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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 937 records · Page 52
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Extensive 3D mapping of dislocation structures in bulk aluminum

Abstract Thermomechanical processing such as annealing is one of the main methods to tailor the mechanical properties of materials, however, much is unknown about the reorganization of dislocation structures deep inside macroscopic crystals that give rise to those changes. Here, we demonstrate the self-organization of dislocation structures upon high-temperature annealing in a mm-sized single crystal of aluminum. We map a large embedded 3D volume ( $$100\times 300\times 300$$ 100 × 300 × 300 $$\upmu$$ μ m $$^3$$ 3 ) of dislocation structures using dark field X-ray microscopy (DFXM), a diffraction-based imaging technique. Over the wide field of view, DFXM’s high angular resolution allows us to identify subgrains, separated by dislocation boundaries, which we identify and characterize down to the single-dislocation level using computer-vision methods. We demonstrate how even after long annealing times at high temperatures, the remaining low density of dislocations still pack into well-defined, straight dislocation boundaries (DBs) that lie on specific crystallographic planes. In contrast to conventional grain growth models, our results show that the dihedral angles at the triple junctions are not the predicted 120 $$^{\circ }$$ ∘ , suggesting additional complexities in the boundary stabilization mechanisms. Mapping the local misorientation and lattice strain around these boundaries shows that the observed strain is shear, imparting an average misorientation around the DB of $$\approx$$ ≈ 0.003 to 0.006 $$^{\circ }$$ ∘ .

36 MATERIALS SCIENCE↗
DOE OSTI2022

Extensive urban air pollution footprint evidenced by submicron organic aerosols molecular composition

Transport and transformation of urban air pollutants are among the major factors driving the changes in the atmospheric composition in the downwind rural/remote areas of a megacity. Here, we assess the impacts of urban air pollution in a subtropical forest through characterization of the organic markers in submicron aerosol particles. The aerosol samples were collected and analyzed using TD-PTR-ToF-MS, where 163 ions were detected. The concentration of these extracted ions accounts for 83% of the mass of submicron organic aerosols, which are accordingly characterized by a median formula of C 7 H 10 O 2 . Molecular speciation indicates that urban and biomass burning pollution contributed substantially to the budget of organic aerosols, which were enhanced particularly by the liquid water content and acidity of the aerosols. Our results evidence that the footprint of urban air pollution was extended to its downwind forested areas and caused changes in the concentration and composition of submicron aerosols.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

Schizophyllum commune has an extensive and functional alternative splicing repertoire

Recent genome-wide studies have demonstrated that fungi possess the machinery to alternatively splice pre-mRNA. However, there has not been a systematic categorization of the functional impact of alternative splicing in a fungus. We investigate alternative splicing and its functional consequences in the model mushroom forming fungus Schizophyllum commune. Alternative splicing was demonstrated for 2,285 out of 12,988 expressed genes, resulting in 20% additional transcripts. Intron retentions were the most common alternative splicing events, accounting for 33% of all splicing events, and 43% of the events in coding regions. On the other hand, exon skipping events were rare in coding regions (1%) but enriched in UTRs where they accounted for 57% of the events. Specific functional groups, including transcription factors, contained alternatively spliced genes. Alternatively spliced transcripts were regulated differently throughout development in 19% of the 2,285 alternatively spliced genes. Notably, 69% of alternatively spliced genes have predicted alternative functionality by loss or gain of functional domains, or by acquiring alternative subcellular locations. S. commune exhibits more alternative splicing than any other studied fungus. Finally, taken together, alternative splicing increases the complexity of the S. commune proteome considerably and provides it with a rich repertoire of alternative functionality that is exploited dynamically.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2017

ANI-1: an extensible neural network potential with DFT accuracy at force field computational cost

Deep learning is revolutionizing many areas of science and technology, especially image, text, and speech recognition. In this paper, we demonstrate how a deep neural network (NN) trained on quantum mechanical (QM) DFT calculations can learn an accurate and transferable potential for organic molecules. We introduce ANAKIN-ME (Accurate NeurAl networK engINe for Molecular Energies) or ANI for short. ANI is a new method designed with the intent of developing transferable neural network potentials that utilize a highly-modified version of the Behler and Parrinello symmetry functions to build single-atom atomic environment vectors (AEV) as a molecular representation. AEVs provide the ability to train neural networks to data that spans both configurational and conformational space, a feat not previously accomplished on this scale. We utilized ANI to build a potential called ANI-1, which was trained on a subset of the GDB databases with up to 8 heavy atoms in order to predict total energies for organic molecules containing four atom types: H, C, N, and O. To obtain an accelerated but physically relevant sampling of molecular potential surfaces, we also proposed a Normal Mode Sampling (NMS) method for generating molecular conformations. Through a series of case studies, we show that ANI-1 is chemically accurate compared to reference DFT calculations on much larger molecular systems (up to 54 atoms) than those included in the training data set.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

An extensive assessment of the performance of pairwise and many-body interaction potentials in reproducing ab initio benchmark binding energies for water clusters n = 2–25

We assess the performance of 7 pairwise additive (TIP3P, TIP4P, TIP4P-ice, TIP5P, OPC, SPC, SPC/E) and 8 families of many-body potentials (q-AQUA, HIPPO, AMOEBA, EFP, TTM, WHBB, MB-pol, MB-UCB) in reproducing high-level ab initio benchmark values, CCSD(T) or MP2 at the complete basis set (CBS) limit for the binding energy and the many-body expansion (MBE) of water clusters n = 2–11, 16–17, 20, 25. By including a large range of cluster sizes having dissimilar hydrogen bonding networks, we obtain an understanding of how these potentials perform for different hydrogen bonding arrangements that are mostly outside of their parameterization range. While it is appropriate to compare the results of ab initio based many-body potentials directly to the electronic binding energies (D e 's), the pairwise additive ones are compared to the enthalpies at T = 298 K, ΔH(298 K), as the latter class of force fields are parametrized to reproduce enthalpies (implicitly accounting for zero-point energy corrections) rather than binding energies. We find that all pairwise additive potentials considered overestimate the reference ΔH values for the n = 2–25 clusters by >13%. For the water dimer (n = 2) in particular, the errors are in the range 83–119% for the pairwise additive potentials studied since these are based on an effective rather than the true 2-body interaction specifically designed as a means of partially accounting for the missing many-body terms. This stronger 2-body interaction is achieved by an enhanced monomer dipole moment that mimics its increase from the gas phase monomer to the condensed phase value. Indeed, for cluster sizes n ≥ 4 the percent deviations become slightly smaller (albeit all exceeding 13%). In contrast, we find that the many-body potentials perform more accurately in reproducing the electronic binding energies (D e 's) throughout the entire cluster range (n = 2–25), all reproducing the ab initio benchmark binding energies within ±7% of the respective CBS values. We further assess the ability of a subset of the many-body potentials (MB-UCB, q-AQUA, MB-pol, and TTM2.1-F) to also reproduce the magnitude of the ab initio many-body energy terms for water cluster sizes n = 7, 10, 16 and 17. The potentials show an overall good agreement with the available benchmark values. However, we identify characteristic differences upon comparing the many-body terms at both the ab initio-optimized geometries and the respective potential-optimized geometries to the reference ab initio values. Additionally, by applying this analysis to a wide range of cluster sizes, trends in the MBE of the potentials with increasing cluster size can be identified. Finally, in an attempt to draw a parallel between the pairwise additive and many-body potentials, we report the analysis of the individual molecular dipole moments for water clusters with 1 to ~4 solvation shells with the TTM2.1-F potential. We find that the internally solvated water molecules have in general a larger molecular dipole moment ranging from 2.6–3.0 D. This justifies the use of an enhanced, with respect to the gas-phase value, molecular dipole moment for the pairwise additive potentials, which is intended to fold in the many body terms into an effective (enhanced) pairwise interaction through the choice of the charges. These results have important implications for the development of future generations of efficient, transferable, and highly accurate classical interaction potentials in both the pairwise additive and many-body categories.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

The impact of second coordination sphere functional group extension on product selectivity for manganese bipyridyl CO 2 reduction electrocatalysts

Utilizing the well established manganese bipyridyl class of homogeneous electrocatalyst, four new ligands are studied to probe the influence of distal, outer coordination sphere, H-bonding and steric effects on product selectivity for proton-coupled electrocatalytic CO 2 reduction. The presence of a simple acetate functional group in the second coordination sphere provides a high selectivy for CO 2 -to-CO conversion irrespective of proton source (H 2 O vs. PhOH) or applied potential. The o-(methoxybenzoate)phenyl second/outer coordination sphere at the bipyridyl 6,6′-positions imparts poor product selectivity. In contrast, upon conjugation of the acetate functional group with the N-Boc-alanine moiety, a CO : HCO 2 − product selectivity of ∼1 : 1 is observed at the high overpotential catalytic wave (for both H 2 O and PhOH acids). Computed enthalpy and free energy of activation parameters suggest that selective CO 2 insertion at the manganese hydride transition state is favored, over protonation, consistent with negligible hydrogen production during controlled potential electrolysis studies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Quantum protocol for decision making and verifying truthfulness among N ‐quantum parties: Solution and extension of the quantum coin flipping game

Abstract The authors devised a protocol that allows two parties, who may malfunction or intentionally convey incorrect information in communication through a quantum channel, to verify each other's measurements and agree on each other's results. This has particular relevance in a modified version of the quantum coin flipping game. The key innovation of the authors’ work includes the new design of a quantum coin that excludes any advantage of cheating, by which the long‐standing problem of the fair design of the game is, affirmatively, solved. Furthermore, the analysis is extended to N ‐parties communicating with each other, where multiple solutions for the verification of each player's measurement is proposed. The results in the N ‐party scenario could have particular relevance for the implementation of future quantum networks, where verification of quantum information is a necessity.

Ikeda, Kazuki↗
DOE OSTI2021

The H I absorption zoo: JVLA extension to z ~ 0.4

Here, we present an H I 21 cm absorption study of a sample of 26 radio-loud active galactic nuclei (AGN) at 0.25 < z < 0.4 carried out with the Karl G. Jansky Very Large Array. Our aim was to study the rate of incidence of H I in different classes of radio AGN, the morphology and kinematics of the detected H I, and the nature of the interaction between the H I and the radio source at these redshifts. Our sample consists of 14 sources with sizes of up to tens of kpc and 12 compact sources (< a few kpc) in the radio-power range 10 25.7 W Hz –1 –10 26.5 W Hz –1 . We detect H I in five sources, corresponding to a detection rate of ~19%. Within the error bars, this agrees with the detection rate found at lower redshifts. We find that the rest-frame UV luminosities of most of the sources in the sample, including all the detections, are below the proposed threshold above which the H I is supposed to have been ionised. An analysis of the optical emission-line spectra of the sources shows that despite their high radio powers, about one-third of the sample, including two detections, are low-ionisation sources. The radio continuum emission from the sources detected in H I is unresolved at ~5 to 10 kpc scales in our observations, but shows extended structure on parsec scales. We analysed the H I 21 cm absorption spectra of the detections to understand the morphology and kinematics of H I. The absorption profiles are mostly complex with widths between the nulls ranging from ~60 km s –1 to 700 km s –1 . These detections also exhibit remarkably high H I column densities in the range ~10 21 cm –2 –10 22 cm –2 for T spin = 100 K and unit covering factor. Our modelling of the H I 21 cm absorption profiles suggests that in two sources the gas appears to be disturbed, and in three cases, including one with disturbed H I, the majority of the absorption is consistent with it arising from an H I disc. Despite the high radio power of our sources, we do not detect fast outflows. However, the optical emission lines in these detections show the presence of significantly disturbed gas in the nuclear regions in the form of very wide and highly blueshifted emission-line components. Since some of our detections are also low-ionisation AGN, it is quite possible that this disturbance is caused by the radio jets. Overall, our findings point towards a continuation of the low-z trends in the H I detection rate and the incidence of H I in radio AGN up to z ~ 0.4.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

The Extension of the Hauser-Feshbach Fission Fragment Decay Model to Multi-chance Fission and its Application to 239 Pu

The Hauser-Feshbach fission fragment decay model, HF3D, calculates the statistical decay of fission fragments through both prompt and delayed neutron and γ-ray emissions in a deterministic manner. While previously limited to the calculation of only first-chance fission, the model has recently been extended to include multi-chance fission, up to neutron incident energies of 20 MeV. The deterministic decay takes as input prescission quantities–fission probabilities, pre-fission neutron energies, and the average energy causing fission– and post-scission quantities–yields in mass, charge, total kinetic energy, spin, and parity. From those fission fragment initial conditions, the full decay is followed through both prompt and delayed particle emissions. The evaporation of the prompt neutrons and γ rays is calculated through the Hauser-Feshbach statistical theory, taking into account the competition between neutron and γ-ray emission, conserving energy, spin, and parity. The delayed emission is taken into account using time-independent calculation using decay data. This whole formulation allows for the calculation of prompt neutron and γ-ray properties, such as multiplicities and energy distributions, both independent and cumulative fission yields, and delayed neutron observables, in a consistent framework. Here, we describe the implementation of multi-chance fission into the HF 3 D model, and show an example of prompt and delayed quantities beyond first-chance fission, using the example of neutron-induced fission on 239 Pu. This expansion represents significant progress in consistently modeling the emission of prompt and delayed particles from fissile systems.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2013

Re-appraisal and extension of the Gratton-Vargas two-dimensional analytical snowplow model of plasma focus evolution in the context of contemporary research

Recent resurgence of interest in applications of dense plasma focus and doubts about the conventional view of dense plasma focus as a purely irrotational compressive flow have re-opened questions concerning device optimization. In this context, this paper re-appraises and extends the analytical snowplow model of plasma focus sheath evolution developed by F. Gratton and J. M. Vargas [Energy Storage, Compression and Switching, edited by V. Nardi, H. Sahlin, and W. H. Bostick (Plenum, New York, 1983), Vol. 2, p. 353)] and shows its relevance to contemporary research. The Gratton-Vargas (GV) model enables construction of a special orthogonal coordinate system in which the plasma flow problem can be simplified and a model of sheath structure can be formulated. The Lawrenceville Plasma Physics (LPP) plasma focus facility, which reports neutron yield better than global scaling law, is shown to be operating closer to an optimum operating point of the GV model as compared with PF-1000.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2013

Six-flow operations for catalyst development in Fischer-Tropsch synthesis: Bridging the gap between high-throughput experimentation and extensive product evaluation

Design and operation of a “six-flow fixed-bed microreactor” setup for Fischer-Tropsch synthesis (FTS) is described. The unit consists of feed and mixing, flow division, reaction, separation, and analysis sections. The reactor system is made of five heating blocks with individual temperature controllers, assuring an identical isothermal zone of at least 10 cm along six fixed-bed microreactor inserts (4 mm inner diameter). Such a lab-scale setup allows running six experiments in parallel, under equal feed composition, reaction temperature, and conditions of separation and analysis equipment. It permits separate collection of wax and liquid samples (from each flow line), allowing operation with high productivities of C5+ hydrocarbons. The latter is crucial for a complete understanding of FTS product compositions and will represent an advantage over high-throughput setups with more than ten flows where such instrumental considerations lead to elevated equipment volume, cost, and operation complexity. The identical performance (of the six flows) under similar reaction conditions was assured by testing a same catalyst batch, loaded in all microreactors.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Extensions of ion orbit loss theory

Theoretical refinements to an existing model for the loss of ions by drifting across the last closed flux surface are presented.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Extension of high T{sub e} regime with upgraded ECRH system in the LHD

Enhancement of the output power per gyrotron has been planned in the Large Helical Device (LHD). Three 77-GHz gyrotrons with an output power of more than 1 MW have been operated. In addition, a high power gyrotron with the frequency of 154 GHz (1 MW/5 s, 0.5 MW/CW) was newly installed in 2012 and the total injection power of ECRH reached 4.6 MW. The operational regime of ECRH plasma on the LHD has been extended due to the upgraded ECRH system such as the central electron temperature T{sub e0} = 13.5 keV with n{sub e} = 1×10{sup 19}m{sup −3}. In the LHD, an electron-internal-transport barrier (e-ITB) related to the production of high T{sub e} plasmas has been realized by strongly centre-focused ECRH. The electron thermal confinement clearly improved inside the e-ITB. The radial electric field was measured using the heavy ion beam probe. The formation of the positive E{sub r} was observed in the core region, which well agreed with the prediction of the neoclassical transport theory. The energy confinement characteristics have been investigated in the ECRH plasmas. It was found that higher plasma stored energy and lower radiation power was realized in the outward configuration. The plasma stored energy of 530 kJ with n{sub e} = 3.2×10{sup 19}m{sup −3}, which is the 1.7 times larger than the previous record in the ECRH plasma in the LHD, has been successfully achieved.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Extension of the quantum-kinetic model to lunar and Mars return physics

The ability to compute rarefied, ionized hypersonic flows is becoming more important as missions such as Earth reentry, landing high-mass payloads on Mars, and the exploration of the outer planets and their satellites are being considered. A recently introduced molecular-level chemistry model, the quantum-kinetic, or Q-K, model that predicts reaction rates for gases in thermal equilibrium and non-equilibrium using only kinetic theory and fundamental molecular properties, is extended in the current work to include electronic energy level transitions and reactions involving charged particles. Like the Q-K procedures for neutral species chemical reactions, these new models are phenomenological procedures that aim to reproduce the reaction/transition rates but do not necessarily capture the exact physics. These engineering models are necessarily efficient due to the requirement to compute billions of simulated collisions in direct simulation Monte Carlo (DSMC) simulations. The new models are shown to generally agree within the spread of reported transition and reaction rates from the literature for near equilibrium conditions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗