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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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423 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Thermodynamics of Liquid Uranium from Atomistic and Ab Initio Modeling

We present thermodynamic properties for liquid uranium obtained from classical molecular dynamics (MD) simulations and the first-principles theory. The coexisting phases method incorporated within MD modeling defines the melting temperature of uranium in good agreement with the experiment. The calculated melting enthalpy is in agreement with the experimental range. Classical MD simulations show that ionic contribution to the total specific heat of uranium does not depend on temperature. The density of states at the Fermi level, which is a crucial parameter in the determination of the electronic contribution to the total specific heat of liquid uranium, is calculated by ab initio all electron density functional theory (DFT) formalism applied to the atomic configurations generated by classical MD. The calculated specific heat of liquid uranium is compared with the previously calculated specific heat of solid γ-uranium at high temperatures. The liquid uranium cannot be supercooled below T sc ≈ 800 K or approximately about 645 K below the calculated melting point, although, the self-diffusion coefficient approaches zero at T D ≈ 700 K. Uranium metal can be supercooled about 1.5 times more than it can be overheated. The features of the temperature hysteresis are discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Nanopores with dynamic pore opening diameter

Solid state nanopores have emerged as model systems for understanding transport properties on the nanoscale. They serve as templates for both preparing mimics of biological channels and designing biological sensors. Unlike their biological inspirations, the majority of nanopores prepared thus far, however, have been structurally static devices such that the pore opening diameter is fixed. If we could prepare nanopores whose opening diameter fluctuated in time with controlled amplitude at known locations in the pore, we could create ionic memristors as well as achieve new transport modes. Here we present ∼10 nm diameter single nanopores drilled through a 10 nm thick gold layer positioned on top of a 30 nm thick silicon nitride film. Two types of devices were prepared; one containing single stranded DNA and the other containing hairpin DNA attached to the discrete layer of gold using thiol chemistry. When an external electric field was applied across a nanopore with single stranded DNA, the nanoconfined DNA molecules exhibited steric and electrical constraints that led to memristor-like behavior in the current–voltage curves. The degree of hysteresis was controlled by salt concentration, magnitude of voltage and pore diameter. In contrast, nanopores containing DNA hairpins conducted similar currents in forward and reverse bias in agreement with the rigidity of the hairpin molecule. The experiments are explained by Brownian dynamics simulations that reveal voltage and salt concentration induced changes in DNA extension. The degree of DNA extension was also found to be dependent on the location of the molecules along the pore axis. The nanopores presented here provide the first steps towards preparation of non-equilibrium nanopore systems.

Vlassiouk, Ivan [ORNL] (ORCID:0000000254940386)↗
DOE OSTI2020

Tunable correlated Chern insulator and ferromagnetism in a moiré superlattice

Studies of two-dimensional electron systems in a strong magnetic field revealed the quantum Hall effect, a topological state of matter featuring a finite Chern number C and chiral edge states. Haldane later theorized that Chern insulators with integer quantum Hall effects could appear in lattice models with complex hopping parameters even at zero magnetic field. The ABC-trilayer graphene/hexagonal boron nitride (ABC-TLG/hBN) moiré superlattice provides an attractive platform with which to explore Chern insulators because it features nearly flat moiré minibands with a valley-dependent, electrically tunable Chern number. In this work, we report the experimental observation of a correlated Chern insulator in an ABC-TLG/hBN moiré superlattice. We show that reversing the direction of the applied vertical electric field switches the moiré minibands of ABC-TLG/hBN between zero and finite Chern numbers, as revealed by large changes in magneto-transport behaviour. For topological hole minibands tuned to have a finite Chern number, we focus on quarter filling, corresponding to one hole per moiré unit cell. The Hall resistance is well quantized at h/2e 2 (where h is Planck’s constant and e is the charge on the electron), which implies C = 2, for a magnetic field exceeding 0.4 tesla. The correlated Chern insulator is ferromagnetic, exhibiting substantial magnetic hysteresis and a large anomalous Hall signal at zero magnetic field. Finally, our discovery of a C = 2 Chern insulator at zero magnetic field should open up opportunities for discovering correlated topological states, possibly with topological excitations, in nearly flat and topologically nontrivial moiré minibands.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Bayesian Active Learning for Scanning Probe Microscopy: From Gaussian Processes to Hypothesis Learning

Recent progress in machine learning methods and the emerging availability of programmable interfaces for scanning probe microscopes (SPMs) have propelled automated and autonomous microscopies to the forefront of attention of the scientific community. However, enabling automated microscopy requires the development of task-specific machine learning methods, understanding the interplay between physics discovery and machine learning, and fully defined discovery workflows. This, in turn, requires balancing the physical intuition and prior knowledge of the domain scientist with rewards that define experimental goals and machine learning algorithms that can translate these to specific experimental protocols. Here, we discuss the basic principles of Bayesian active learning and illustrate its applications for SPM. We progress from the Gaussian process as a simple data-driven method and Bayesian inference for physical models as an extension of physics-based functional fits to more complex deep kernel learning methods, structured Gaussian processes, and hypothesis learning. These frameworks allow for the use of prior data, the discovery of specific functionalities as encoded in spectral data, and exploration of physical laws manifesting during the experiment. Here, the discussed framework can be universally applied to all techniques combining imaging and spectroscopy, SPM methods, nanoindentation, electron microscopy and spectroscopy, and chemical imaging methods and can be particularly impactful for destructive or irreversible measurements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Much stronger tundra methane emissions during autumn-freeze than spring-thaw

Warming in the Arctic has been more apparent in the non-growing season than in the typical growing season. In this context, methane (CH 4 ) emissions in the non-growing season, particularly in the shoulder seasons, account for a substantial proportion of the annual budget. However, CH 4 emissions in spring and autumn shoulders are often underestimated by land models and measurements due to limited data availability and unknown mechanisms. This study investigates CH 4 emissions during spring thaw and autumn freeze using eddy covariance CH 4 measurements from three Arctic sites with multi-year observations. We find that the shoulder seasons contribute to about a quarter (25.6±2.3%, mean ± standard deviation) of annual total CH 4 emissions. Our study highlights the three to four times higher contribution of autumn freeze CH 4 emission to total annual emission than that of spring thaw. Autumn freeze exhibits significantly higher CH 4 flux (0.88±0.03 mg m -2 h -1 ) than spring thaw (0.48±0.04 mg m -2 h -1 ). The mean duration of autumn freeze (58.94±26.39 days) is significantly longer than that of spring thaw (20.94±7.79 days), which predominates the much higher cumulative CH 4 emission during autumn freeze (1212.31±280.39 mg m -2 yr -1 ) than that during spring thaw (307.39±46.11 mg m -2 yr -1 ). Near-surface soil temperatures cannot completely reflect the freeze-thaw processes in deeper soil layers and appears to have a hysteresis effect on CH 4 emissions from early spring thaw to late autumn freeze. Therefore, it is necessary to consider commonalities and differences in CH 4 emissions during spring thaw versus autumn freeze to accurately estimate CH 4 source from tundra ecosystems for evaluating carbon-climate feedback in Arctic.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Short-Term Inhibition and Long-Term Enhancement of Irreversible Trace Metal Binding to Goethite in Multi-Metal Systems

Iron (oxyhydr)oxide minerals are important sorbents of trace metals in aquatic environments. Adsorption–desorption hysteresis has been documented for trace metals after aging, suggesting that they become incorporated over time. We previously found that ion size controls the extent of irreversible metal binding of single metals to goethite. In this study, we evaluate how the presence of multiple metals influences irreversible binding. Mixed Ni–Zn and Ni–Cd solutions were aged with goethite at pH 7 for 2 days, 30 days, and 60 days, after which isotope exchange experiments were performed to assess the lability of the adsorbed metal pools. After 2 days of aging, Ni and Cd in mixed-metal systems were more labile than in single-metal systems, indicating that competitive adsorption may partially block irreversible binding on short time scales. After 60 days, all three metals had larger irreversibly bound fractions than in single-metal systems. X-ray absorption near-edge structure (XANES) spectroscopy indicates that irreversibly bound fractions correlate with incorporation into goethite. This study demonstrates that pools of coadsorbed metals are bioaccessible on a time scale of minutes. Cooperative effects promote the structural sequestration of even large trace metals, causing reactive transport models to likely overpredict metal mobility. Long-term metal entrapment processes hinder micronutrient availability, impact contaminant sequestration and critical mineral recovery, and yield complex pathways through which metal solubilization may be enhanced or hindered during redox cycling.

58 GEOSCIENCES↗
NASA NTRS2010

NASA Tech Briefs, May 2010

Topics covered include: Instrument for Analysis of Greenland's Glacier Mills Cryogenic Moisture Apparatus; A Transportable Gravity Gradiometer Based on Atom Interferometry; Three Methods of Detection of Hydrazines; Crossed, Small-Deflection Energy Analyzer for Wind/Temperature Spectrometer; Wavefront Correction for Large, Flexible Antenna Reflector; Novel Micro Strip-to-Waveguide Feed Employing a Double-Y Junction; Thin-Film Ferro Electric-Coupled Microstripline Phase Shifters With Reduced Device Hysteresis; Two-Stage, 90-GHz, Low-Noise Amplifier; A 311-GHz Fundamental Oscillator Using InP HBT Technology; FPGA Coprocessor Design for an Onboard Multi-Angle Spectro-Polarimetric Imager; Serrating Nozzle Surfaces for Complete Transfer of Droplets; Turbomolecular Pumps for Holding Gases in Open Containers; Triaxial Swirl Injector Element for Liquid-Fueled Engines; Integrated Budget Office Toolbox; PLOT3D Export Tool for Tecplot; Math Description Engine Software Development Kit; Astronaut Office Scheduling System Software; ISS Solar Array Management; Probabilistic Structural Analysis Program; SPOT Program; Integrated Hybrid System Architecture for Risk Analysis; System for Packaging Planetary Samples for Return to Earth; Offset Compound Gear Drive; Low-Dead-Volume Inlet for Vacuum Chamber; Simple Check Valves for Microfluidic Devices; A Capillary-Based Static Phase Separator for Highly Variable Wetting Conditions; Gimballing Spacecraft Thruster; Finned Carbon-Carbon Heat Pipe with Potassium Working Fluid; Lightweight Heat Pipes Made from Magnesium; Ceramic Rail-Race Ball Bearings; Improved OTEC System for a Submarine Robot; Reflector Surface Error Compensation in Dual-Reflector Antennas; Enriched Storable Oxidizers for Rocket Engines; Planar Submillimeter-Wave Mixer Technology with Integrated Antenna; Widely Tunable Mode-Hop-Free External-Cavity Quantum Cascade Laser; Non-Geiger-Mode Single-Photon Avalanche Detector with Low Excess Noise; Using Whispering-Gallery-Mode Resonators for Refractometry; RF Device for Acquiring Images of the Human Body; Reactive Collision Avoidance Algorithm; Fast Solution in Sparse LDA for Binary Classification; Modeling Common-Sense Decisions in Artificial Intelligence; Graph-Based Path-Planning for Titan Balloons; Nanolaminate Membranes as Cylindrical Telescope Reflectors; Air-Sea Spray Airborne Radar Profiler Characterizes Energy Fluxes in Hurricanes; Large Telescope Segmented Primary Mirror Alignment; and Simplified Night Sky Display System.

Source record↗
DOE OSTI2025

Magnetic Properties Tuning via Broad Range Site Deficiency in Square Net Material UCu x Bi 2

HfCuSi 2 -type pnictogen compounds have recently been shown to be a versatile platform for designing materials with topologically nontrivial band structures. However, these phases require strict control over the electron count to tune the Fermi level, which can only be achieved in compositions with A 2+ M 2+ Pn 2 and A 3+ M + Pn 2 (A = lanthanides, M = transition metals, Pn = pnictogens P–Bi) charge distribution. While such lanthanide compounds have been thoroughly studied as candidate magnetic topological materials, their heavy element analogs with uranium and bismuth remain largely underexplored. In this report, we present the synthesis of UCu x Bi 2 single crystals and study their magnetic properties. Detailed structural analysis revealed that flux-grown crystals always form as a site-deficient UCu x Bi 2 composition, where x varies between 0.20 and 0.64. Magnetic property measurements revealed a dependence of the magnetic coupling on the Cu site deficiency, linearly changing the Néel temperature from 51 K for UCu 0.60 Bi 2 to 118 K for UCu 0.30 Bi 2 . Moreover, higher Cu concentration promotes a metamagnetic transition in highly magnetically anisotropic UCu 0.60 Bi 2 single crystals. We show that DFT calculations can successfully model site deficiency in the UCu x Sb 2 and UCu x Bi 2 systems. This work paves the way toward using the site deficiency to tune the Fermi level in more ubiquitous A 3+ M 2+ x Pn 2 phases, which previously have not been considered topological candidate materials due to unfavorable electron count.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2001

Numerical Simulation of an Enclosed Laminar Jet Diffusion Flame in Microgravity Environment: Comparison with ELF Data

Enclosed diffusion flames are commonly found in practical combustion systems, such as the power-plant combustor, gas turbine combustor, and jet engine after-burner. In these systems, fuel is injected into a duct with a co-flowing or cross-flowing air stream. The diffusion flame is found at the surface where the fuel jet and oxygen meet, react, and consume each other. In combustors, this flame is anchored at the burner (i.e., fuel jet inlet) unless adverse conditions cause the flame to lift off or blow out. Investigations of burner stability study the lift off, reattachment, and blow out of the flame. Flame stability is strongly dependent on the fuel jet velocity. When the fuel jet velocity is sufficiently low, the diffusion flame anchors at the burner rim. When the fuel jet velocity is increased, the flame base gradually moves downstream. However, when the fuel jet velocity increases beyond a critical value, the flame base abruptly jumps downstream. When this "jump" occurs, the flame is said to have reached its lift-off condition and the critical fuel jet velocity is called the lift-off velocity. While lifted, the flame is not attached to the burner and it appears to float in mid-air. Flow conditions are such that the flame cannot be maintained at the burner rim despite the presence of both fuel and oxygen. When the fuel jet velocity is further increased, the flame will eventually extinguish at its blowout condition. In contrast, if the fuel jet velocity of a lifted flame is reduced, the flame base moves upstream and abruptly returns to anchor at the burner rim. The fuel jet velocity at reattachment can be much lower than that at lift off, illustrating the hysteresis effect present in flame stability. Although there have been numerous studies of flame stability, the controlling mechanisms are not well understood. This uncertainty is described by Pitts in his review of various competing theories of lift off and blow out in turbulent jet diffusion flames. There has been some research on the stability of laminar flames, but most studies have focused on turbulent flames. It is also well known that the airflow around the fuel jet can significantly alter the lift off, reattachment and blow out of the jet diffusion flame. Buoyant convection is sufficiently strong in 1-g flames that it can dominate the flow-field, even at the burner rim. In normal-gravity testing, it is very difficult to delineate the effects of the forced airflow from those of the buoyancy-induced flow. Comparison of normal-gravity and microgravity flames provides clear indication of the influence of forced and buoyant flows on the flame stability. The overall goal of the Enclosed Laminar Flames (ELF) investigation (STS-87/USMP-4 Space Shuttle mission, November to December 1997) is to improve our understanding of the effects of buoyant convection on the structure and stability of co-flow diffusion flame, e.g., see http://zeta.lerc.nasa.gov/expr/elf.htm. The ELF hardware meets the experiment hardware limit of the 35-liter interior volume of the glovebox working area, and the 180x220-mm dimensions of the main door. The ELF experiment module is a miniature, fan-driven wind tunnel, equipped with a gas supply system. A 1.5-mm diameter nozzle is located on the duct's flow axis. The cross section of the duct is nominally a 76-mm square with rounded corners. The forced air velocity can be varied from about 0.2 to 0.9 m/s. The fuel flow can be set as high as 3 std. cubic centimeter (cc) per second, which corresponds to a nozzle exit velocity of up to 1.70 m/s. The ELF hardware and experimental procedure are discussed in detail in Brooker et al. The 1-g test results are repeated in several experiments following the STS-87 Mission. The ELF study is also relevant to practical systems because the momentum-dominated behavior of turbulent flames can be achieved in laminar flames in microgravity. The specific objectives of this paper are to evaluate the use reduced model for simulation of flame lift-off and blowout.

Jia, Kezhong↗