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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 1,711 records · Page 95
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Alfvén eigenmode-driven zonal modes saturate and heat thermal ions by cross-scale interactions

In scenarios where a sustained energetic particle source strongly drives toroidal Alfvén eigenmodes (TAE), and phase-space transport is insufficient to saturate TAE, this novel theory of TAE-zonal mode (ZM)-turbulence—self-regulated by cross-scale interactions (including collisionless ZF damping) – merits consideration. Zonal modes are driven by Reynolds and Maxwell stresses, without the onset of modulational instability. TAE evolution in the presence of ZMs conserves energy and closes the system feedback loop. The saturated zonal shears can be sufficient to suppress ambient drift-ion temperature gradient (ITG) turbulence, achieving an enhanced core confinement regime. The saturated state is regulated by linear and turbulent zonal flow drag. This regulation leads to bursty TAE spectral oscillations, which overshoot while approaching saturation. Heating by both collisional and collisionless ZM damping deposits alpha particle energy into the thermal plasma, achieving effective alpha channeling. This theory offers a mechanism for EP-induced transport barrier formation, and predicts a novel thermal ion heating mechanism.

ITB↗
DOE OSTI2025

Unification of finite symmetries in the simulation of many-body systems on quantum computers

Symmetry is fundamental in the description and simulation of quantum systems. Leveraging symmetries in classical simulations of many-body quantum systems can result in significant overhead due to the exponentially growing size of some symmetry groups as the number of particles increases. Quantum computers hold the promise of achieving exponential speedup in simulating quantum many-body systems; however, a general method for utilizing symmetries in quantum simulations has not yet been established. In this work, we present a unified framework for incorporating symmetry group transforms on quantum computers to simulate many-body systems. The core of our approach lies in the development of efficient quantum circuits for symmetry-adapted projection onto irreducible representations of a group or pairs of commuting groups. We provide resource estimations for common groups, including the cyclic and permutation groups. Our algorithms demonstrate the capability to prepare coherent superpositions of symmetry-adapted states and to perform quantum evolution across a wide range of models in condensed-matter physics and ab initio electronic structure in quantum chemistry. Specifically, we execute a symmetry-adapted quantum subroutine for small molecules in first-quantization on noisy hardware and demonstrate the emulation of symmetry-adapted quantum phase estimation for preparing coherent superpositions of quantum states in various irreducible representations of a symmetry group. In addition, we present a discussion of open problems regarding treating symmetries in digital quantum simulations of many-body systems, paving the way for future systematic investigations into leveraging symmetries quantumly for practical quantum advantage. The broad applicability and rigorous resource estimation for symmetry transformations make our framework appealing for achieving provable quantum advantage on fault-tolerant quantum computers, especially for symmetry-related properties.

quantum algorithms↗
DOE OSTI2022

Boiling and cavitation caused by transient heat transfer in superfluid helium-4

Superfluid helium-4 (He II) has been widely utilized as a coolant in various scientific and engineering applications due to its superior heat transfer capability. An important parameter required in the design of many He II based cooling systems is the peak heat flux $q^*$, which refers to the threshold heat flux above which boiling spontaneously occurs in He II. Past experimental and numerical studies showed that $q^*$ increases when the heating time $t_h$ is reduced, which leads to an intuitive expectation that very high $q^*$ may be achievable at sufficiently small $t_h$. Knowledge on how $q^*$ actually behaves at small $t_h$ is important for applications such as laser ablation in He II. Furthermore we present a numerical study on the evolution of the thermodynamic state of the He II in front of a planar heater by solving the He II two-fluid equations of motion. For an applied heat flux, we determine the heating time beyond which the He II near the heater transits to the vapor phase. As such, a curve correlating $q^*$ and $t_h$ can be obtained, which nicely reproduces some relevant experimental data. Surprisingly, we find that there exists a critical peak heat flux $q^*_c$, above which boiling occurs nearly instantaneously regardless of $t_h$. We reveal that the boiling in this regime is essentially cavitation caused by the combined effects of the first-sound and the second-sound waves in He II. Based on this physical picture, an analytical model for $q^*_c$ is developed, which reproduces the simulated $q^*_c$ values at various He II bath temperatures and hydrostatic head pressures. This work represents a major progress in our understanding of transient heat transfer in He II.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Modeling Dust Production, Growth, and Destruction in Reionization-era Galaxies with the CROC Simulations: Methods and Parameter Exploration

We introduce a model for the explicit evolution of interstellar dust in a cosmological galaxy formation simulation. We post-process a simulation from the Cosmic Reionization on Computers project, integrating an ordinary differential equation for the evolution of the dust-to-gas ratio along pathlines in the simulation sampled with a tracer particle technique. This model incorporates the effects of dust grain production in asymptotic giant branch star winds and supernovae, grain growth due to the accretion of heavy elements from the gas phase of the interstellar medium, and grain destruction due to thermal sputtering in the high-temperature gas of supernova remnants due to thermal sputtering. A main conclusion of our analysis is the importance of a carefully chosen dust destruction model, for which different reasonable parameterizations can predict very different values at the ∼100 pc resolution of the interstellar medium (ISM) in our simulations. We run this dust model on the single most massive galaxy in a 10 h$^{−1}$ comoving megaparsec box, which attains a stellar mass of ∼2 × 10$^{9}$ M $_{⊙}$ by z = 5. We find that the model is capable of reproducing dust masses and dust-sensitive observable quantities broadly consistent with existing data from high-redshift galaxies. The total dust mass in the simulated galaxy is somewhat sensitive to parameter choices for the dust model, especially the timescale for grain growth due to accretion in the ISM. Consequently, observable quantity observations that can constrain galaxy dust masses at these epochs are potentially useful for placing constraints on dust physics.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Iridium Incorporation into MnO 2 for an Enhanced Electrocatalytic Oxygen Evolution Reaction

Here, we have investigated the structure and activity of electrocatalysts for the oxygen evolution reaction (OER) that had low loadings of Ir incorporated into the 2D layered MnO 2 , (birnessite, nominally δ-MnO 2 ) and the 3D MnO 2 (pyrolusite, β-MnO 2 ). The Ir-incorporated β-MnO 2 (Ir/β-MnO 2 ) electrocatalysts were prepared for the first time via a thermally induced phase transition of δ-MnO 2 containing 16-22 wt% Ir. This phase transition of δ-MnO 2 to β-MnO 2 was facilitated by the presence of Ir in the structure, as both Ir in IrO 2 and Mn in β-MnO 2 could adopt a thermodynamically favored rutile structure. Extended X-ray absorption fine structure (EXAFS) of Ir/β-MnO 2 showed that the catalyst consisted of Ir substituted into the crystalline β-MnO 2 lattice. 22 wt% Ir/β-MnO 2 (60 μg Ir cm $\ ^{-2}_{geo}$) exhibited an OER overpotential (η) of 337 mV, lower than the η for commercial IrO 2 . This η was constant for 6 h, at 10 mA cm $\ ^{-2}_{geo}$ in 0.5 M H 2 SO 4 . EXAFS, high-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM) and X-ray absorption near edge structure (XANES) showed that 22 wt% Ir/β-MnO 2 had a strained structure containing ~41% Mn 3+ , an OER active species, along with a modified Ir bond covalency consisting of both Ir-O-Ir and Ir-O-Mn.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Evolution of titanium particle combustion in potassium perchlorate and air

Understanding titanium particle combustion processes is critical not only for characterizing existing pyrotechnic systems but also for creating new igniter designs. In order to characterize titanium particle combustion processes, morphologies, and temperatures, simultaneous spatially-resolved electric field holography and imaging pyrometry techniques were used to capture post-ignition data at up to 7 kHz. Due to the phase and thermal distortions present in the combustion cloud, traditional digital in-line holography techniques fail to capture accurate data. Here in this work, electric field holography techniques are used in order to cancel distortions and capture the three-dimensional spatial locations and diameters of the particles. In order to estimate the projected surface temperatures of the titanium particles, an imaging pyrometry method that ratios emission at 750 and 850 nm is utilized. Using these diagnostics, joint statistics are collected for particle size, morphology, velocity, and temperature. Results show that, early in the combustion process, the titanium particles are primarily oxidized by potassium perchlorate inside the igniter cup, resulting in projected surface temperatures near 3000 K. Later in the process, the particles interact with ambient air, resulting in lower surface temperatures around 2400 K and the formation of flame zones. These results are consistent with adiabatic flame temperature predictions as well as particle morphology observations of a titanium core with a TiO 2 surface. Late stage particle expansion, star fragmentation, and molten droplet breakup events are also observed using the time-resolved morphology and temperature diagnostics. These results illustrate the different stages of titanium particle combustion in pyrotechnic environments, which can be used to inform improvements in next-generation igniters.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Characterizing PM 2.5 Emissions and Temporal Evolution of Organic Composition from Incense Burning in a California Residence

The chemical composition of incense-generated organic aerosol in residential indoor air has received limited attention in Western literature. In this study, we conducted incense burning experiments in a single-family California residence during vacancy. Here, we report the chemical composition of organic fine particulate matter (PM 2.5 ), associated emission factors (EFs), and gas-particle phase partitioning for indoor semivolatile organic compounds (SVOCs). Speciated organic PM 2.5 measurements were made using two-dimensional gas chromatography coupled with high-resolution time-of-flight mass spectrometry (GC×GC-HR-ToF-MS) and semivolatile thermal desorption aerosol gas chromatography (SV-TAG). Organic PM 2.5 EFs ranged from 7 to 31 mg g –1 for burned incense and were largely comprised of polar and oxygenated species, with high abundance of biomass-burning tracers such as levoglucosan. Differences in PM 2.5 EFs and chemical profiles were observed in relation to the type of incense burned. Nine indoor SVOCs considered to originate from sources other than incense combustion were enhanced during incense events. Time-resolved concentrations of these SVOCs correlated well with PM 2.5 mass (R 2 > 0.75), suggesting that low-volatility SVOCs such as bis(2-ethylhexyl)phthalate and butyl benzyl phthalate partitioned to incense-generated PM 2.5 . Both direct emissions and enhanced partitioning of low-volatility indoor SVOCs to incense-generated PM 2.5 can influence inhalation exposures during and after indoor incense use.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Vibrational Dynamics and Phase Transitions of Hydrazine to 50 GPa

The high pressure behavior of hydrazine, N 2 H 4 , has been investigated to 50 GPa at room temperature using infrared and Raman spectroscopy to explore pressure induced phase transitions and changes in hydrogen bonding. Three solid–solid phase transitions were detected at 11, 21, and 32 GPa on room temperature compression through dramatic changes in the lattice vibration and N–H stretching regions with increasing pressure in both measurement techniques. The transition to phase IV, which appears at 32 GPa, exhibits increased hydrogen bonding with significant hysteresis, persisting to 9 GPa on decompression. This work presents a detailed analysis of the pressure dependence of mode shifts and calculations of mode Grüneisen parameters as well as a determination of an approximate thermodynamic Grüneisen parameter. We compare these results to the behavior of other small molecular materials such as ammonia and water and explore the evolution of hydrogen bonding in hydrazine toward the symmetrically hydrogen bonded state, which has previously been suggested by theoretical computations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

The Role of Alkalis in Orchestrating Uranyl-Peroxide Reactivity Leading to Direct Air Capture of Carbon Dioxide

Spectator ions have known and emerging roles in aqueous metal-cation chemistry, respectively directing solubility, speciation, and reactivity. Here, in this work, we isolate and structurally characterize the last two metastable members of the alkali uranyl triperoxide series, the Rb + and Cs + salts (Cs-U 1 and Rb-U 1 ). We document their rapid solution polymerization via small-angle X-ray scattering, which is compared to the more stable Li + , Na + and K + analogues. To understand the role of the alkalis, we also quantify alkali-hydroxide promoted peroxide deprotonation and decomposition, which generally exhibits increasing reactivity with increasing alkali size. Cs-U 1 , the most unstable of the uranyl triperoxide monomers, undergoes ambient direct air capture of CO 2 in the solid-state, converting to Cs 4 [U VI O 2 (CO 3 ) 3 ], evidenced by single-crystal X-ray diffraction, transmission electron microscopy, and Raman spectroscopy. We have attempted to benchmark the evolution of Cs-U 1 to uranyl tricarbonate, which involves a transient, unstable hygroscopic solid that contains predominantly pentavalent uranium, quantified by X-ray photoelectron spectroscopy. Powder X-ray diffraction suggests this intermediate state contains a hydrous derivative of CsU V O 3 , where the parent phase has been computationally predicted, but not yet synthesized.

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

Delving into the depths of NGC 3783 with XRISM

The 2024 X-ray/UV observation campaign of NGC 3783, led by XRISM, revealed the launch of an ultrafast outflow (UFO) with a radial velocity of 0.19c (57 000 km s −1 ). This event is synchronized with the sharp decay, within less than half a day, of a prominent soft X-ray/UV flare. Accounting for the look-elsewhere effect, the XRISM Resolve data alone indicate a low probability of 2 × 10 −5 that this UFO detection is due to random chance. The UFO features narrow H-like and He-like Fe lines with a velocity dispersion of ∼1000 km s −1 , suggesting that it originates from a dense clump. Beyond this primary detection, there are hints of weaker outflow signatures throughout the rise and fall phases of the soft flare. Their velocities increase from 0.05c to 0.3c over approximately three days, and they may be associated with a larger stream in which the clump is embedded. The radiation pressure is insufficient to drive the acceleration of this rapidly evolving outflow. The observed evolution of the outflow kinematics instead closely resembles that of solar coronal mass ejections, implying magnetic driving and, conceivably, reconnection near the accretion disk as the likely mechanisms behind both the UFO launch and the associated soft flare.

Astronomy and AstroPhysics↗
DOE OSTI2022

Oxidation in laser-generated metal plumes

The temporal evolution of atoms and molecules in a laser-produced plasma was investigated using optical emission spectroscopy for several metal targets (i.e., Al, Ti, Fe, Zr, Nb, and Ta). Plasmas from metal targets were generated by focusing 1064 nm, 6 ns pulses from an Nd:YAG laser. Gas-phase oxidation/plasma chemistry was initiated by adding O2 (partial pressures up to ≈20%) to an N2 environment where the total background pressure was kept at a constant 1 atmosphere. Temporally resolved emission spectral features were used to track the gas-phase oxidation. The dynamics of atomic and molecular species were monitored using space-resolved time-of-flight emission spectroscopy. Our results highlight that the partial pressure of O2 strongly influences spectral features and molecular formation in laser-produced plasmas. Atoms and molecules co-exist in plasmas, although with different temporal histories depending on the target material due to differences in thermo- and plasma chemical reactions occurring in the plume.

Kautz, Elizabeth J. (ORCID:0000000263389223)↗
DOE OSTI2024

Photon-odderon interference in exclusive χ c charmonium production at the Electron-Ion Collider

Exclusive C = + 1 scalar, axial-vector, and tensor quarkonium production in high-energy electron-proton scattering requires a C -odd t -channel exchange of a photon or a three-gluon ladder. We derive the expressions for the corresponding amplitudes. The relative phase of the photon vs three-gluon exchange amplitudes is determined by the sign of the light-front matrix element of the eikonal color current operator d a b c J + a J + b J + c at moderate x , and is not affected by small- x QCD evolution. Model calculations predict constructive interference, which is particularly strong for momentum transfer | t | ∼ 1 GeV 2 where the cross section for χ c J production exceeds that for pure photon exchange by up to a factor of 4. Exclusive χ c J electroproduction at the high luminosity Electron-Ion Collider occurs with well measurable rates and measurements of these processes should find evidence for the perturbative odderon exchange. We also compute the total electroproduction cross section as a function of energy and provide first estimates of the number of χ c J events per month at the Electron-Ion Collider design luminosity. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Shape evolution in even-mass 98-104 Zr isotopes via lifetime measurements using the $\gamma \gamma $-coincidence technique

The Zirconium (Z = 40) isotopic chain has attracted interest for more than four decades. The abrupt lowering of the energy of the first 2 + state and the increase in the transition strength B(E2; 2$^+_1$ →0$^+_1$) going from 98 Zr to 100 Zr has been the first example of “quantum phase transition” in nuclear shapes, which has few equivalents in the nuclear chart. Although a multitude of experiments have been performed to measure nuclear properties related to nuclear shapes and collectivity in the region, none of the measured lifetimes were obtained using the Recoil Distance Doppler Shift method in the γγ-coincidence mode where a gate on the direct feeding transition of the state of interest allows a strict control of systematical errors. Here this work reports the results of lifetime measurements for the first yrast excited states in 98-104 Zr carried out to extract reduced transition probabilities. The new lifetime values in γγ-coincidence and γ-single mode are compared with the results of former experiments. Recent predictions of the Interacting Boson Model with Configuration Mixing, the Symmetry Conserving Configuration Mixing model based on the Hartree–Fock–Bogoliubov approach and the Monte Carlo Shell Model are presented and compared with the experimental data.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Quasi-stationary Planetary Scale Waves in Modern Climate Models

We evaluate climate model simulations of geopotential height at the largest space-time scales, considering the first Fourier components (in longitude) of long-term climatological means. Quasi-stationary planetary scale waves emerge from this analysis. Variations of these waves are important components of climate change, for example associated with regional drought. Systematic examination of their long-term climatology provides context for understanding their evolution in time. We compare four reanalysis datasets with “historical runs” from the latest version of the Coupled Model Intercomparison Project (CMIP) and find general agreement, but we also identify model errors outside the range of both observational uncertainty and the uncertainty implied by interannual variability. Errors in wave phase have possible implications for climate model projections of regional climate and of shifting weather patterns. One model in the set we examine, originally created nearly 20 years before the others, exhibits noticeably greater errors.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

The Fate of Nucleated Black Holes in de Sitter Quantum Gravity

The Euclidean Nariai geometry has long been proposed as the instanton describing the nucleation of maximal-mass black holes in de Sitter space. We place this interpretation on firmer footing by showing that, once an observer is included, the gravitational path integral produces the imaginary phase required for a transition rate. As a warmup, we revisit the Hawking-Moss instanton and, as a byproduct, find that scalar fields can enhance black-hole nucleation, suggesting a quantum-gravity bound on scalar potentials with de Sitter solutions. We then study the subsequent semiclassical evolution of the nucleated black hole. We show that the previously claimed "anti-evaporation" channel is unphysical, arising from a quantum state with singular horizons. In a smooth state, the black hole instead undergoes standard thermal Hawking evaporation. We verify explicit agreement with the no-boundary state and argue that this evaporation is not subject to large quantum-gravity corrections. The nucleated black hole thus evaporates completely back to the maximally-entropic empty de Sitter vacuum, making the full process a Boltzmann fluctuation.

FOS: Physical sciences↗
DOE OSTI2020

Hybrid Absorption–Crystallization Strategies for the Direct Air Capture of CO2 Using Phase-Changing Guanidium Bases: Insights from in Operando X-ray Scattering and Infrared Spectroscopy Measurements

Efforts to limit rising concentrations of CO 2 have motivated the development of negative emission technologies. Direct air capture (DAC) of CO 2 is one of the negative emissions technologies that has been proposed for the direct removal of CO 2 from the atmosphere. Phase-changing bis(iminonoguanidine) (BIG) sorbents have been developed for the direct air capture of CO 2 . These phase changing sorbents, specifically glyoxal-bis(iminoguanidine) (GBIG), involve (1) CO 2 absorption with aqueous amino acid salts, such as K- or Na-glycinate to yield bicarbonate-rich solutions, (2) crystallization of the bicarbonate anions with a BIG solid, which regenerates the amino acid, and (3) solid-state CO 2 release from the carbonate crystals and BIG regeneration. Despite the promising potential of these materials, their structural evolution during the thermal regeneration of the BIG solids, chemical regeneration of the sodium or potassium glycinate solvents, and the crystallization behavior of CO 2 -loaded BIG bicarbonate remain to be evaluated and understood in detail. The aim of this study is to probe these knowledge gaps. In situ wide-angle X-ray Scattering (WAXS) results show that CO 2 and water molecules in GBIG bicarbonate are simultaneously released in a single step during the thermal regeneration of the sorbent at 97 – 134 °C. In situ ATR-FTIR measurements showed that sodium glycinate and GBIG bicarbonate are simultaneously generated when GBIG, glycine, and sodium bicarbonate are reacted. The crystallization of GBIG bicarbonate from GBIG and CO 2 -loaded monoethanolamine (MEA) occurs rapidly in the first 10 min of the reaction, as determined using in situ GI-SAXS measurements. Overall, the insights from these studies are essential for the scalable implementation of CO 2 capture technologies using these phase-changing sorbents.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Deep operator network surrogate for phase-field modeling of metal grain growth during solidification

A deep operator network (DeepONet) has been constructed that generates accurate representations of phase-field model simulations for evolving two dimensional metal grain morphology growing from melt. These representations serve as lower resolution, computationally efficient stand-ins for quick parameter space exploration of solutions to the the Allen-Cahn equations that dictate the phase-field model simulations. The experimental target for the phase-field model is a uranium casting system cooling a 434 g uranium charge from a maximum temperature of 1400° C at an average rate of 30° C / min , traversing the crystallographic phases of the pure metal. Experimental parameters inform the phase-field model, whose higher resolution computational model solutions are used to train the DeepONet in a given parameter space with the aim of developing a faster, more efficient method for predicting the solidifying metal's microstructure at different potential experimental values. The final DeepONet generates high accuracy, lower resolution predictions with cumulative relative approximation error over all timesteps of less than 0.5%, while ensuring solutions remain within physically feasible ranges. Further, these relative error values are comparable with other state-of-the-art DeepONet models for microstructure evolution, while significantly reducing the amount of training data required. Training a convolutional neural network simultaneously with the DeepONet, enforcing realistic values at the complex metal grain boundaries, and mathematically encoding boundary conditions into the structure of the DeepONet improved prediction accuracy and computational efficiency over a standard DeepONet model.

36 MATERIALS SCIENCE↗
DOE OSTI2024

A variational phase-field framework for thermal softening and dynamic ductile fracture

A variational phase field model for dynamic ductile fracture is presented. Here, the model is designed for elasto-viscoplastic materials subjected to rapid deformations in which the effects of heat generation and material softening are dominant. The variational framework allows for the consistent inclusion of plastic dissipation in the heat equation as well as thermal softening. It employs a coalescence function to degrade fracture energy during regimes of high plastic flow. A variationally consistent form of the Johnson–Cook model is developed for use with the framework. Results from various benchmark problems in dynamic ductile fracture are presented to demonstrate capabilities. In particular, the ability of the model to regularize shear band formation and subsequent damage evolution in two- and three-dimensional problems is demonstrated. Importantly, these phenomena are naturally captured through the underlying physics without the need for phenomenological criteria such as stability thresholds for the onset of shear band formation.

42 ENGINEERING↗