic strength of 372.3 MPa, while the composite specimens showed a Weibull modulus of 5.46 and a characteristic strength of 213.3 MPa. Although the composite failed at lower stresses and projectile velocities, it exhibited notable crack deflection and fracture resistance, with cracks being effectively interrupted by the rod inclusions. The composite specimens also resulted in fewer and larger fragments upon impact. Finite element simulations confirmed the effectiveness of the rod structures in enhancing fracture resistance.

Bioinspired materials↗
DOE OSTI2017

Perspective: Advanced particle imaging

This study discuss, the first ion imaging experiment demonstrating the capability of collecting an image of the photofragments from a unimolecular dissociation event and analyzing that image to obtain the three-dimensional velocity distribution of the fragments, the efficacy and breadth of application of the ion imaging technique have continued to improve and grow. With the addition of velocity mapping, ion/electron centroiding, and slice imaging techniques, the versatility and velocity resolution have been unmatched. Recent improvements in molecular beam, laser, sensor, and computer technology are allowing even more advanced particle imaging experiments, and eventually we can expect multi-mass imaging with co-variance and full coincidence capability on a single shot basis with repetition rates in the kilohertz range. This progress should further enable “complete” experiments—the holy grail of molecular dynamics—where all quantum numbers of reactants and products of a bimolecular scattering event are fully determined and even under our control.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Role of dynamical effects in the formation of T-Odd asymmetries for products of polarized-neutron-induced ternary fission of nuclei

Basic dynamical effects that accompany the cold-polarized-neutron-induced binary and ternary fission of actinide nuclei and which determine the properties of T -odd asymmetries in angular distributions of various prescission and evaporated light third particles emitted in true and delayed ternary fission are analyzed on the basis of quantum-mechanical fission theory. It is emphasized that effects associated with the conservation of axial symmetry of the fissioning system under study at all stages of its evolution from the formation of neutron resonance states of the fissile compound nucleus to the separation of its fission fragments, including the appearance of zero wriggling vibrations of the cold compound nucleus in the vicinity of its scission point, are of particular importance, the influence of quantum collective rotation of the polarized fissile system on the asymmetry of the angular distribution of both fission fragments and third particles being taken into account. It is shown that the difference in the behavior of the coefficients characterizing the T -odd asymmetries under analysis for the target nuclei being studied can be explained, upon taking into account the interference between the fission amplitudes for the neutron resonance states of fissile compound nuclei, by the difference in the contributions of even and odd components of the amplitudes of angular distributions of third particles to the coefficients in question.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRSDate not supplied

Asteroid (142) Polana at 3 µm and its Connection to Primitive Near-Earth Asteroids

Impacts between asteroid-sized objects have dominated the solar system's history and played a significant role in forming asteroid families. The New Polana family is a low-inclination and the most prominent low-albedo family within the inner Main Belt between the v6 secular resonance at ~2.0 AU and the 3:1 mean-motion resonance with Jupiter at ~2.5 AU [1]. This family formed over 2000 Myr ago and is parented by the B-type asteroid (142) Polana [1]. [2] and [3] found that primitive near-Earth asteroids (NEAs), including Hayabusa2’s asteroid target (162173) Ryugu and OSIRIS-REx’s asteroid target (101955) Bennu, are likely disrupted fragments that originated during the formation of the New Polana family. Other possible sources of primitive NEAs in the inner Main Belt include the Clarissa, Erigone, Polana, and Sulamitis, families and the collisionally evolved background asteroids outside these families [2, 4]. The age of the solar system is longer than the collisional lifetime of asteroid Bennu [5], a rubble pile asteroid with a mean diameter of 490.06 ± 0.16 m [6] and a spinning top-like shape [7]. Asteroid 142 Polana, the largest remnant of the New Polana family [1], has been spectrally (~0.5-2.5 µm) and dynamically linked to asteroid Bennu [e.g., 2]. Bennu’s spectra were measured over the wavelength range from 0.4 to 4.3 µm with OSIRIS-REx Visible and InfraRed Spectrometer (OVIRS) [8]. Here, we investigate the compositional linkage of asteroids Polana and Bennu using 3-µm Polana spectra measured at the Infrared Telescope Facility (IRTF)

Driss Takir↗
DOE OSTI2024

Accumulation of Large Ion Populations with High Ion Densities and Effects Due to Space Charge in Traveling Wave-Based Structures for Lossless Ion Manipulations (SLIM) IMS-MS

The accumulation of very large ion populations in traveling wave (TW)-based Structures for Lossless ion Manipulations (SLIM) has been studied to better understand aspects of ‘in-SLIM’ ion accumulation, and particularly its use in conjunction with ion mobility spectrometry (IMS). A linear SLIM ion path was implemented that had a ‘gate’ for blocking and accumulating ions for arbitrary time periods. Removing the gate potential caused ions to exit and the spatial distributions of accumulated ions were examined. The ion populations for a set of peptides were observed to increase with increased accumulation times until space change effects became significant, after which the peptide precursor ion populations decreased due to growing space charge-related ion activation, reactions, and losses. Ions closest to the gate were preferentially activated, and increasingly so with added storage times, TW amplitude, and the size of the total ion population. For analytical applications, we found that relatively weak TWs in the accumulation/storage region should be utilized to prevent or minimize ion losses and/or ion heating effects that can also lead to fragmentation. Our results further indicate that an accumulation region close to the SLIM entrance is advantageous for both speeding accumulation, minimizing ion heating, and avoiding ion population profiles that result in IMS peak tailing. Importantly, space charge-driven separations were observed for large populations of accumulated species and attributed to the opposing effects of space charge and the TW. In these separations, ion species form distributions or peaks, sometimes moving against the TW, and ordered in the SLIM based on their mobilities. Such separations may offer utility for ion pre-fractionation of ions and increasing the dynamic range measurements, increasing the resolving power of IMS separations by decreasing peak widths for accumulated ion populations, and other purposes benefitting from separations of extremely large ion populations.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

Dendritic deformation modes in additive manufacturing revealed by operando x-ray diffraction

Abstract Dynamic solidification behavior during metal additive manufacturing directly influences the as-built microstructure, defects, and mechanical properties of printed parts. How the formation of these features is driven by temperature variation (e.g., thermal gradient magnitude and solidification front velocity) has been studied extensively in metal additive manufacturing, with synchrotron x-ray imaging becoming a critical tool to monitor these processes. Here, we extend these efforts to monitoring full thermomechanical deformation during solidification through the use of operando x-ray diffraction during laser melting. With operando diffraction, we analyze thermomechanical deformation modes such as torsion, bending, fragmentation, assimilation, oscillation, and interdendritic growth. Understanding such phenomena can aid the optimization of printing strategies to obtain specific microstructural features, including localized misorientations, dislocation substructure, and grain boundary character. The interpretation of operando diffraction results is supported by post-mortem electron backscatter diffraction analyses.

Dass, Adrita (ORCID:000000019100635X)↗
DOE OSTI2021

Connectivity and edge effects increase bee colonization in an experimentally fragmented landscape

Though landscape corridors increase dispersal of many animals and plants, it remains unknown whether these positive effects extend to the process of colonization and establishment of new populations in fragments. Working in experimentally fragmented landscapes, we tested how two aspects of habitat fragments altered by corridors – connectivity and edge-to-area ratio – determine patterns of colonization by a solitary, cavity-nesting bee Megachile rotundata. We found that though connectivity initially affected rates of nest-site occupation, edge-to-area ratio ultimately determined the final patterns of patch occupation and nest building, likely due to habitat selection by our focal species. Bee colonization was also higher in patches with higher abundances of their preferred food resources, flowers from the Fabaceae family. Our results show the importance of considering the effects of both connectivity and edge on population dynamics in habitat-based conservation.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1991

Numerical simulations of thermal instabilities in stratified gases. II - Exploration of the parameter space

The temporal evolution of density perturbations in an initially hydrostatic isothermal atmosphere consisting of an optically thin radiating compressible plasma is studied. Numerical techniques are used to describe the nonlinear evolution of the perturbations, and the relative equilibrium between dynamic and thermal instabilities as governed by three independent control parameters are examined, namely, the initial density contrast of the perturbation, the ratio of the local buoyancy oscillation period to the local radiative cooling time, and the ratio of the perturbation radius to the local scaleheight. Four orders of magnitude of initial density contrasts and ratios of buoyancy and cooling times, and one order of magnitude of the bubble dimensions are explored. Well-defined oscillations were found to occur in a limited parameter range, and thermal instability to occur even within secondary condensations deriving from the bubble fragmentation.

Reale, F.↗
DOE OSTI2014

Evolution and dynamics of orphan penumbrae in the solar photosphere: Analysis from multi-instrument observations

We investigate the dynamics and magnetic properties of orphan penumbrae observed in the solar photosphere to understand the formation process of such structures. We observed two orphan penumbrae in active region NOAA 11089 during a coordinated observing campaign carried out in 2010 July, involving the Hinode/Solar Optical Telescope (SOT) and Dutch Open Telescope (DOT), benefiting also from continuous observations acquired by the SDO satellite. We follow their evolution during about three days. The two structures form in different ways: one seems to break off the penumbra of a nearby sunspot, the other is formed through the emergence of new flux. Then they fragment while evolving. The SDO Helioseismic and Magnetic Imager measurements indicate the presence of strong line-of-sight motions in the regions occupied by these orphan penumbrae, lasting for several hours and decreasing with time. This is confirmed by SOT spectro-polarimetric measurements of the Fe I 630.2 nm pair. The latter also show that Stokes parameters exhibit significant asymmetries in the orphan penumbral regions, typical of an uncombed filamentary structure. The orphan penumbrae lie above polarity inversion lines, where peculiar plasma motions take place with velocities larger than ±3 km s{sup –1}. The vector magnetic field in these regions is highly inclined, with the average magnetic field strength decreasing with time. The DOT observations in the Hα line and SDO Atmospheric Imaging Assembly measurements in the He II 30.4 nm line indicate that there is no counterpart for the orphan penumbrae at midchromospheric heights or above. Our findings suggest that in at least one of the features investigated the emerging flux may be trapped in the low atmospheric layers by the overlying pre-existing fields, forming these filamentary structures.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Single-cell genomics-based analysis of virus–host interactions in marine surface bacterioplankton

Viral infections dynamically alter the composition and metabolic potential of marine microbial communities and the evolutionary trajectories of host populations with resulting feedback on biogeochemical cycles. It is quite possible that all microbial populations in the ocean are impacted by viral infections. Our knowledge of virus–host relationships, however, has been limited to a minute fraction of cultivated host groups. Here, we utilized single-cell sequencing to obtain genomic blueprints of viruses inside or attached to individual bacterial and archaeal cells captured in their native environment, circumventing the need for host and virus cultivation. Furthermore, a combination of comparative genomics, metagenomic fragment recruitment, sequence anomalies and irregularities in sequence coverage depth and genome recovery were utilized to detect viruses and to decipher modes of virus–host interactions. Members of all three tailed phage families were identified in 20 out of 58 phylogenetically and geographically diverse single amplified genomes (SAGs) of marine bacteria and archaea. At least four phage–host interactions had the characteristics of late lytic infections, all of which were found in metabolically active cells. One virus had genetic potential for lysogeny. Our findings include first known viruses of Thaumarchaeota, Marinimicrobia, Verrucomicrobia and Gammaproteobacteria clusters SAR86 and SAR92. Viruses were also found in SAGs of Alphaproteobacteria and Bacteroidetes. A high fragment recruitment of viral metagenomic reads confirmed that most of the SAG-associated viruses are abundant in the ocean. This study demonstrates that single-cell genomics, in conjunction with sequence-based computational tools, enable in situ, cultivation-independent insights into host–virus interactions in complex microbial communities.

58 GEOSCIENCES↗
NASA NTRS2020

Simulating the Benesov Bolide Flowfield and Spectrum at Altitudes of 47 and 57 km

This paper develops a computational fluid dynamics capability for simulating the radiative emission from a meteor shock-layer and wake to an external observer. The developed capability includes the impact of radiation and ablation on the meteor flowfield, where coupled radiation accounts for the impact of radiation on the flowfield energy equations and coupled ablation accounts for the injection of ablation species from the meteoroid surface into the ow. This capability includes updated flowfield chemistry and nonequilibrium radiation models, which are compiled from the literature. To provide a level of validation for this capability, the Benesov spectral measurements are considered. Although the meteoroid was likely fragmented at the 47 and 57 km altitudes considered, and the measurement uncertainty is roughly ±50%, these measurements represent the best available spectral measurements for a relatively large (meter-class) bolide. To determine the equivalent meteoroid diameter to simulate, the continuum component of the spectrum in the 570 to 610 nm range is considered. This range is dominated by air emission from the high pressure and temperature shock-layer in front of the meteoroid, which is simulated with a relatively small uncertainty (because of the abundance of relevant shock tube measurements) and sensitive to the equivalent meteoroid diameter. This allows an equivalent diameter between 0.62 to 0.9 m to be determined, based on comparisons between measurements and simulations in the 570 to 610 nm range. The range of equivalent diameters is due to the various meteoroid geometries considered, where increasing the bluntness decreases the required diameter. Applying these diameters to simulations at 47 and 57 km results in simulated spectra that compare within 30% of the measured values, considering the wavelength integrated values between 400 and 650 nm. This agreement is well within the estimated measurement uncertainty of ±50%. All major spectral features are captured by the simulations. This agreement provides a level of validation for the developed model that has not been previously available.

Luminous efficiency↗
DOE OSTI2016

Photodissociation dynamics of the methyl perthiyl radical at 248 and 193 nm using fast-beam photofragment translational spectroscopy

The photodissociation dynamics of the methyl perthiyl radical (CH{sub 3}SS) have been investigated using fast-beam coincidence translational spectroscopy. Methyl perthiyl radicals were produced by photodetachment of the CH{sub 3}SS{sup −} anion followed by photodissociation at 248 nm (5.0 eV) and 193 nm (6.4 eV). Photofragment mass distributions and translational energy distributions were measured at each dissociation wavelength. Experimental results show S atom loss as the dominant (96%) dissociation channel at 248 nm with a near parallel, anisotropic angular distribution and translational energy peaking near the maximal energy available to ground state CH{sub 3}S and S fragments, indicating that the dissociation occurs along a repulsive excited state. At 193 nm, S atom loss remains the major fragmentation channel, although S{sub 2} loss becomes more competitive and constitutes 32% of the fragmentation. The translational energy distributions for both channels are very broad at this wavelength, suggesting the formation of the S{sub 2} and S atom products in several excited electronic states.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

The role of magnetic fields in the stability and fragmentation of filamentary molecular clouds: two case studies at OMC-3 and OMC-4

We present the stability analysis of two regions, OMC-3 and OMC-4, in the massive and long molecular cloud complex of Orion A. We obtained 214 $\mu$m HAWC + /SOFIA polarization data, and we make use of archival data for the column density and C 18 O (1–0) emission line. We find clear depolarization in both observed regions and that the polarization fraction is anticorrelated with the column density and the polarization-angle dispersion function. We find that the filamentary cloud and dense clumps in OMC-3 are magnetically supercritical and strongly subvirial. This region should be in the gravitational collapse phase and is consistent with many young stellar objects (YSOs) forming in the region. Our histogram of relative orientation (HRO) analysis shows that the magnetic field is dynamically sub-dominant in the dense gas structures of OMC-3. We present the first polarization map of OMC-4. We find that the observed region is generally magnetically subcritical except for an elongated dense core, which could be a result of projection effect of a filamentary structure aligned close to the line of sight. The relative large velocity dispersion and the unusual positive shape parameters at high column densities in the HROs analysis suggest that our viewing angle may be close to axes of filamentary substructures in OMC-4. The dominating strong magnetic field in OMC-4 is unfavourable for star formation and is consistent with much fewer YSOs than in OMC-3.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Conical intersection seam and bound resonances embedded in continuum observed in the photodissociation of thioanisole-d{sub 3}

Herein, the multi-dimensional nature of the conical intersection seam has been experimentally revealed in the photodissociation reaction of thioanisole-d{sub 3} (C{sub 6}H{sub 5}SCD{sub 3}) excited on S{sub 1}, giving C{sub 6}H{sub 5}S·(A{sup ~} or X{sup ~}) +·CD{sub 3} products. The translational energy distribution of the nascent·CD{sub 3} fragment, reflecting the relative yields of the C{sub 6}H{sub 5}S·(A{sup ~}) and C{sub 6}H{sub 5}S·(X{sup ~}) products, was measured at each S{sub 1} vibronic band using the velocity map ion imaging technique. Direct access of the reactant flux to the conical intersection seam leads to the increase of the nonadiabatic transition probability resulting in sharp resonances in the X{sup ~}/A{sup ~}C{sub 6}H{sub 5}S·product branching ratio at several distinct S{sub 1} vibronic bands. The nature of the S{sub 1} vibronic bands associated with such dynamic resonances was clarified by the mass-analyzed threshold ionization spectroscopy. The bound state embedded in continuum generated by the conical intersection is observed as a distinct dynamic resonance, revealing the nature of the nuclear motion responsible for the nonadiabatic coupling of two potential energy surfaces at the conical intersection. The multi-dimensional facets of the conical intersection seam in terms of its detailed structure and dynamic role are discussed with the aid of theoretical calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗