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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 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Indirectly Detected DNP-Enhanced 17 O NMR Spectroscopy: Observation of Non-Protonated Near-Surface Oxygen at Naturally Abundant Silica and Silica-Alumina

Recent studies have shown that dynamic nuclear polarization (DNP) can be used to detect 17 O solid-state NMR spectra of naturally abundant samples within a reasonable experimental time. Observations using indirect DNP, which relies on 1 H mediation in transferring electron hyperpolarization to 17 O, are currently limited mostly to hydroxyls. Direct DNP schemes can hyperpolarize non-protonated oxygen near the radicals; however, they generally offer much lower signal enhancements. In this study, we demonstrate the detection of signals from non-protonated 17 O in materials containing silicon. The sensitivity boost that made the experiment possible originates from three sources: indirect DNP excitation of 29 Si via protons, indirect detection of 17 O through 29 Si nuclei using two-dimensional 29 Si{ 17 O} D-HMQC, and Carr-Purcell-Meiboom-Gill refocusing of 29 Si magnetization during acquisition. This 29 Si-detected scheme enabled, for the first time, 2D 17 O– 29 Si heteronuclear correlation spectroscopy in mesoporous silica and silica-alumina surfaces at natural abundance. In contrast to the silanols showing motion-averaged 17 O signals, the framework oxygens exhibit unperturbed powder patterns as unambiguous fingerprints of surface sites. Furthermore, along with hydroxyl oxygens, detection of these moieties will help in gaining more atomistic-scale insights into surface chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

First-passage time statistics on surfaces of general shape: Surface PDE solvers using Generalized Moving Least Squares (GMLS)

Here, we develop numerical methods for computing statistics of stochastic processes on surfaces of general shape with drift-diffusion dynamics d X t = a (X t ) dt + b(X t ) d W t . We formulate descriptions of Brownian motion and general drift-diffusion processes on surfaces. We consider statistics of the form u (x) = E x [$∫^{τ}_{0}$ g (X t ) dt ] + E x [ f (X τ )] for a domain Ω and the exit stopping time τ = inf t { t >0 | X i Ω}, where f , g are general smooth functions. For computing these statistics, we develop high-order Generalized Moving Least Squares (GMLS) solvers for associated surface PDE boundary-value problems based on Backward- Kolmogorov equations. We focus particularly on the mean First Passage Times (FPTs) given by the case f = 0, g = 1 where u (x) = E x [τ]. We perform studies for a variety of shapes showing our methods converge with high-order accuracy both in capturing the geometry and the surface PDE solutions. We then perform studies showing how statistics are influenced by the surface geometry, drift dynamics, and spatially dependent diffusivities.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

An LES study of secondary motion and wall shear stresses in a pipe bend

In this study, large-eddy simulations (LES) of a single-phase, turbulent flow in a 90 ° pipe bend are performed at three Reynolds numbers (5300, 27 000, and 45 000) to investigate the correlation between secondary flow motion and wall shear stresses, which is suspected to be a potential mechanism responsible for material erosion. The isothermal flows are validated against available experimental and numerical data first. The snapshot proper orthogonal decomposition (POD) is applied for the medium and high Reynolds number flows to identify the secondary flow motions and the oscillation of the Dean vortices that are found to cause swirl-switching. Distinguished frequencies of the POD time coefficients at Strouhal numbers of 0.25 and 0.28 are identified for Reynolds numbers at 27 000 and 45 000, respectively. Moreover, shear stress on the pipe wall and the associated power spectral density are obtained and shown to have the same oscillating frequency as the swirl-switching.

42 ENGINEERING↗
DOE OSTI2023

Numerical Analysis of Regular Material Point Method and its Application to Multiphase Flows

The material point method (MPM) is gaining wide popularity in engineering research to model and simulate complex multiphase flow dynamics. The method relies on solving the governing equations of motion and transport in a Lagrangian framework using particles also known as material points. The fluid and kinematic properties are stored on the material points while the spatial gradient calculation and temporal integration are performed on a background grid. This Lagrangian framework allows for large deformations, easy integration of constitutive models, and direct import of complex geometries as particles. However, despite their increasing popularity, very few studies have addressed the issues of numerical resolution and stability of MPM techniques. The presence of additional factors such as the number of material points-per-cell, the location of the material points, the CFL-like condition used in time update, and the grid shape functions also increase the complexity of the error analysis when compared to other finite element methods. In this presentation, we analyze the various forms of error incurred in the application of MPM to continuum mechanics and multiphase flows. The effect of the previously mentioned factors on the error dynamics is studied. The application of these principles to canonical and industrial problems is also presented.

high pressure reverse osmosis↗
DOE OSTI2022

Uncertainty Quantification Framework for Predicting Material Response with Large Number of Parameters: Application to Creep Prediction in Ferritic-Martensitic Steels Using Combined Crystal Plasticity and Grain Boundary Models

This paper presents an uncertainty quantification (UQ) framework for the physics-based model prediction of material response with a large number of parameters. The application problem presented in this work is that of predicting creep in Grade 91 steel at 600°C. The material response is defined with a physically based microstructural model with constitutive equations emulating several observed phenomena in Grade 91 and embodied into an explicit geometry mesoscale finite element model for prior austenite grains and grain boundaries. Creep within the grains and in grain boundaries are represented by crystal plasticity for dislocation motion and a physics-based model for cavity growth and nucleation, respectively. The creep behavior of this material is influenced by several parameters, some of which have a wide range of variation based on experimental data. UQ combined with microstructural modeling can discover the core microstructural causes of experimental variability, leading to improved materials with lower variability in critical long-term material properties. In this study, we investigate the model's uncertainty to identify material properties that may be modified during production to increase creep life and analyze different components of the crystal plasticity model for improvements. For this purpose, a quantity of interest is defined as time to minimum creep rate, which correlates well to the creep failure of the material. A deep neural network model was trained and validated to be used as a surrogate for the finite element model. Then, a variance-based sensitivity analysis is performed on the surrogate model to find the Sobol indices of the input parameters in respect to the output quantity of interest. The Sobol indices are used to reduce the dimensionality of the model. Generalized polynomial chaos expansion is used on the reduced basis models to propagate the uncertainty from the input parameters to the quantity of interest using the deep neural network surrogate model. These results are benchmarked against uncertainty propagation using Monte Carlo simulations. In conclusion, the UQ performed through the reduced basis model captures almost all the uncertainty in the model with significantly fewer simulations, making it possible to perform the UQ directly via simulations with the finite element model rather than surrogate machine-learned models.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Complex and Unusual Excited-State Relaxation Dynamics of 9,9′-Bifluorenylidene Revealed by Comprehensive Time-Resolved Spectroscopy and MRSF-TDDFT Calculations

Design of novel photochemical molecular motors often requires molecular building blocks that exhibit rather unusual photoactivity, for which conventional analyses of spectroscopic data can lead to conflicting interpretations. We here systematically investigated the excited-state relaxation dynamics of one such molecule, 9,9′-bifluorenylidene (BF), through comprehensive and complementary integration of ultrafast transient absorption (TA) and femtosecond stimulated Raman (FSRS) spectroscopies and first-principles mixed-reference spin-flip time-dependent density functional theory (MRSF-TDDFT). TA and FSRS identified two sequentially formed transients following photoexcitation. The decay kinetics of the two intermediates differ in response to excitation wavelengths and the viscosity/polarity of solvents. MRSF-TDDFT calculations reveal a direct, barrierless internal-conversion pathway from the bright Franck−Condon state to a dark S1 minimum, where the excited-state population is transiently trapped, accounting for the first transient species observed in spectroscopic experiments. Further tracking down along the PES with MRSF-TDDFT mapped out two nonradiative relaxation pathways via conical intersections that connect the dark S 1 state to three configurations in the ground-state manifolds, within which a ring structure with a C8−C8′ bond and the vibrationally excited ground-state BF were identified from spectroscopic and kinetic data. The complexity of relaxation kinetics was attributed to the flexible torsional and twisting motions about the C9−C9′ bridge bond enabled by the diradical character of the S 1 state. These findings clarify unusual photoactive relaxation dynamics stemming from a novel correlation between structural flexibility and shifting electronic characteristics, and they demonstrate the importance of integrating spectroscopic and advanced electronic structure calculation studies for judicious clarification of complex, competing relaxation pathways of excited states.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Astrometric gravitational-wave detection via stellar interferometry

Here, we evaluate the potential for gravitational-wave (GW) detection in the frequency band from 10 nHz to 1 μ Hz using extremely high-precision astrometry of a small number of stars. In particular, we argue that nonmagnetic, photometrically stable, hot white dwarfs (WD) located at ~kpc distances may be optimal targets for this approach. Previous studies of astrometric GW detection have focused on the potential for less precise surveys of large numbers of stars; our work provides an alternative optimization approach to this problem. Interesting GW sources in this band are expected at characteristic strains around h c ~10 -17 × (μHz/ $f$ GW ). The astrometric angular precision required to see these sources is Δθ~h c after integrating for a time T~1/$f$GW. We show that jitter in the photometric center of WD of this type due to starspots is bounded to be small enough to permit this high-precision, small-N approach. We discuss possible noise arising from stellar reflex motion induced by orbiting objects and show how it can be mitigated. The only plausible technology able to achieve the requisite astrometric precision is a space-based stellar interferometer. Such a future mission with few-meter-scale collecting dishes and baselines of $\mathscr{O}$(100 km ) is sufficient to achieve the target precision. This collector size is broadly in line with the collectors proposed for some formation-flown, space-based astrometer or optical synthetic-aperture imaging-array concepts proposed for other science reasons. The proposed baseline is however somewhat larger than the km-scale baselines discussed for those concepts, but we see no fundamental technical obstacle to utilizing such baselines. A mission of this type thus also holds the promise of being one of the few ways to access interesting GW sources in this band.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

Radial Two-Dimensional Ion Crystals in a Linear Paul Trap

We experimentally study two-dimensional (2D) Coulomb crystals in the “radial-2D” phase of a linear Paul trap. This phase is identified by a 2D ion lattice aligned entirely with the radial plane and is created by imposing a large ratio of axial to radial trapping potentials. Using arrays of up to 19 171 Yb + ions, we demonstrate that the structural phase boundaries of such crystals are well described by the pseudopotential approximation, despite the time-dependent ion positions driven by intrinsic micromotion. We further observe that micromotion-induced heating of the radial-2D crystal is confined to the radial plane. Finally, we verify that the transverse motional modes, which are used in most ion-trap quantum simulation schemes, are well-predictable numerically and remain decoupled and cold in this geometry. Our results establish radial-2D ion crystals as a robust experimental platform for realizing a variety of theoretical proposals in quantum simulation and computation.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Control of long-distance motion of single molecules on a surface

Spatial control over molecular movement is typically limited because motion at the atomic scale follows stochastic processes. Here, we used scanning tunneling microscopy to bring single molecules into a stable orientation of high translational mobility where they moved along precisely defined tracks. Single dibromoterfluorene molecules moved over large distances of 150 nanometers with extremely high spatial precision of 0.1 angstrom across a silver (111) surface. The electrostatic nature of the effect enabled the selective application of repulsive and attractive forces to send or receive single molecules. The high control allows us to precisely move an individual and specific molecular entity between two separate probes, opening avenues for velocity measurements and thus energy dissipation studies of single molecules in real time during diffusion and collision.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Optimum power analysis of a self-reactive wave energy point absorber with mechanically-driven power take-offs

This paper studies a self-reactive ocean wave energy converter (WEC) where energy is absorbed through the relative motion between a floating buoy on the ocean surface and a submerged body. Two types of direct-drive power take off (PTO) systems are examined. One adopts a ball screw system in inverse driving mode with mechanical motion rectifier (MMR) that converts the oscillating bi-directional input heave motion into unidirectional rotation to drive an electromagnetic generator, and another one uses a ball screw system to directly drive the generator (called non-MMR). Dynamic models for both types of PTOs are established and integrated with the overall WEC system model in both the time and frequency domains. Numerical simulation is used to investigate the dynamic performance of both PTOs. The influences of the PTO inerter, which is from the rotational inertia of the flywheel and generator, and the WEC drag damping coefficient are discussed and explored. The analytical closed-form solution for the optimum condition of the non-MMR system is derived based on the criterion of maximum power absorption, and numerical simulation yields the optimum condition for the MMR system. Overall, the results under regular and irregular waves show that the PTO inerter in the MMR system can improve the power absorption for small wave periods and maintain the same performance for large wave periods. The PTO inerter in the non-MMR system shifts the peak frequency. The WEC drag damping negatively influences the power absorption in both PTO systems, especially at large wave periods.

16 TIDAL AND WAVE POWER↗
DOE OSTI2020

Vortex phases and glassy dynamics in the highly anisotropic superconductor HgBa 2 CuO 4+δ

We present an extensive study of vortex dynamics in a high-quality single crystal of HgBa 2 CuO 4+ δ , a highly anisotropic superconductor that is a model system for studying the effects of anisotropy. From magnetization M measurements over a wide range of temperatures T and fields H , we construct a detailed vortex phase diagram. We find that the temperature-dependent vortex penetration field H p ( T ), second magnetization peak H smp ( T ), and irreversibility field H irr ( T ) all decay exponentially at low temperatures and exhibit an abrupt change in behavior at high temperatures T / T c >~0.5. By measuring the rates of thermally activated vortex motion (creep) S ( T , H ) = | d ln M ( T , H )/ d ln t |, we reveal glassy behavior involving collective creep of bundles of 2D pancake vortices as well as temperature- and time-tuned crossovers from elastic (collective) dynamics to plastic flow. Based on the creep results, we show that the second magnetization peak coincides with the elastic-to-plastic crossover at low T , yet the mechanism changes at higher temperatures.

36 MATERIALS SCIENCE↗
DOE OSTI2022

On the use of vibronic coherence to identify reaction coordinates for ultrafast excited-state dynamics of transition metal-based chromophores

In this study, the question of whether one can use information from quantum coherence as a means of identifying vibrational degrees of freedom that are active along an excited-state reaction coordinate is discussed. Specifically, we are exploring the notion of whether quantum oscillations observed in single-wavelength kinetics data exhibiting coherence dephasing times that are intermediate between that expected for either pure electronic or pure vibrational dephasing are vibronic in nature and therefore may be coupled to electronic state-to-state evolution. In the case of a previously published Fe(ιι) polypyridyl complex, coherences observed subsequent to 1 A 1 → 1 MLCT excitation were linked to large-amplitude motion of a portion of the ligand framework; dephasing times on the order of 200–300 fs suggested that these degrees of freedom could be associated with ultrafast (~100 fs) conversion from the initially formed MLCT excited state to lower-energy, metal-centered ligand-field excited state(s) of the compound. Incorporation of an electronically benign but sterically restrictive Cu(ι) ion into the superstructure designed to interfere with this motion yielded a compound exhibiting a ~25-fold increase in the compound’s MLCT lifetime, a result that was interpreted as confirmation of the initial hypothesis. However, new data acquired on a different chemical system – Cr(acac') 3 (where acac' represents various derivatives of acetylacetonate) – yielded results that call into question this same hypothesis. Coherences observed subsequent to 4 A 2 → 4 T 2 ligand-field excitation on a series of molecules implicated similar vibrational degrees of freedom across the series, but exhibited dephasing times ranging from 340 fs to 2.5 ps without any clear correlation to the dynamics of excited-state evolution in the system. Taken together, the results obtained on both of these chemical platforms suggest that while identification of coherences can indeed point to degrees of freedom that should be considered as candidate modes for defining reaction trajectories, our understanding of the factors that determine the interplay across coherences, dephasing times, and electronic and geometric structure is insufficient at the present time to view this parameter as a robust metric for differentiating active versus spectator modes for ultrafast dynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

In Situ High-Temperature Ultrafast Electron Diffraction through Integrated Furnace and MEMS Platforms

Temperature fundamentally governs phase stability, defect evolution, and transport behavior in materials. Despite its central role, direct measurements of structural evolution at elevated temperatures on ultrafast timescales have remained limited. Here, we report the design, integration, and validation of 2 complementary in situ heating platforms that substantially extend the thermal operating range of ultrafast electron diffraction (UED). A compact furnace-type heating stage enables stable diffraction measurements from room temperature to 800 K with ±0.1 K stability under ultrahigh vacuum, achieved through multi-sensor feedback control, dual air-cooling channels, and a thermally isolated motion stage. In parallel, a microelectromechanical system (MEMS)-based heating platform provides rapid thermal response and access to extreme temperatures ≥1,373 K with ±0.1 K stability over hundreds-micrometer regions while supporting simultaneous electrical biasing for electrothermal coupling studies. Absolute temperature calibration is established using diffraction-based thermometry via aluminum lattice expansion and independently validated through in situ melting of bismuth thin films. UED measurements further reveal pronounced temperature-dependent nonequilibrium lattice dynamics in bismuth, including modifications to electron–phonon coupling and Debye–Waller behavior, as well as enhanced ultrafast diffuse scattering in aluminum at elevated temperatures. Together, these developments establish a practical framework for quantitative, time-resolved studies of temperature-driven kinetics and nonequilibrium structural dynamics under extreme thermal environments.

Bai, Qianqian [Chinese Academy of Sciences (CAS), ↗
DOE OSTI2025

Turbulence in Core-collapse Supernovae

It is understood in a general sense that turbulent fluid motion below the shock front in a core-collapse supernova stiffens the effective equation of state of the fluid and aids in the revival of the explosion. However, when one wishes to be precise and quantify the amount of turbulence in a supernova simulation, one immediately encounters the problem that turbulence is difficult to define and measure. Using the 3D magnetohydrodynamic code ELEPHANT, we study how different definitions of turbulence change one’s conclusions about the amount of turbulence in a supernova and the extent to which it helps the explosion. We find that, while all the definitions of turbulence we use lead to a qualitatively similar growth pattern over time of the turbulent kinetic energy in the gain region, the total amount of turbulent kinetic energy, and especially the ratios of turbulent to total kinetic energy, distinguish them. Some of the definitions appear to indicate turbulence is a necessary contributor to the explosion, and others indicate it is not. The different definitions also produce turbulence maps with different correlations with maps of the enstrophy, a quantity widely regarded as also indicating the presence of turbulence. We also compute the turbulent adiabatic index and observe that, in regions of low enstrophy, this quantity is sensitive to the definition used. As a consequence, the effective adiabatic index depends upon the method used to measure the turbulence, and thus it alters one’s conclusions regarding the impact of turbulence within the supernova.

computational astronomy↗
DOE OSTI2026

Global Characteristics of the IBEX Ribbon and Its Temporal Variation: Implications for Relationships with Solar Cycle Variability and the Interstellar Magnetic Field

The Interstellar Boundary Explorer (IBEX) has revealed the existence of the energetic neutral atom (ENA) ribbon, a narrow and nearly circular band of enhanced flux that enables probing plasma and magnetic field conditions outside the heliopause (HP). In this study, we investigate the global structure and temporal variation of the IBEX ribbon using 14 yr of IBEX-Hi ENA observations. We derive geometric parameters of the ribbon: center location, angular radius, eccentricity, and major axis orientation. We find that the ribbon exhibits systematic variations tied to the solar cycle. The ribbon center shows a solar cycle–modulated latitudinal motion at low energies. The angular radius increases with ENA energy and displays a pronounced enlargement between 2013 and 2018, coinciding with changes in high-latitude fast solar wind from polar coronal holes. The eccentricity remains consistently around 0.3 with some temporal evolution, while the major axis rotates gradually over time, becoming increasingly perpendicular to the ecliptic meridional plane. A notable hemispheric asymmetry has emerged over time: the ribbon in the northern hemisphere remains remarkably stable in position, whereas the southern ribbon exhibits temporal migration. By combining these results with solar wind observations, global heliosphere, and ribbon modeling, we suggest that this asymmetry is explained by a coupled effect of magnetic field draping and the latitude-dependent timing of fast solar wind from polar coronal holes. These results establish the most detailed long-term geometric characterization of the IBEX ribbon to date and provide observational support for models of secondary ENA production and magnetic field draping outside the HP.

Noh, Sung Jun [New Mexico Consortium, Los Alamos, ↗
DOE OSTI2025

Josephson currents in neutron stars

We demonstrate that the interface between S-wave and P-wave paired superfluids in neutron stars induces a neutron supercurrent, a charge-neutral analog of the Josephson junction effect in electronic superconductors. The proton supercurrent entrainment by the neutron superfluid generates, in addition to the neutral supercurrent, a charged current across the interface. Beyond this stationary effect, the motion of the neutron vortex lines responding to secular changes in the neutron star’s rotation rate induces a time-dependent oscillating Josephson current across this interface when proton flux tubes are dragged along with them. We show that such motion produces radiation from the interface once clusters of proton flux tubes intersect the interface. The power of radiation exceeds by orders of magnitude the Ohmic dissipation of currents in neutron stars. As a result, this effect appears to be phenomenologically significant enough to heat the star and alter its cooling rate during the photon cooling era.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Grain Structure Evolution in Fe-6Si During Directed Energy Deposition

The purpose of this study is to explore the effect of additive manufacturing (AM) process variables on the grain structure of Fe-6Si, a soft-magnetic alloy used in electrical machine and grid applications. Samples were fabricated with laser engineered net shaping (LENS) with varying inter-pass timing and numbers of unidirectional passes. Here the results show that the grain structure was affected by both solidification and solid-state grain growth mechanisms. A model of the LENS process suggests that, although shorter inter-pass times encourage greater nucleation of new grains and therefore grain refinement during solidification, these conditions also help maintain high solid-state temperatures that allow for grain boundary motion to keep pace with the build rate. Grains formed under these conditions may span multiple layers, and the high-temperature gradient promotes directional growth. This new understanding of these microstructure evolution mechanisms will aid in using process conditions to control the competition between solidification and solid-state grain growth to create grain structures that may not be possible with conventional processing.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Drift orbit islands of energetic particles due to 3D fields in ITER

In this study, we report a comparative study of the orbit islands formed by the guiding center drift motion of test energetic particles (EPs), including both high-energy deuterium ions and fusion-born α-particles, with respect to the magnetic islands formed by tracing the field lines, for an ITER plasma representing the 15 MA baseline scenario. The particle drift orbit is modified by the presence of static resonant magnetic perturbations (RMPs) of different toroidal mode numbers n (n = 1 and 3 in this study), forming orbit islands in the Poincaré plane by passing EPs. The key findings are as follows. (i) With an n = 1 RMP field, the size of the orbit islands combined with the total RMP field, including the plasma response, is about three times smaller than that obtained by assuming the corresponding vacuum field. (ii) The orbit island size is not sensitive to the EP energy, and is comparable to those of the magnetic islands. (iii) Passing EPs with outward radial orbital drift form orbit islands that shift inward with respect to the corresponding magnetic islands, and vice versa. This radial shift, ΔΨ, measured in the normalized equilibrium poloidal flux, is quantified as ΔΨ ≃ 0.03X for the ITER baseline plasma and assuming n = 1 RMPs, with $X\equiv {(M/{M}_{\mathrm{p}})}^{1/2}{(E[\mathrm{M}\mathrm{e}\mathrm{V}])}^{1/2}{Z}^{-1}$, where M is the particle mass, Mp is the proton mass, E is the particle energy, and Z is the particle charge number. (iv) Trapped EPs do not form drift orbit islands, even in the presence of the 3D fields produced by the 90 kAt ELM control coil current in ITER, and thus possess good confinement properties. Nevertheless, the deformation of the trapped particle drift orbits in the Poincaré plane shows that the canonical toroidal angular momentum of EPs is no longer conserved in the presence of the RMP fields.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗