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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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
NASA NTRS1994

Utilitarian models of the solar nebula

Models of the primitive solar nebula based on a combination of theory, observations of T Tauri stars, and global conservation laws are presented. The models describe the motions of nebular gas, mixing of interstellar material during the formation of the nebula, and evolution of thermal structure in terms of several characteristic parameters. The parameters describe key aspects of the protosolar cloud (its rotation rate and collapse rate) and the nebula (its mass relative to the Sun, decay time, and density distribution). For most applications, the models are heuristic rather than predicted. Their purpose is to provide a realistic context for the interpretation of solar system data, and to distinquish those nebular characteristics that can be specified with confidence, independently of the assumtions of particular models, form those that are poorly constrained. It is demonstrated that nebular gas typically experienced large radial excursions during the evolution of the nebula and that both inward and outward mean radial velocities on the order of meters per second occured in the terrestrial planet region, with inward velocities predominant for most ofthe evolution. However, the time history of disk size, surface density, and radial velocities are sensitive to the total angular momentun of the protosolar cloud, which cannot be constrained by purely theoretical considerations.It is shown that a certain amount of 'formational' mixing of interstellar material was an inevitable consequenc of nebular mass and angular momentum transport during protostellar collapse, regardless of the specific transport mechanisms invloved. Even if the protosolar cloud was initially homogeneous, this mixing was important because it had the effect of mingling presolar material that had experienced different degrees of thermal processing during collapse and passage through the accertion shock. Nebular thermal structure is less sensitive to poorly constrained parameters than is dynamical history. A simple criterion is derived for the condition that silicate grains are evaporated at midplane, and it is argued that this condition was probably fulfilled early in nebular history. Cooling of a hot nebula due tocoagulation of dust and consequent local reduction of optical depth is examined, and it is shown how such a process leads naturally to an enrichment of rock-forming elements in the gas phase.

Cassen, Patrick↗
DOE OSTI2021

Sudden Collapse of Magnetic Order in Oxygen-Deficient Nickelate Films

Antiferromagnetic order is a common and robust ground state in the parent (undoped) phase of several strongly correlated electron systems. The progressive weakening of antiferromagnetic correlations upon doping paves the way for a variety of emergent many-electron phenomena including unconventional superconductivity, colossal magnetoresistance, and collective charge-spin-orbital ordering. In this study, we explored the use of oxygen stoichiometry as an alternative pathway to modify the coupled magnetic and electronic ground state in the family of rare earth nickelates ( RENiO 3 - x ). Using a combination of x-ray spectroscopy and resonant soft x-ray magnetic scattering, we find that, while oxygen vacancies rapidly alter the electronic configuration within the Ni and O orbital manifolds, antiferromagnetic order is remarkably robust to substantial levels of carrier doping, only to suddenly collapse beyond 0.21 e - / Ni without an accompanying structural transition. Our work demonstrates that ordered magnetism in RENiO 3 - x is mostly insensitive to carrier doping up to significant levels unseen in other transition-metal oxides. The sudden collapse of ordered magnetism upon oxygen removal may provide a new mechanism for solid-state magnetoionic switching and new applications in antiferromagnetic spintronics.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Rational design of photosynthetic reaction center protein maquettes

New technologies for efficient solar-to-fuel energy conversion will help facilitate a global shift from dependence on fossil fuels to renewable energy. Nature uses photosynthetic reaction centers to convert photon energy into a cascade of electron-transfer reactions that eventually produce chemical fuel. The design of new reaction centers de novo deepens our understanding of photosynthetic charge separation and may one day allow production of biofuels with higher thermodynamic efficiency than natural photosystems. Recently, we described the multi-step electron-transfer activity of a designed reaction center maquette protein (the RC maquette), which can assemble metal ions, tyrosine, a Zn tetrapyrrole, and heme into an electron-transport chain. Here, we detail our modular strategy for rational protein design and show that the intended RC maquette design agrees with crystal structures in various states of assembly. A flexible, dynamic apo-state collapses by design into a more ordered holo-state upon cofactor binding. Crystal structures illustrate the structural transitions upon binding of different cofactors. Spectroscopic assays demonstrate that the RC maquette binds various electron donors, pigments, and electron acceptors with high affinity. We close with a critique of the present RC maquette design and use electron-tunneling theory to envision a path toward a designed RC with a substantially higher thermodynamic efficiency than natural photosystems.

09 BIOMASS FUELS↗
DOE OSTI2024

Indications of flat bands driving the δ to α volume collapse of plutonium

On cooling from the melt, plutonium (Pu) undergoes a series of structural transformations accompanied by a ≈ 28% reduction in volume from its δ phase to its α phase at low temperatures. While Pu’s partially filled 5 f -electron shells are known to be involved, their precise role in the transformations has remained unclear. By using calorimetry measurements on α -Pu and gallium-stabilized δ -Pu combined with resonant ultrasound and X-ray scattering data to account for the anomalously large softening of the lattice with temperature, we show here that the difference in electronic entropy between the α and δ phases dominates over the difference in phonon entropy. Rather than finding an electronic specific heat characteristic of broad f -electron bands in α -Pu, as might be expected to occur within a Kondo collapsed phase in analogy with cerium, we find it to be indicative of flatter subbands. An important role played by Pu’s 5 f electrons in the formation of its larger unit cell α phase comprising inequivalent lattice sites and varying bond lengths is therefore suggested.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS1979

The growth of aspherical structure in the universe - Is the Local Supercluster an unusual system

The growth and subsequent collapse of homogeneous ellipsoidal perturbations in a uniform expanding background is considered as a simple model for the formation of large-scale aspherical structures in the observed universe. Numerical calculations of the evolution of such perturbations turn out to be well described by an approximate analytic solution of the equations of motion, and simple relationships are found between the initial shape of a perturbation and its shape and kinematic properties at the time of collapse. Perturbations do not change their shape significantly until they reach a density contrast of order unity. As a result, structures with the kinematic properties of the Local Supercluster should form much more commonly in a low-density universe than in a flat universe. The homogeneity of the local Hubble flow, the motion of the Milky Way with respect to the microwave background, and the flattening of the Local Supercluster can be successfully accounted for by these models, provided that the initial perturbation is sufficiently flattened. Viable models are obtained only if the ratio of the lengths of the two smaller axes of the initial perturbation is at least 3:1 in an Einstein-de Sitter universe or at least 1.8:1 in a universe for which the density parameter (Omega) is of order 0.1, when the protocluster pancakes.

White, S. D. M.↗
DOE OSTI2024

Indications of flat bands driving the δ to α volume collapse of plutonium

On cooling from the melt, plutonium (Pu) undergoes a series of structural transformations accompanied by a ≈ 28% reduction in volume from its δ phase to its α phase at low temperatures. While Pu’s partially filled 5f -electron shells are known to be involved, their precise role in the transformations has remained unclear. By using calorimetry measurements on α-Pu and gallium-stabilized δ-Pu combined with resonant ultrasound and X-ray scattering data to account for the anomalously large softening of the lattice with temperature, we show here that the difference in electronic entropy between the α and δ phases dominates over the difference in phonon entropy. Rather than finding an electronic specific heat characteristic of broad $f$-electron bands in α-Pu, as might be expected to occur within a Kondo collapsed phase in analogy with cerium, we find it to be indicative of flatter subbands. An important role played by Pu’s 5$f$ electrons in the formation of its larger unit cell α phase comprising inequivalent lattice sites and varying bond lengths is therefore suggested.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Structure Factors for Hot Neutron Matter from Ab Initio Lattice Simulations with High-Fidelity Chiral Interactions

We present the first ab initio lattice calculations of spin and density correlations in hot neutron matter using high-fidelity interactions at next-to-next-to-next-to-leading order in chiral effective field theory. These correlations have a large impact on neutrino heating and shock revival in core-collapse supernovae and are encapsulated in functions called structure factors. Unfortunately, calculations of structure factors using high-fidelity chiral interactions were well out of reach using existing computational methods. In this Letter, we solve the problem using a computational approach called the rank-one operator (RO) method. The RO method is a general technique with broad applications to simulations of fermionic many-body systems. It solves the problem of exponential scaling of computational effort when using perturbation theory for higher-body operators and higher-order corrections. Using the RO method, we compute the vector and axial static structure factors for hot neutron matter as a function of temperature and density. Here, the ab initio lattice results are in good agreement with virial expansion calculations at low densities but are more reliable at higher densities. Random phase approximation codes used to estimate neutrino opacity in core-collapse supernovae simulations can now be calibrated with ab initio lattice calculations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Hydrostatic and Uniaxial Pressure Tuning of Iron-Based Superconductors: Insights into Superconductivity, Magnetism, Nematicity, and Collapsed Tetragonal Transitions

Iron-based superconductors are well-known for their intriguing phase diagrams, which manifest a complex interplay of electronic, magnetic and structural degrees of freedom. Among the phase transitions observed are superconducting, magnetic, and several types of structural transitions, including a tetragonal-to-orthorhombic and a collapsed-tetragonal transition. In particular, the widely-observed tetragonal-to-orthorhombic transition is believed to be a result of an electronic order that is coupled to the crystalline lattice and is, thus, referred to asnematic transition. Nematicity is therefore a prominent feature of these materials, which signals the importance of the coupling of electronic and lattice properties. Correspondingly, these systems are particularly susceptible to tuning via pressure (hydrostatic, uniaxial, or some combination). We review efforts to probe the phase diagrams of pressure-tuned iron-based superconductors, with a strong focus on our own recent insights into the phase diagrams of several members of this mate-rial class under hydrostatic pressure. These studies on FeSe, Ba(Fe 1-x Co x ) 2 As 2 , Ca(Fe 1-x Co x ) 2 As 2 and CaK(Fe 1-x Ni x ) 4 As 4 were, to a significant extent, made possible by advances of what measurements can be adapted to the use under differing pressure environments. We point out the potential impact of these tools for the study of the wider class of strongly correlated electron systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Large-scale reactive thermoset printing: Complex interactions between temperature evolution, viscosity, and cure shrinkage

Thermoset composites are strong candidates for large-scale material extrusion additive manufacturing (AM). However, uncured thermoset composites become unstable as print height increases. Here, chemical initiation of vinyl ester immediately before deposition was used to suppress collapse and enable large-scale thermoset printing. Structural stability was assessed by printing thin walls at various layer times and monitoring thermal gradients with an infrared camera. Stable printing was observed at a layer time of 4.50 min, approximately half the gel time of the material (8 min). Self-weight collapse occurred at short layer time (0.68 min), whereas warpage occurred at long layer time (6.50 min). Here, a new behavior was discovered at intermediate layer time (2.25 min) where the heat generated by the reaction causes new, un-gelled layers to flow. Forced convection eliminates this behavior, stabilizing the 2.25-min layer time print. These findings motivated development of a less exothermic material system, which was used to print a large-scale mold and demonstrate the value of this understanding. By presenting these challenges of large-scale reactive thermoset AM for the first time, this work motivates focused studies of the complex interplay between rheological, thermal, and chemical behaviors to improve the feasibility of large-scale thermoset AM. Tensile properties of the printed material were also measured. Longitudinal and transverse elastic moduli are 3.79 and 2.95 GPa, respectively, and corresponding tensile strengths are 36.11 and 18.83 MPa. The glass transition temperature is 93.13 °C.

36 MATERIALS SCIENCE↗
NASA NTRS1992

Variation in multiring basic structures as a function of impact angle

Previous studies have demonstrated that the impact process in the laboratory varies as a function of impact angle. This variation is attributed to changes in energy partitioning and projectile failure during the impact and, in simple craters, produces a sequence of progressively smaller and more asymmetric crater forms as impact angle decreases from approximately 20 degrees. Variations in impact angle can produce differences in the appearance of multiring impact basins. Comparisons of Orientale to the more oblique impact structure at Crisium also suggests that these differences primarily reflect the degree of cavity collapse. The relative changes in massif ring topography, basin scarp relief, and the distribution of peripheral mare units are consistent with a reduction in degree of cavity collapse with decreasing impact angle. The prominent uprange basin scarps and the restriction of tectonically derived peripheral mare units along uprange ring structures also may indicate an uprange enhancement of failure during cavity collapse. Finally, although basin ring faults appear to be preferred pathways for mare volcanism, fault-controlled peripheral mare volcanism occurs most readily uprange of an oblique impact; elsewhere such volcanism apparently requires superposition of an impact structure on the ring fault.

Wichman, R. W.↗
DOE OSTI2020

Dense Seismic Array Study of a Legacy Underground Nuclear Test at the Nevada National Security Site

The complex postdetonation geologic structures that form after an underground nuclear explosion are difficult to constrain because increased heterogeneity around the damage zone affects seismic waves that propagate through the explosion site. Generally, a vertical rubble-filled structure known as a chimney is formed after an underground nuclear explosion that is composed of debris that falls into the subsurface cavity generated by the explosion. Compared with chimneys that collapse fully, leaving a surface crater, partially collapsed chimneys can have remnant subsurface cavities left in place above collapsed rubble. The 1964 nuclear test HADDOCK, conducted at the Nevada test site (now the Nevada National Security Site), formed a partially collapsed chimney with no surface crater. Understanding the subsurface structure of these features has significant national security applications, such as aiding the study of suspected underground nuclear explosions under a treaty verification. In this study, we investigated the subsurface architecture of the HADDOCK legacy nuclear test using hybrid 2D–3D active source seismic reflection and refraction data. The seismic data were acquired using 275 survey shots from the Seismic Hammer (a 13,000 kg weight drop) and 65 survey shots from a smaller accelerated weight drop, both recorded by ~1000 three-component 5 Hz geophones. First-arrival, P-wave tomographic modeling shows a low-velocity anomaly at ~200 m depth, likely an air-filled cavity caused by partial collapse of the rock column into the temporary postdetonation cavity. A high-velocity anomaly between 20 and 60 m depth represents spall-related compaction of the shallow alluvium. Hints of low velocities are also present near the burial depth (~364 m). The reflection seismic data show a prominent subhorizontal reflector at ~300 m depth, a short-curved reflector at ~200 m, and a high-amplitude reflector at ~50 m depth. Comparisons of the reflection sections to synthetic data and borehole stratigraphy suggest that these features correspond to the alluvium–tuff contact, the partial collapse cavity, and the spalled layer, respectively.

58 GEOSCIENCES↗
DOE OSTI2026

A curated benchmark for cofolding models on kinase conformational states

Abstract Protein kinases are critical drug targets, requiring therapeutics that can modulate their active and inactive conformational states. While cofolding models can generate global folds directly from kinase sequences and ligand SMILES strings, these models have not yet been tested on their ability to recover ligand-induced-fit conformational states of the kinase proteins. Here, we introduce KinConfBench, a curated benchmark of 2225 high-quality human kinase chains to evaluate the ability of four state-of-the-art cofolding models—Boltz-2, Chai-1, Protenix, and RoseTTAFold-All-Atom—to recover both canonical and rare conformational states. We show that geometric success metrics of a ligand pose in the active site do not correlate strongly with the correct kinase conformational state, motivating a new set of dynamical benchmarks for assessing cofolding models. While all four cofolding models achieve ~60–80% prediction accuracy for kinase conformational classification, they exhibit severe mode collapse when performing multiple inferences, show negligible structural diversity in sampling induced-fit motions, and display a prevalent “apo-drift” in which most cofolding models predominantly predict the kinase to be in its ligand-free state. Our results highlight that capturing ligand-induced protein conformational diversity, not just geometric fit, is critical for next-generation structure-based drug discovery.

Sun, Kunyang↗
DOE OSTI2022

Freestanding high-aspect-ratio gold masks for low-energy, phase-based x-ray microscopy

High-resolution, x-ray phase contrast microscopy, a key technique with promising potential in biomedical imaging and diagnostics, is based on narrow-slit high-aspect-ratio gold gratings. Here we present the development, fabrication details, and experimental testing of the freestanding 10 μm thick gold membrane masks with an array of 0.9–1.5 μm void slit apertures for a novel low-energy x-ray microscope. The overall mask size is 4 mm × 4 mm, with a grating pitch of 7.5 μm, 6.0–6.6 μm wide gold bars are supported by 3 μm wide crosslinks at 400 μm intervals. The fabrication process is based on gold electroplating into a silicon mold coated with various thin films to form a voltage barrier, plating base, and sacrificial layer, followed by the mold removal to obtain the freestanding gold membrane with void slit apertures. We discuss key aspects for the materials and processes, including gold structures homogeneity, residual stresses, and prevention of collapsing of the grid elements. We further demonstrate the possibility to obtain high-resolution, high contrast 2D images of biological samples using an incoherent, rotating anode x-ray tube.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2023

Constraints on late-forming exploding black holes

Black holes can be produced in collapse of small-scale dark matter structures, which can happen at any time from the early to present-day Universe. Microstructure black holes (MSBHs) can have a wide range of masses. Here, small MSBHs evaporate via Hawking radiation with lifetimes shorter than the age of the Universe, but they are not subject to the usual early-Universe bounds on the abundance of small primordial black holes. We investigate the possible signal of such a population of exploding, late-forming black holes, constraining their abundance with observations from diffuse extragalactic gamma- and x-ray sources, the Galactic Center, and dwarf spheroidal galaxies.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Near-room-temperature ferromagnetic ordering in the pressure-induced collapsed-tetragonal phase in SrC⁢o 2 ⁢P 2

We present high-pressure electrical transport, magnetization, and single-crystal x-ray diffraction data on SrC⁢o 2 ⁢P 2 single crystals, revealing a transition from the uncollapsed tetragonal (ucT) to the collapsed tetragonal (cT) phase >∼10 GPa. This structural transition is accompanied by ferromagnetic (FM) ordering with a Curie temperature up to 260 K. First-principles-based density functional theory calculations show that there is a first-order transition between ucT and cT phases, with an onset ∼10 GPa as well as the appearance of FM ordering in the cT phase. Above ∼30 GPa, the experimental signatures of the magnetic ordering vanish in a first-order-like manner, consistent with the theoretical calculation results, indicating that SrC⁢o 2 ⁢P 2 is another example of the avoidance of quantum criticality in FM intermetallic compounds with almost room-temperature critical temperature. SrC⁢o 2 ⁢P 2 provides clear evidence that the structural, electronic, and magnetic properties associated with the cT transition are strongly entangled and are not only qualitatively captured by our first-principles-based calculations but are quantitatively reproduced as well.

density functional theory↗
DOE OSTI2025

Skyrmion-skyrmionium phase separation and laning transitions via spin-orbit torque currents

Many driven binary systems can exhibit laning transitions when the two species have different mobilities, such as colloidal particles with opposite charges in electric fields. Another example is pedestrian or active-matter systems, where particles moving in opposite directions form a phase-separated state that enhances the overall mobility. In this work, we use atomistic simulations to demonstrate that mixtures of skyrmions and skyrmioniums also exhibit pattern formation and laning transitions. Skyrmions move more slowly and at a finite skyrmion Hall angle compared to skyrmioniums, which move faster and without a skyrmion Hall effect. At low drives, the system forms a partially jammed phase where the skyrmioniums are dragged by the surrounding skyrmions, resulting in a finite angle of motion for the skyrmioniums. At higher drives, the system transitions into a laned state, but unlike colloidal systems, the lanes in the skyrmion-skyrmionium mixture are tilted relative to the driving direction due to the intrinsic skyrmion Hall angle. In the laned state, the skyrmionium angle of motion is reversed when it aligns with the tilted lane structure. At even higher drives, the skyrmioniums collapse into skyrmions. Below a critical skyrmion density, both textures can move independently with few collisions, but above this density, the laning state disappears entirely, and the system transitions to a skyrmion-only state. We map out the velocity and Hall responses of the different textures and identify three distinct phases: partially jammed, laned, and skyrmion-only moving crystal states. In conclusion, we compare our results to recent observations of tilted laning phases in pedestrian flows, where chiral symmetry breaking in the particle interactions leads to similar behavior.

36 MATERIALS SCIENCE↗