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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 1,171 records · Page 65
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Microstructure and hardness evolution induced by annealing of ion irradiated LiTaO 3

We report the evolution of the microstructure and mechanical properties of low-energy heavy-ion-irradiated LiTaO 3 crystals annealed at various temperatures was investigated by transmission electron microscopy (TEM) observations and nanoindentation tests to extend the applications of irradiated LiTaO 3 crystals. Before annealing, randomly distributed voids formed in an approximately 200 nm thick region at the end of the ion irradiation range, which was attributed to preferential absorption of interstitials by the amorphous-crystalline interface. After annealing, a new directional diffusion path of defects was identified, resulting in a void string. Furthermore, void string diffusion to the free surface was also found during the annealing temperature increase process, which offers a potential application in designing custom sized-thickness exfoliation at the nanoscale. Meanwhile, two competing processes were identified during the annealing process: epitaxial recrystallization from the amorphous-crystalline interface and grain nucleation process in the amorphous region, which formed phases different from the matrix crystal structure, resulting in an interaction between them. Furthermore, the hardness of irradiated samples was also found to be affected by the annealing process; in particular, a hardness decrease induced by the interstitial Fe ions in the recrystallized region was also confirmed, which can improve the processability of samples for further application.

36 MATERIALS SCIENCE↗
DOE OSTI2014

The Modular Borehole Monitoring Program. A research program to optimize well-based monitoring for geologic carbon sequestration

Understanding the impacts caused by injection of large volumes of CO 2 in the deep subsurface necessitates a comprehensive monitoring strategy. While surface-based and other remote geophysical methods can provide information on the general morphology of a CO 2 plume, verification of the geochemical conditions and validation of the remote sensing data requires measurements from boreholes that penetrate the storage formation. Unfortunately, the high cost of drilling deep wellbores and deploying instrumentation systems constrains the number of dedicated monitoring borings as well as limits the technologies that can be incorporated in a borehole completion. The objective of the Modular Borehole Monitoring (MBM) Program was to develop a robust suite of well-based tools optimized for subsurface monitoring of CO 2 that could meet the needs of a comprehensive well-based monitoring program. It should have enough flexibility to be easily reconfigured for various reservoir geometries and geologies. The MBM Program sought to provide storage operators with a turn-key fully engineered design that incorporated key technologies, function over the decades long time-span necessary for post-closure reservoir monitoring, and meet industry acceptable risk profiles for deep-well installations. While still within the conceptual design phase of the MBM program, the SECARB Anthropogenic Test in Citronelle, Alabama, USA was identified as a deployment site for our engineered monitoring systems. The initial step in designing the Citronelle MBM system was to down-select from the various monitoring tools available to include technologies that we considered essential to any program. Monitoring methods selected included U-tube geochemical sampling, discrete quartz pressure and temperature gauges, an integrated fibre-optic bundle consisting of distributed temperature and heat-pulse sensing, and a sparse string of conventional 3C-geophones. While not originally planned within the initial MBM work scope, the fibre-optic cable was able to also be used for the emergent technology of distributed acoustic sensing. The MBM monitoring string was installed in March, 2012. To date, the Citronelle MBM instruments continue to operate reliably. Results and lessons learned from the Citronelle MBM deployment are addressed along with examples of data being collected.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2012

Local structure of Rb{sub 2}Li{sub 4}(SeO{sub 4}){sub 3}{center_dot}2H{sub 2}O by the modeling of X-ray diffuse scattering - from average-structure to microdomain model

Local structure of dirubidium tetralithium tris(selenate(VI)) dihydrate - Rb{sub 2}Li{sub 4}(SeO{sub 4}){sub 3}{center_dot} 2H{sub 2}O has been determined basing on the modeling of X-ray diffuse scattering. The origin of observed structured diffuse streaks is SeO{sub 4} tetrahedra switching between two alternative positions in two quasi-planar layers existing in each unit cell and formation of domains with specific SeO{sub 4} tetrahedra configuration locally fulfilling condition for C-centering in the 2a Multiplication-Sign 2b Multiplication-Sign c superstructure cell. The local structure solution is characterized by a uniform distribution of rather large domains (ca. thousand of unit cells) in two layers, but also monodomains can be taken into account. Inside a single domain SeO{sub 4} tetrahedra are ordered along ab-diagonal forming two-string ribbons. Inside the ribbons SeO{sub 4} and LiO{sub 4} tetrahedra share the oxygen corners, whereas ribbons are bound to each other by a net of hydrogen bonds and fastened by corner sharing SeO{sub 4} tetrahedra of the neighboring layers. - Graphical abstract: Experimental sections of the reciprocal space showing diffraction effects observed for RLSO. Bragg spots are visible on sections with integer indices (1 kl section - on the left), streaks - on sections with fractional ones (1.5 kl section - on the right). At the center: resulting local structure of the A package modeled as a microdomain: two-string ribbons of ordered oxygen-corners-sharing SeO{sub 4} and LiO{sub 4} terahedra extended along ab-diagonal are seen; ribbons are bound by hydrogen bonds (shown in pink); the multiplied 2a Multiplication-Sign 2b unit cell is shown. Highlights: Black-Right-Pointing-Pointer X-ray diffuse scattering in RLSO was registered and modeled. Black-Right-Pointing-Pointer The origin of diffuse streaks is SeO{sub 4} tetrahedra switching in two structure layers. Black-Right-Pointing-Pointer The local structure is characterized by a uniform distribution of microdomains. Black-Right-Pointing-Pointer Inside a single domain SeO{sub 4} tetrahedra are ordered along ab-diagonal forming ribbons. Black-Right-Pointing-Pointer The ribbons are bound to each other by a net of hydrogen bonds.

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

Synthesis of new Ga{sub 7}Ge{sub 3}Te{sub 11}—One-dimensional phase in Ga–Ge–Te ternary system: Crystal structure and physical properties

Ga{sub 7}Ge{sub 3}Te{sub 11} single crystals were grown using transport in a temperature gradient. The prepared single crystals have a needle-like appearance, 1 to 40 μm in diameter and 2 to 20 mm in length. The Ga{sub 7}Ge{sub 3}Te{sub 11} single crystals were characterized by both single crystalline and powder X-ray diffraction. The structure consists of one-dimensional molecular strings bonded together through tellurium atoms by a weak bond of the van der Waals type. A large unit cell volume indicates the complexity of the structure. The room temperature theoretical density is 5.73 g cm{sup −3}. The compound shows semiconducting properties and possesses peculiar magnetic properties. - Graphical abstract: 1D Ga{sub 7}Ge{sub 3}Te{sub 11} - cross-view of the molecular string. - Highlights: • We prepared and characterized novel compound Ga{sub 7}Ge{sub 3}Te{sub 11}in single crystalline form. • Ga{sub 7}Ge{sub 3}Te{sub 11} is one-dimensional structure; orthorhombic lattice; space group Pnma. • Ga{sub 7}Ge{sub 3}Te{sub 11} is an intrinsic semiconductor; E{sub g}≅0.7 eV. • Ga{sub 7}Ge{sub 3}Te{sub 11} is paramagnetic with an effective magnetic moment of p{sub eff}=0.06 μ{sub B} per atom. • Crossover from para – to diamagnetism is observed in field dependence of susceptibility.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Effect of reductant and PVP on morphology and magnetic property of ultrafine Ni powders prepared via hydrothermal route

Graphical abstract: The ultrafine Ni powders with the shapes including sphere, pearl-string, leaf, fish-bone, hexagonal sheet and silknet were prepared through one-step hydrothermal reduction using different reductants. Their saturation magnetization, remanent magnetization and coercivity sequentially increase, and the coercivity of hexagonal sheet-like Ni powders increases by 25% compared with the Ni bulk counterpart. - Highlights: • The ultrafine Ni powders with various shapes of sphere, fish-bone, hexagonal sheet, etc. • Facile and one-step hydrothermal reduction using three reductants and PVP additive was developed. • Magnetic properties of the ultrafine Ni powders with different shapes were measured. • Compared with bulk Ni material, coercivity of hexagonal sheet Ni increases by 25%. • The formation mechanism of the shapes was suggested. - Abstract: The ultrafine nickel particles with different shapes including sphere, pearl-string, leaf, fish-bone, hexagonal sheet and silknet were prepared through one-step hydrothermal reduction using hydrazine hydrate, sodium hypophosphite and ethylene glycol as reductants, polyvinylpyrrolidone as structure-directing agent. It has been verified with the characterization of X-ray powder diffraction and transmission/scanning electronic microscopy that as-prepared products belong to face-centered cubic structure of nickel microcrystals with high purity and fine dispersity. The magnetic hysteresis loops measured at room temperature reveal that the values of saturation magnetization, remanent magnetization and coercivity rise sequentially from silknet, sphere to hexagonal sheet. In comparison with nickel bulk counterpart, the coercivity of the hexagonal sheet nickel powders increases by 25%.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Insights into the substrate specificity, structure, and dynamics of plant histidinol-phosphate aminotransferase (HISN6)

Histidinol-phosphate aminotransferase is the sixth protein (hence HISN6) in the histidine biosynthetic pathway in plants. HISN6 is a pyridoxal 5'-phosphate (PLP)-dependent enzyme that catalyzes the reversible conversion of imidazole acetol phosphate into L-histidinol phosphate (HOLP). Here, we show that plant HISN6 enzymes are closely related to the orthologs from Chloroflexota. The studied example, HISN6 from Medicago truncatula (MtHISN6), exhibits a surprisingly high affinity for HOLP, which is much higher than reported for bacterial homologs. Moreover, unlike the latter, MtHISN6 does not transaminate phenylalanine. High-resolution crystal structures of MtHISN6 in the open and closed states, as well as the complex with HOLP and the apo structure without PLP, bring new insights into the enzyme dynamics, pointing at a particular role of a string-like fragment that oscillates near the active site and participates in the HOLP binding. When MtHISN6 is compared to bacterial orthologs with known structures, significant differences arise in or near the string region. The high affinity of MtHISN6 appears linked to the particularly tight active site cavity. Finally, a virtual screening against a library of over 1.3 mln compounds revealed three sites in the MtHISN6 structure with the potential to bind small molecules. Such compounds could be developed into herbicides inhibiting plant HISN6 enzymes absent in animals, which makes them a potential target for weed control agents.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Simulating self-powered neutron detector responses to infer burnup-induced power distribution perturbations in next-generation light water reactors

Understanding how 3D power distribution will be monitored throughout reactor core volumetric space in next-generation nuclear power reactors is crucial to the design, deployment, and licensing of these reactors. Although numerous techniques exist for 3D power distribution monitoring based on the response of both in situ and ex situ sensors currently implemented or proposed for use in the US reactor fleet, crucial details about these techniques are often unclear. The publicly available documentation does not include information such as how well these techniques are characterized and optimized in their implementations and the levels of uncertainty in the inferred 3D power distribution. The work described herein investigated a recently developed 3D power distribution inferencing method as applied to two next-generation reactor simulations: (1) the NuScale small modular reactor design and (2) the Westinghouse AP1000 design, both of which contain in-core strings of vanadium self-powered neutron detectors (SPNDs). This investigation considered a range of SPND string sensor densities, as well as a range of 3D power distribution axial segment sizes. In this work, SPND response simulation is informed by neutron flux calculations in representative homogenized cores. For the different sensor densities and power distribution axial segment sizes in these simulations, the average solution error, solver iterations, and run time were tracked to parameterize the sensor-core configuration.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2026

SCF Framework, HF Stability, and RPA Correlation for Jordan–Wigner-Transformed Spin Hamiltonians on Arbitrary Coupling Topologies

Mapping spins to fermions via the Jordan–Wigner (JW) transformation can render mean-field (Hartree–Fock, HF) descriptions effective for strongly correlated spin systems. As established in recent work, the application of such approaches is not limited by the nonlocal structure of JW strings or by site ordering because string operators can be absorbed into Thouless rotations of a Slater determinant, and the variational optimization of a unitary Lie-algebraic similarity transformation removes any ordering dependence. Leveraging these ideas, we develop a self-consistent field (SCF) scheme that expresses the mean-field energy as a functional of the single-particle density matrix, providing an alternative to gradient-based optimization of Thouless parameters. We derive the analytical orbital Hessian to diagnose HF stability and compute the ground-state correlation energy through the random-phase approximation (RPA). Benchmark results for the XXZ and J 1 –J 2 model on one- and two-dimensional lattices demonstrate that RPA significantly improves mean-field accuracy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Structure and Entanglement Factors on Dynamics of Polymer-Grafted Nanoparticles

Nanoparticles functionalized with long polymer chains at low graft density are interesting systems to study structure–dynamic relationships in polymer nanocomposites since they are shown to aggregate into strings in both solution and melts and also into spheres and branched aggregates in the presence of free polymer chains. Our work investigates structure and entanglement effects in composites of polystyrene-grafted iron oxide nanoparticles by measuring particle relaxations using X-ray photon correlation spectroscopy. And for particles within highly ordered strings and aggregated systems, they experience a dynamically heterogeneous environment displaying hyperdiffusive relaxation commonly observed in jammed soft glassy systems. Furthermore, particle dynamics is diffusive for branched aggregated structures which could be caused by less penetration of long matrix chains into brushes. These results suggest that particle motion is dictated by the strong interactions of chains grafted at low density with the host matrix polymer.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Unimolecular Reaction Pathways of a γ-Ketohydroperoxide from Combined Application of Automated Reaction Discovery Methods

Ketohydroperoxides are important in liquid-phase autoxidation and in gas-phase partial oxidation and pre-ignition chemistry, but because of their low concentration, instability, and various analytical chemistry limitations, it has been challenging to experimentally determine their reactivity, and only a few pathways are known. In the present work, 75 elementary-step unimolecular reactions of the simplest γ-ketohydroperoxide, 3-hydroperoxypropanal, were discovered by a combination of density functional theory with several automated transition-state search algorithms: the Berny algorithm coupled with the freezing string method, single- and double-ended growing string methods, the heuristic KinBot algorithm, and the single-component artificial force induced reaction method (SC-AFIR). The present joint approach significantly outperforms previous manual and automated transition-state searches – 68 of the reactions of γ-ketohydroperoxide discovered here were previously unknown and completely unexpected. All of the methods found the lowest-energy transition state, which corresponds to the first step of the Korcek mechanism, but each algorithm except for SC-AFIR detected several reactions not found by any of the other methods. We show that the low-barrier chemical reactions involve promising new chemistry that may be relevant in atmospheric and combustion systems. Our study highlights the complexity of chemical space exploration and the advantage of combined application of several approaches. Altogether, the present work demonstrates both the power and the weaknesses of existing fully automated approaches for reaction discovery which suggest possible directions for further method development and assessment in order to enable reliable discovery of all important reactions of any specified reactant(s).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Tau mediates microtubule bundle architectures mimicking fascicles of microtubules found in the axon initial segment

Tau, an intrinsically disordered protein confined to neuronal axons, binds to and regulates microtubule dynamics. Although there have been observations of string-like microtubule fascicles in the axon initial segment (AIS) and hexagonal bundles in neurite-like processes in non-neuronal cells overexpressing Tau, cell-free reconstitutions have not replicated either geometry. Here we map out the energy landscape of Tau-mediated, GTP-dependent ‘active’ microtubule bundles at 37°C, as revealed by synchrotron SAXS and TEM. Widely spaced bundles (wall-to-wall distance D w–w ≈25–41nm) with hexagonal and string-like symmetry are observed, the latter mimicking bundles found in the AIS. A second energy minimum (D w–w ≈16–23nm) is revealed under osmotic pressure. The wide spacing results from a balance between repulsive forces, due to Tau’s projection domain (PD), and a stabilizing sum of transient sub-k B T cationic/anionic charge–charge attractions mediated by weakly penetrating opposing PDs. In the end, we find that this landscape would be significantly affected by charge-altering modifications of Tau associated with neurodegeneration.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Superionic-like diffusion in yttrium dihydride

For the next-generation high temperature microreactors, yttrium dihydride (YH 2 ) is an attractive solid state neutron moderator. Despite a number of recent investigations, the mechanism of hydrogen transport remains poorly understood. Experimental evaluations of diffusivity are inconclusive with large variations in diffusivities and activation energies. In this work, we perform ab initio molecular dynamics (AIMD) simulations on YH 2 for temperatures spanning 300 K to 1200 K. Our main finding is that YH 2 shows a superionic-like behavior with hydrogen atoms hopping from one native site to another above a characteristic temperature of 800 K. This correlated motion results in quasi-one-dimensional string-like displacements that enable the hydrogen atoms to diffuse rapidly. We confirm that the octahedral sites are mostly unoccupied, although channeling through them is the most favored pathway between lattice hops above 800 K. At the highest temperature of 1200 K, the string relaxation time is merely of the order of a few picoseconds, which indicates a liquid-like diffusive behavior. Based on the formation of spontaneous thermal vacancies, an order-disorder crossover temperature T α ~ 800 K is established for YH 2 with an activation energy of 0.83 eV for hydrogen diffusion in the superionic-like state.

Superionic-like Diffusion↗
DOE OSTI2018

Confinement and asymptotic freedom with Cooper pairs

One of the most profound aspects of the standard model of particle physics, the mechanism of confinement binding quarks into hadrons, is not sufficiently understood. The only known semiclassical mechanism of confinement, mediated by chromo-electric strings in a condensate of magnetic monopoles still lacks experimental evidence. Here we show that the infinite resistance superinsulating state, which emerges on the insulating side of the superconductor insulator transition in superconducting films offers a realization of confinement that allows for a direct experimental access. We find that superinsulators realize a single-color version of quantum chromodynamics and establish the mapping of quarks onto Cooper pairs. We reveal that the mechanism of superinsulation is the linear binding of Cooper pairs into neutral “mesons” by electric strings. Here, our findings offer a powerful laboratory for exploring and testing the fundamental implications of confinement, asymptotic freedom, and related quantum chromodynamics phenomena via the desktop experiments on superconductors.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Peptide supramolecular materials for therapeutics

Supramolecular assembly of peptide-based monomers into nanostructures offers many promising applications in advanced therapies. In this Tutorial Review, we introduce molecular designs to control the structure and potential biological function of supramolecular assemblies. Here, an emphasis is placed on peptide-based supramolecular nanostructures that are intentionally designed to signal cells, either directly through the incorporation of amino acid sequences that activate receptors or indirectly by recruiting native signals such as growth factors. Additionally, we describe the use and future potential of hierarchical structures, such as single molecules that assemble into nanoscale fibers which then align to form macroscopic strings; the strings can then serve as scaffolds for cell growth, proliferation, and differentiation.

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

Tracing baryon and electric charge transport in isobar collisions

It is of fundamental interest to understand the carrier of conserved quantum charges within protons and nuclei at high energy. Preliminary data from isobar collisions at RHIC reveal a scaled net-baryon to net-electric charge ratio (B/ΔQ × ΔZ/A) at midrapidity between 1.2 and 2, consistent with string junction model predictions. Here, we compute the initial stage scaled net baryon to net-electric charge ratio for isobar collisions. Our model incorporates a realization of the string junction model and models the nuclear structure. Our predictions identify the baseline expectations for such measurement and quantify the impact of the nuclear structure.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2013

Three dimensional complex plasma structures in a combined radio frequency and direct current discharge

We report on the first detailed analysis of large three dimensional (3D) complex plasma structures in experiments performed in pure rf and combined rf+dc discharge modes. Inductively coupled plasma is generated by an rf coil wrapped around the vertically positioned cylindrical glass tube at a pressure of 0.3 mbar. In addition, dc plasma can be generated by applying voltage to the electrodes at the ends of the tube far from the rf coil. The injected monodisperse particles are levitated in the plasma below the coil. A scanning laser sheet and a high resolution camera are used to determine the 3D positions of about 10{sup 5} particles. The observed bowl-shaped particle clouds reveal coexistence of various structures, including well-distinguished solid-like, less ordered liquid-like, and pronounced string-like phases. New criteria to identify string-like structures are proposed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2013

A 1-D dusty plasma photonic crystal

It is demonstrated numerically that a 1-D plasma crystal made of micron size cylindrical dust particles can, in principle, work as a photonic crystal for terahertz waves. The dust rods are parallel to each other and arranged in a linear string forming a periodic structure of dielectric-plasma regions. The dispersion equation is found by solving the waves equation with the boundary conditions at the dust-plasma interface and taking into account the dielectric permittivity of the dust material and plasma. The wavelength of the electromagnetic waves is in the range of a few hundred microns, close to the interparticle separation distance. The band gaps of the 1-D plasma crystal are numerically found for different types of dust materials, separation distances between the dust rods and rod diameters. The distance between levitated dust rods forming a string in rf plasma is shown experimentally to vary over a relatively wide range, from 650 μm to about 1350 μm, depending on the rf power fed into the discharge.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Cryogenic System for the Cryomodule Test Facility at Fermilab

This paper provides an overview of the current progress and near-future plans for the cryogenic system at the new Cryomodule Test Facility (CMTF) at Fermilab, which includes the helium compressors, refrigerators, warm vacuum compressors, gas and liquid storage, and a distribution system. CMTF will house the Project X Injector Experiment (PXIE), which is the front end of the proposed Project X. PXIE includes one 162.5 MHz half wave resonator (HWR) cryomodule and one 325 MHz single spoke resonator (SSR) cryomodule. Both cryomodules contain superconducting radio-frequency (SRF) cavities and superconducting magnets operated at 2.0 K. CMTF will also support the Advanced Superconducting Test Accelerator (ASTA), which is located in the adjacent New Muon Lab (NML) building. A cryomodule test stand (CMTS1) located at CMTF will be used to test 1.3 GHz cryomodules before they are installed in the ASTA cryomodule string. A liquid helium pump and transfer line will be used to provide supplemental liquid helium to ASTA.

White, Michael↗