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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 1,657 records · Page 92
All sourcesNASA NTRSDOE OSTI
NASA NTRS2008

Extreme Helicity and Intense Convective Towers in Hurricane Bonnie

Helicity was calculated in Hurricane Bonnie (1998) using tropospheric-deep dropsonde soundings from the NASA Convection and Moisture Experiment. Large helicity existed downshear of the storm center with respect to the ambient vertical wind shear. It was associated with veering, semicircular hodographs created by strong, vortex-scale, radial-vertical flow induced by the shear. The most extreme values of helicity, among the largest ever reported in the literature, occurred in the vicinity of deep convective cells in the downshear-left quadrant. These cells reached as high as 17.5 km and displayed the temporal and spatial scales of supercells. Convective available potential energy (CAPE) averaged 861 J/kg downshear, but only about one-third as large upshear. The soundings nearest the deep cells were evaluated using two empirical supercell parameters that make use of CAPE, helicity, and/or shear. These parameters supported the possible existence of supercells as a consequence of the exceptional helicity combined with moderate but sufficient CAPE. Ambient vertical wind shear exceeded 12 m/s for 30 h, yet the hurricane maintained 50 m/s maximum winds. It is hypothesized that the long-lived convective cells enabled the storm to resist the negative impact of the shear. Supercells in large-helicity, curved-hodograph environments appear to provide a useful conceptual model for intense convection in the hurricane core. Helicity calculations might also give some insight into the behavior of vortical hot towers, which share some characteristics with supercells.

Molinari, John↗
NASA NTRS2019

Efficient and Robust Weighted Least-Squares Cell-Average Gradient Construction Methods for the Simulation of Scramjet Flows

The ability to solve the equations governing the hypersonic turbulent flow of a real gas on unstructured grids using a spatially-elliptic, 2nd-order accurate, cell-centered, finite-volume method has been recently implemented in the VULCAN-CFD code. The construction of cell-average gradients using a weighted linear least-squares method and the use of these gradients in the construction of the inviscid fluxes is the focus of this paper. A comparison of least-squares stencil construction methodologies is presented and approaches designed to minimize the number of cells used to augment/stabilize the least-squares stencil while preserving accuracy are explored. Due to our interest in hypersonic flow, a robust multidimensional cell-average gradient limiter procedure that is consistent with the stencil used to construct the cellaverage gradients is described. Canonical problems are computed to illustrate the challenges and investigate the accuracy, robustness and convergence behavior of the cell-average gradient methods on unstructured cell-centered finite-volume grids. Finally, thermally perfect, chemically frozen, Mach 7.8 turbulent flow of air through a scramjet engine flowpath is computed and compared with experimental data to demonstrate the robustness, accuracy and convergence behavior of the preferred gradient method for a realistic 3-D geometry on a non-hex-dominant grid.

White, Jeffery A.↗
NASA NTRS1966

The Properties of Flowing Sheets Formed by Impingement of Liquid Jets on Curved Surfaces

An applied research program was conducted to determine the properties of flat sheets of propellants formed by directing jets of liquid tangentially against concave, cylindrical deflector surfaces. The dimensions and spatial orientation of the resultant sheets were found to depend only on the orifice diameter and deflector geometry for three propellant simulants of widely-varying physical properties, over the range of injection velocities encountered in liquid rocket engines. Correlating equations, suitable for use in injector design, are presented for free-sheet width and spreading angle. Distribution of mass and velocity across the free-flowing sheets is also reported. Conditions were discovered under which true sheets do not form, or at best malformed or pulsating sheets result. An envelope of geometrical constraints for deflector design is tentatively defined in order to avoid these undesirable operating regions. The results of the present cold-flow tests are compared with firing test data for impinging-sheet injectors and combustion performance is related to single sheet behavior.

Riebling, Robert W.↗
NASA NTRS2018

Snowballs in Euclid and WFIRST Detectors

Snowballs are transient events observed in HgCdTe detectors with a sudden increase of charge in a few pixels. They appear between consecutive reads of the detector, after which the affected pixels return to their normal behavior. The origin of the snowballs is unknown, but it was speculated that they could be the result of alpha decay of naturally radioactive contaminants in the detectors, but a cosmic ray origin cannot be ruled out. Even though previous studies predicted a low rate of occurrence of these events, and consequently, a minimal impact on science, it is interesting to investigate the cause or causes that may generate snowballs and their impact in detectors designed for future missions. We searched for the presence of snowballs in the dark current data in Euclid and Wide Field Infrared Survey Telescope (WFIRST) detectors tested in the Detector Characterization Laboratory at Goddard Space Flight Center. Our investigation shows that for Euclid and WFIRST detectors, there are snowballs that appear only one time, and others that repeat in the same spatial localization. For Euclid detectors, there is a correlation between the snowballs that repeat and bad pixels in the operational masks (pixels that do not fulfill the requirements to pass spectroscopy noise, photometry noise, quantum efficiency, and/or linearity). The rate of occurrence for a snowball event is about 0.9 snowballs/hr. in Euclid detectors (for the ones that do not have associated bad pixels in the mask), and about 0.7 snowballs/hr. in PV3 Full Array Lot WFIRST detectors.

Astronomy↗
DOE OSTI2026

Regional surrogates for predictive control of digital twins

Digital twins of complex systems must involve a model that is fast, generalizable, and usable for real-time control. For example, high-fidelity nonlinear multiphysics simulations can capture laser-material interactions, but are too slow for optimization or model predictive control (MPC). Reduced-order models, used to accelerate such computation, frequently fail to generalize to unseen inputs or control states. We show theoretically that this failure is intrinsic, i.e., that a learned model is non-unique outside the sampled subspace when its low-rank structure arises from limited excitation and clustered eigenvalues, rather than from a user-imposed truncation alone. Motivated by this result, we propose a control-ready regional surrogate-construction framework for both autonomous and nonautonomous dynamics; it employs Koopman lifting to represent nonlinearities, while preserving spatial locality. We illustrate our approach by constructing a control-ready surrogate for the digital twin of a thermal component of additive-manufacturing process. Our surrogate, localized in space through a von Neumann stencil, is learned from noisy high-fidelity simulations that emulate thermal-camera images collected during the manufacturing. It is linear in thermo-physically augmented states so that MPC reduces to a convex quadratic program. The surrogate requires no online correction, generalizes to unseen scan paths and power profiles of the laser, and is more than three orders of magnitude faster than a finite-difference solver. Furthermore, when the MPC sequence computed on the digital twin is applied to this solver, closed-loop temperature regulation is recovered, showing that the surrogate preserves control-relevant input-output behavior.

Data-driven model↗
DOE OSTI2018

Visualizing Reversible Two-Dimensional Phase Transitions in Oxygen Chemisorbed Layers

Here, the interactions of a metallic surface with gaseous oxygen typically result in the formation of an oxygen chemisorbed layer that represents a true two-dimensional system in the limit of one atomic layer supported on a solid substrate. Using low-energy electron microscopy that temporally and spatially resolves phase transformations in such an oxygen chemisorbed layer on Cu(110), we demonstrate that the phase transformations are nucleation-limited on each terrace, and the resulting heterophase boundaries propagate exclusively on the same terrace with coordinated migration of surface steps. Using ab initio calculations based on density functional theory and thermodynamics considerations, we show the necessity of incorporating the effect of heterophase boundaries due to the co-existence of different phases as a criterion for predicting two-phase equilibria. It is also shown that the observed surface phase transformations are limited by the mass transport of Cu and O atoms on the parent phases instead of the two-phase boundary reactions. These results demonstrate that the oxygen chemisorbed layer serves as a model system to advance the fundamental understanding of phase behavior and dynamics in systems with reduced dimensionality, which may find broader applicability because such progressive stages of oxygen chemisorption-induced surface phase transformations and restructuring are generally involved in many metal–oxygen systems.

36 MATERIALS SCIENCE↗
DOE OSTI2024

An atomistic survey of shear coupling in asymmetric tilt grain boundaries and interpretation using the disconnections framework

Grain Boundaries (GB) play an important role in determining the behavior of polycrystalline materials. While the mechanisms of motion and associated shear response for symmetric tilt grain boundaries (STGBs) are well studied, the same is not true for asymmetric tilt grain boundaries (ATGBs) despite their greater prevalence in polycrystals. Here, this study aims to investigate the shear response of a large collection of asymmetric tilt grain boundaries (ATGBs) using molecular dynamics (MD) simulations and interpret the data using a discrete disconnections model that works remarkably well for STGBs. MD simulations of shear-driven ATGBs show that the plastic shear (shear coupling factor) in the region swept by a GB exhibits a complex dependence on the inclination angle, and this dependence changes with the misorientation of the GB. In addition, the shear response was observed to be highly sensitive to the applied shear rate and temperature. Recognizing the spatial and temporal scale limitations of MD simulations, we extended the discrete disconnections mesoscale model of Khateret al. (2012) to calculate the nucleation barriers of disconnection modes and predict the effective shear coupling of an ATGB. We observed that the mesoscale model’s predictions of the shear coupling factor of ATGBs do not agree with those observed in MD simulations. Finally, we examine the hypotheses of our mesoscale model that contribute to disagreements between MD simulations and the mesoscale model and propose improvements to the mesoscale model for future work.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Electrolyte Vapor Induced Passivation and Transition Metal Redox on Electrode Active Materials

The gaseous environment that battery electrodes are exposed to is critical to their electrochemical performance, and yet, the impact of vapor-phase components in the glovebox is relatively unexplored. In this study, we examine how the surface of Li 4 Ti 5 O 12 and LiFePO 4 composite electrodes evolve upon exposure to 1 M LiPF 6 in ethylene carbonate:dimethyl carbonate electrolyte vapors in an argon-filled glovebox. Spatially resolved X-ray photoemission electron microscopy and X-ray photoelectron spectroscopy reveal that even brief (15 minutes) contact with electrolyte vapor initiates the formation of a LiF film and changes the oxidation state of transition metals at the particle surface. Notably, these modifications occur selectively on active material particles and not on binder or conductive carbon, underscoring the specificity of vapor-induced reactions. Prolonged exposure to electrolyte vapor over the course of 1 week yields thicker, more chemically complex interphases containing both LiF and lithium oxyfluorophosphate species (Li x PO y F z ). Subsequent electrochemical testing shows that vapor-induced passivation layers influence first cycle capacities, lithium (de)insertion overpotentials, and charge-transfer resistance values. In conclusion, these results indicate that vapor–electrode interactions may be a source of variability in electrochemical behavior over time and suggest that other, more reactive electrode materials may also be susceptible to interactions with electrolyte vapor.

36 MATERIALS SCIENCE↗
NASA NTRS1989

A quad-pol radar scattering model for use in remote sensing of lava flow morphology

Mapping of spatial variations in surface roughness over large regions is required to understand the nature of volcanic terrains. An invertible scattering model for quad-polarization radar data is presented to assist in the remote-sensing analysis of lava flow surface morphology. This model permits separation of the polarized part of the radar echo into quasispecular, dihedral, and small-perturbation scatterin components, based on an assumed surface dielectric constant. Tests are presented for a quad-pol scene of Craters of the Moon National Monument in Idaho, where there are a number of basaltic lava flows of differing surface morphology. Comparison of calculated model components with the observed morphology of the lava flows suggests that this technique may be useful for the remote description of changes in surface roughness. The scattering mechanisms chosen to represent the polarizing behavior of the real surface display correlations which indicate that they are sensitive to the expected scales of roughness.

Campbell, Bruce A.↗
NASA NTRS1989

Spatial variations of the 3 micron emission features within nebulae

The 3 micron spectra is presented for the Orion bar region and the Red Rectangle. In both objects spectra were obtained at more than one location, corresponding to different distances from the excitation source. The well known 3.3 and 3.4 micron emission bands are seen in both objects as well as the recently discovered features at 3.46, 3.51, and 3.57 microns in the Orion bar spectra. The spectra show that the relative strengths of the 3 micron emission features vary within the Orion bar. As distance from the exciting star increases, the 3.4 and 3.51 micron features increase, and the 3.46 micron feature decreases in strength, relative to the strong 3.3 micron feature. These are two possible interpretations which are postulated, each of which involves the breaking of bonds by UV radiation, which removes the modes responsible for the 3.4 micron emission near the star. The two possible bond ruptures are the CH bond in small polycyclic aromatic hydrocarbons (PAHs), or the bond to an aliphatic subgroup. It has to be pointed out that neither interpretation appears entirely satisfactory. The vibrational overtone interpretation cannot explain the presence or behavior of the 3.46 micron feature, whereas the laboratory spectra of aliphatic sidegroups contain many more features in the 3 micron region than are observed in the astronomical sources.

Moorhouse, Alan↗
NASA NTRS1996

Size Segregation and Number Density Enhancement of Particles in Accretion Disk Eddies

We investigate the conditions for trapping solid dust particles in eddies and discuss the behavior of particles in a non-laminar protoplanetary accretion disk. We considered particle sizes from small dust grains to larger objects, 10(exp -4) cm less than a(sub p) less than 10(exp 2) cm. Independent of the source of turbulence, one can expect eddies to exist in the gas flow of a accretion disk, in the form of randomly occurring turbulent features or as convective cells. Due to the centrifugal force, solid particles are driven out of an eddy. It will be shown that this process is inhibited by the gravitational force induced by the protostar. Because of the mass dependence of the friction time, a given eddy becomes a trap for particles of a characteristic size and causes a local change in the dust density. Thus, the size distribution of the grains is no longer spatially homogeneous on small scales. Our general estimates do not depend on special turbulence or convection models. We calculate the maximal inhomogeneity due to this process. The strongest effect was observed for mm-sized particles, which can be concentrated by a factor of 100 within only 100 years.

Klahr, H. H.↗
DOE OSTI2019

Spatial characteristics of the truncated circular Airyprime beam

The circular Airyprime (CiAiP) beam is introduced in this paper. The spatial proprieties are well discussed and compared to the first order radial Laguerre–Gaussian beam LG10. The width, the divergence and the beam propagation factor are calculated based on the second order moments method, the latter is equal to M{sup 2} = 3.08. The free propagating CiAiP beam exhibits an unexpected non-diffracting character, it doesn’t spread through propagation. The on-axis intensity of the focused circular Airyprime beam is also explored, it exhibits a dual focus corresponding to two on-axis intensity maxima, it could be modified under diffraction using a hard circular aperture. The latter presents a cheap beam shaper, it is shown that a hard aperture could transform an input circular Airyprime beam into perfect ringed beam, a perfect Gaussian beam and a top hat beam. By combining the axial and the transversal behavior of a truncated circular Airyprime beam for a particular aperture diameter a perfect cylindrical optical bottle beam is obtained. The present work could be of big interest in the field of structured light.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Dynamics and lipid membrane coupling of the RAS-RAF complex revealed via multiscale simulations

To gain molecular and mechanistic insights into initiation of the RAS-RAF signaling cascade, we developed and used a combination of multiscale simulation and experimental approaches. The influence and impact of the membrane on RAS and RAF proteins is a factor we are just beginning to understand and appreciate in more detail. Molecular simulation is an ideal methodology to further study this complicated relationship between the membrane and associated proteins. Our previous work using Multiscale Machine-learned Modeling Infrastructure investigated different lipid compositions solely around the KRAS4b protein and the interplay between protein behavior and these membrane environments. Multiscale Machine-learned Modeling Infrastructure uses machine learning to couple adjacent simulation scales and has been efficiently scaled across some of the world’s largest high-performance computers. Recently, we have expanded this multiresolution framework to include the all-atom simulation scale and to incorporate the RAF RBDCRD domains. Here, we present the overall analysis results from this new simulation campaign comprising a mixture of RAS and RAF RBDCRD proteins. Approximately 35,000 coarse-grained and 10,000 all-atom molecular dynamics simulations were completed, sampled from a variety of protein/lipid composition configurations that were generated from a micron-scale continuum simulation containing hundreds of copies of the proteins. Our studies suggest that orientations of the RAS-RBDCRD complex on the membrane occupy distinct configurational states, and the spatial patterns of lipid arrangements around these different protein states are unique to each state. The extent and size of lipid “fingerprints” imposed on the membrane by the RAS-RBDCRD protein complex are significantly larger than observed for just the RAS protein on its own. These protein complexes strongly associate, but we do not observe statistically significant preferred protein-protein orientations. These observations indicate that spatial colocalization of RAS-RBDCRD proteins in the same vicinity may be assisted by specific membrane environments, acting to increase the probability of signaling complex formation.

Carpenter, Timothy S. [Lawrence Livermore National↗
DOE OSTI2025

Analysis of soot formation from aviation fuels in laminar counterflow flames

Combustion emissions from aviation contribute to the formation of condensation trail (contrail) that can lead to the formation of anthropogenic cirrus clouds. Ice particles that form contrails are observed to have a linear correlation with soot particle number density. Synthetic aviation fuels (SAFs) offer a promising route to mitigate the production of soot particles while also increasing energy security. Although studies have focused on combustion and spray behavior, the detailed investigation of soot formation processes for different jet fuels and their impact on models for computational fluid dynamics (CFD) applications is not well understood. Moreover, experimental measurements of soot for canonical flames using Synthetic aviation fuels (SAF) for model validation remain scarce. To address this, we use employed the Lawrence Livermore National Laboratory (LLNL) detailed soot model based on the discrete sectional method. Additionally, we develop two reduced chemical mechanisms for Jet-A and Alcohol-to-Jet (C1) that are suitable for turbulent flame simulations and couple them with the Hybrid Method of Moments (HMOM). The detailed and reduced model frameworks are validated against experimental measurements of soot volume fraction (ƒ ν ) from a counterflow burner experiment previously reported in the literature. Given the good agreement between modeling results and experimental measurements for the (1) spatial distribution of ƒ ν and (2) the non-linear variation of peak ƒ ν with strain rate, we further investigate the modeled sub-processes (nucleation, condensation, surface growth, and oxidation) using the LLNL model to analyze the assumptions in the reduced model framework. Furthermore, the results indicate a significant contribution from resonant radicals to the surface growth of soot particles, which are not accounted for in the current implementation of HMOM and could help reconcile soot predictions by the reduced model with observations.

Counterflow↗
DOE OSTI2026

Using Density-Corrected DFT to Understand Density-Driven and Functional-Dependent Errors in Ab Initio Simulations of the Hydrated Electron

The hydrated electron, an excess electron in liquid water, plays a crucial role in a plethora of chemical processes, motivating extensive research efforts to characterize its structure, dynamics, and reactivity in solution. Recent theoretical approaches to understanding this intriguing object have involved ab initio simulations based on density functional theory (DFT). Although DFT allows for the study of hydrated electron reactivity and quantum mechanical behavior, it is well-known that anionic systems can suffer from significant density-driven errors (DDEs). Density-corrected DFT (DC-DFT) provides a framework to mitigate such errors; the method reduces DDEs by replacing the self-consistent (SC) density associated with a given density functional with the Hartree–Fock (HF) density. Since HF densities tend to be more localized than DFT SC densities, the DC-DFT scheme significantly improves errors in calculations where the SC density is spuriously delocalized. Here, we investigate how the use of density correction affects the calculated properties of the DFT-simulated (PBEh) hydrated electron, a particularly challenging diffuse anionic system to simulate. First, we analyze charge delocalization in a system consisting of a model octahedral hydrated electron water cluster (the so-called Kevan structure) along with a spatially separated sulfur atom. We show that the use of density correction indeed reduces DDEs in comparison to a standard DFT global hybrid functional. We then propagate molecular dynamics trajectories of the hydrated electron using DC-DFT, where we find that DC further localizes electron density in the cavity region, a signature of reduced charge delocalization. Unfortunately, the decreased radius of gyration of the spin density and corresponding tightening of the local solvation structure from density correction causes predicted observables to deviate further from experimental measurements than when density correction is not employed. Here, we argue that DC’s worse agreement with experiment results from the removal of a fortuitous cancellation of errors that is intrinsic to the PBEh functional. This indicates that the difficulties with DFT to simulate hydrated electrons are primarily due to the inherent approximations in DFT rather than to density-driven errors.

Density functional theory↗
DOE OSTI2021

The design of a photoionization front experiment using the Z-Machine as a driving source and estimated measurements

Radiation-driven heat fronts are present in the early universe during reionization, the circumstellar medium of supernovae, and in high-energy-density physics experiments. Dedicated experiments to observe and diagnose the behavior of these types of heat fronts can improve our understanding of these phenomena. A simulation study of photoionization fronts using the HELIOS-CR radiation hydrodynamics code provides an experimental design for the Z-Machine at Sandia National Laboratory using a measurement-calibrated input radiation flux to drive the photoionization front. The simulations use detailed atomic physics and non-diffusive radiation transport in 1D to determine an optimal gas pressure of 0.75 atm for an experiment in N gas as well as the effects of increasing the thickness of the window that seals the gas cell. Post-processing of these simulations demonstrates that ratios of atomic rate coefficients place the heat front in a physics regime where photoionization dominates the energy deposition. Here, to see the sensitivity of the simulations to changes in the model and spatial grid, this analysis performed resolution, atomic model detail, and radiation transport angular grid studies showing less than 10% deviation from the nominal model for increased complexity, when possible. An effort to emulate 3D geometric effects on the radiation flux using an artificial attenuation scheme has shown that, even for conservative estimates of the flux, simulations still produce a photoionization front. Estimations of a streaked, visible spectroscopy measurement using SPECT3D showed that line emission measurements are present early in time and that later in time thermal emission should become dominant.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Emergent facilitation and glassy dynamics in supercooled liquids

In supercooled liquids, dynamical facilitation refers to a phenomenon where microscopic motion begets further motion nearby, resulting in spatially heterogeneous dynamics. This is central to the glassy relaxation dynamics of such liquids, which show super-Arrhenius growth of relaxation timescales with decreasing temperature. Despite the importance of dynamical facilitation, there is no theoretical understanding of how facilitation emerges and impacts relaxation dynamics. Here, we present a theory that explains the microscopic origins of dynamical facilitation. We show that dynamics proceeds by localized bond-exchange events, also known as excitations, resulting in the accumulation of elastic stresses with which new excitations can interact. At low temperatures, these elastic interactions dominate and facilitate the creation of new excitations near prior excitations. Using the theory of linear elasticity and Markov processes, we simulate a model, which reproduces multiple aspects of glassy dynamics observed in experiments and molecular simulations, including the stretched exponential decay of relaxation functions, the super-Arrhenius behavior of relaxation timescales as well as their two-dimensional finite-size effects. The model also predicts the subdiffusive behavior of the mean squared displacement (MSD) on short, intermediate timescales. Furthermore, we derive the phonon contributions to diffusion and relaxation, which when combined with the excitation contributions produce the two-step relaxation processes, and the ballistic–subdiffusive–diffusive crossover MSD behaviors commonly found in supercooled liquids.

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

High-Fidelity CFD Assessments of Flow Resistance in a 61-Pin Wire-Wrapped Assembly with Partially Blocked Channels

The examination of thermal-hydraulic behaviors in wire-wrapped rod bundles continues to be an active area of research. The sodium fast reactor, a prominent candidate in next-generation nuclear designs, utilizes a hexagonal configuration of wire-wrapped fuel pins. Here, the potential for channel blockage within this compact arrangement poses a significant safety challenge, spurring a number of recent experimental and computational investigations to evaluate its impact on flow and heat transfer. The present work aims to benchmark the high-fidelity NekRS computational fluid dynamics (CFD) solver in predicting the pressure drops associated with substantial blockages, using available experimental data as a reference. A 61-pin wire-wrapped fuel assembly with two flow blockage configurations has been simulated and investigated at a range of low to moderate Reynolds numbers (487 ≤ Re ≤ 14 600). The NekRS solver demonstrates an exponential reduction of spatial discretization error with increasing polynomial order. The high level of agreement between the numerical results and measured data confirms the accuracy and consistency of the present numerical approach. This benchmark study establishes the capability of NekRS to perform reliable hydrodynamic simulations for sodium fast reactor applications and supports its use in design, licensing, and safety analyses.

CFD Benchmarking↗