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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 1,603 records · Page 89

All sources NASA NTRS DOE OSTI

DOE OSTI2023

Discerning element and site-specific fluctuations of the charge-orbital order in Fe 3 O 4 below the Verwey transition

Despite countless experimental probes into magnetite's electronic structure across the Verwey transition Fe 3 O 4 , the exact origin of this archetypical metal-insulator transition remains a puzzle. Advanced x-ray diffraction techniques have mostly resolved the monoclinic structure of the insulating phase, including interatomic bond lengths, but the complexity of the charge-orbitally ordered state is difficult to disentangle. Here we combined resonant elastic x-ray scattering and x-ray photon correlation spectroscopy to probe charge-orbital fluctuations in the insulating state of magnetite. By accessing the Bragg forbidden $(00\frac{1}{2})_{c}$ peak at the oxygen K-edge, we complement our previous study on the iron L 3 – edge to reveal the dynamics of the iron 3d and oxygen 2p orbital domains. Our new results reveal a decoupling of the orbital correlation lengths between the oxygen 2p states and site-specific iron 3d states, and we further show charge-orbital domain fluctuations at the iron t 2g orbital sites of trimeron chains. These results also demonstrate an experimental method capable of distinguishing electronic dynamics between the oxygen ligands and the transition metal that underpins emergent behaviors in complex oxides.

36 MATERIALS SCIENCE↗

DOE OSTI2020

High-speed x-ray phase contrast imaging and digital image correlation analysis of microscale shock response of an additively manufactured energetic material simulant

The performance of energetic materials subjected to dynamic loading significantly depends on their micro- and meso-scale structural morphology. The geometric versatility offered by additive manufacturing opens new pathways to tailor the performance of these materials. Additively manufactured energetic materials (AMEMs) have a wide range of structural characteristics with a hierarchy of length scales and process-inherent heterogeneities, which are hitherto difficult to precisely control. It is important to understand how these features affect AMEMs’ response under dynamic/shock loading. Therefore, temporally and spatially resolved measurements of both macroscopic behavior and micro- and meso-level processes influencing macroscopic behavior are required. In this paper, we analyze the shock compression response of an AMEM simulant loaded under several impact conditions and orientations. Furthermore, x-ray phase contrast imaging (PCI) is used to track features across the observed shock front and determine the linear shock velocity vs particle velocity equation of state, as well as to quantify the interior deformation fields via digital image correlation (DIC) analyses. Photon Doppler velocimetry is simultaneously used to measure the particle velocities of the specimens, which are consistent with those obtained from x-ray PCI. The DIC analyses provide an assessment of the average strain fields inside the material, showing that the average axial strain depends on the loading intensity and reaches as high as 0.23 for impact velocities up to 1.5 km/s. The overall results demonstrate the utility of x-ray PCI for probing “in-material” equation of state and interior strains associated with dynamic shock compression behavior of the AMEM simulant.

3D printing↗

DOE OSTI2026

Mechanisms of Alkali Ionic Transport in Amorphous Oxyhalides Solid State Conductors

Amorphous oxyhalides have attracted significant attention due to their relatively high ionic conductivity (1 mS cm –1 ), excellent chemical stability, mechanical softness, and facile synthesis routes via standard solid‐state reactions. These materials exhibit an ionic conductivity that is almost independent of the underlying chemistry, in stark contrast to what occurs in crystalline conductors. In this work, we employ machine learning interatomic potentials to construct large‐scale molecular dynamics trajectories encompassing hundreds of nanoseconds to obtain statistically converged transport properties. We find that the amorphous state consists of chain fragments of metal‐anion tetrahedra of various lengths. By analyzing the residence time of alkali cations migrating around tetrahedrally‐coordinated metals, we find that oxygen anions limit alkali diffusion. By computing the full Einstein expression of the ionic conductivity, we demonstrate that the alkali transference number of these materials is strongly influenced by distinct‐particles correlations, while alkali transport is dictated by uncorrelated self‐diffusion. By extending this analysis to chemical compositions AMX 2.5 O 0.75 , spanning different alkaline (A = Li, Na, K), metallic (M = Al, Ga, In), and halogen (X = Cl, Br, I) species, we clarify why the diffusion properties of these materials remain largely insensitive to variations in atomic isovalent chemistry.

amorphous materials↗

NASA NTRS2012

Correlation Results for a Mass Loaded Vehicle Panel Test Article Finite Element Models and Modal Survey Tests

High-fidelity Finite Element Models (FEMs) were developed to support a recent test program at Marshall Space Flight Center (MSFC). The FEMs correspond to test articles used for a series of acoustic tests. Modal survey tests were used to validate the FEMs for five acoustic tests (a bare panel and four different mass-loaded panel configurations). An additional modal survey test was performed on the empty test fixture (orthogrid panel mounting fixture, between the reverb and anechoic chambers). Modal survey tests were used to test-validate the dynamic characteristics of FEMs used for acoustic test excitation. Modal survey testing and subsequent model correlation has validated the natural frequencies and mode shapes of the FEMs. The modal survey test results provide a basis for the analysis models used for acoustic loading response test and analysis comparisons

Maasha, Rumaasha↗

NASA NTRS2000

Modal Survey Test of the SOTV 2X3 Meter Off-Axis Inflatable Concentrator

NASA's Marshall Space Flight Center has had several projects involving inflatable space structures. Projects in solar thermal propulsion have had the most involvement, primarily inflatable concentrators. A flight project called Shooting Star Experiment initiated the first detailed design, analysis and testing effort involving an inflatable concentrator that supported a Fresnel lens. The lens was to concentrate the sun's rays to provide an extremely large heat transfer for an experimental solar propulsion engine. Since the conclusion of this experiment, research and development activities for solar propulsion at Marshall Space Flight Center have continued both in the solar propulsion engine technology as well as inflatable space structures. Experience gained in conducting modal survey tests of inflatable structures for the Shooting Star Experiment has been used by dynamic test engineers at Marshall Space Flight Center to conduct a modal survey test on a Solar Orbital Transfer Vehicle (SOTV) off-axis inflatable concentrator. This paper describes how both previously learned test methods and new test methods that address the unique test requirements for inflatable structures were used. Effects of the inherent nonlinear response of the inflatable concentrator on test methods and test results are noted as well. Nine analytical mode shapes were successfully correlated to test mode shapes. The paper concludes with several "lessons learned" applicable to future dynamics testing and shows how Marshall Space Flight Center has utilized traditional and new methods for modal survey testing of inflatable space structures.

Engberg, Robert C.↗

DOE OSTI2023

Observation of parallel intersystem crossing and charge transfer-state dynamics in [Fe(bpy) 3 ] 2+ from ultrafast 2D electronic spectroscopy

Transition metal-based charge-transfer complexes represent a broad class of inorganic compounds with diverse photochemical applications. Charge-transfer complexes based on earth-abundant elements have been of increasing interest, particularly the canonical [Fe(bpy) 3 ] 2+ . Photoexcitation into the singlet metal–ligand charge transfer ( 1 MLCT) state is followed by relaxation first to the ligand-field manifold and then to the ground state. While these dynamics have been well-studied, processes within the MLCT manifold that facilitate and/or compete with relaxation have been more elusive. We applied ultrafast two-dimensional electronic spectroscopy (2DES) to disentangle the dynamics immediately following MLCT excitation of this compound. First, dynamics ascribed to relaxation out of the initially formed 1 MLCT state was found to correlate with the inertial response time of the solvent. Second, the additional dimension of the 2D spectra revealed a peak consistent with a ~20 fs 1 MLCT → 3 MLCT intersystem crossing process. These two observations indicate that the complex simultaneously undergoes intersystem crossing and direct conversion to ligand-field state(s). Resolution of these parallel pathways in this prototypical earth-abundant complex highlights the ability of 2DES to deconvolve the otherwise obscured excited-state dynamics of charge-transfer complexes.

2-dimensional electronic spectroscopy↗

DOE OSTI2021

X-ray free-electron laser studies reveal correlated motion during isopenicillin N synthase catalysis

Complementary XFEL methods reveal O 2 reaction intermediates and global protein dynamics during Isopenicillin N synthase catalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2004

Test-Analysis Correlation of a Crash Simulation of a Vertical Drop Test of a Commuter-Category Aircraft

A finite element model of an ATR42-300 commuter-class aircraft was developed and a crash simulation was executed. Analytical predictions were correlated with data obtained from a 30-feet per second (9.14-meters per second) vertical drop test of the aircraft. The purpose of the test was to evaluate the structural response of the aircraft when subjected to a severe, but survivable, impact. The aircraft was configured with seats, dummies, luggage, and other ballast. The wings were filled with 8,700 lb. (3,946 kilograms) of water to represent the fuel. The finite element model, which consisted of 57,643 nodes and 62,979 elements, was developed from direct measurements of the airframe geometry. The seats, dummies, luggage, simulated engines and fuel, and other ballast were represented using concentrated masses. The model was executed in LS-DYNA, a commercial finite element code for performing explicit transient dynamic simulations. Analytical predictions of structural deformation and selected time-history responses were correlated with experimental data from the drop test to validate the simulation.

Jackson, Karen E.↗

NASA NTRS1976

Correlation of full-scale helicopter rotor performance in air with model-scale Freon data

An investigation was conducted in a transonic dynamics tunnel to measure the performance of a 1/5 scale model helicopter rotor in a Freon atmosphere. Comparisons were made between these data and full scale data obtained in air. Both the model and full scale tests were conducted at advance ratios between 0.30 and 0.40 and advancing tip Mach numbers between 0.79 and 0.95. Results show that correlation of model scale rotor performance data obtained in Freon with full scale rotor performance data in air is good with regard to data trends. Mach number effects were found to be essentially the same for the model rotor performance data obtained in Freon and the full scale rotor performance data obtained in air. It was determined that Reynolds number effects may be of the same magnitude or smaller than rotor solidity effects or blade elastic modeling in rotor aerodynamic performance testing.

Yeager, W. T., Jr.↗

DOE OSTI2022

Direct Correlation of the Salt-Reduced Diffusivities of Organic Solvents with the Solvent’s Mole Fraction

We report that lithium bis(trifluoromethanesulfonyl)imide (LiTFSI) in organic solvents (especially propylene carbonate) has demonstrated extraordinary pseudocapacitive performance as an electrolyte in the supercapacitor configuration. However, the influence of the solvated ions on the diffusivity of the solvent molecules is yet to be understood. We examine the impact of LiTFSI on the diffusivity in five organic solvents: acetonitrile (ACN), tetrahydrofuran (THF), methanol (MeOH), dimethyl sulfoxide (DMSO), and propylene carbonate (PC) using a combination of neutron scattering, conductivity measurements, and molecular dynamics simulations. The extent of the diffusivity reduction in the concentration regime of ≤1 M directly correlates with the solvent mole fraction at which the solvation shells around Li + ions are of similar size in all the solvents, resulting in a universal ~50% reduction in the solvent diffusivity. These results provide guidance for formulation of the new electrolytes to enhance the performance of energy storage devices.

conductivity↗

NASA NTRS1991

Heat transfer in a compact heat exchanger containing rectangular channels and using helium gas

Development of a National Aerospace Plane (NASP), which will fly at hypersonic speeds, require novel cooling techniques to manage the anticipated high heat fluxes on various components. A compact heat exchanger was constructed consisting of 12 parallel, rectangular channels in a flat piece of commercially pure nickel. The channel specimen was radiatively heated on the top side at heat fluxes of up to 77 W/sq cm, insulated on the back side, and cooled with helium gas flowing in the channels at 3.5 to 7.0 MPa and Reynolds numbers of 1400 to 28,000. The measured friction factor was lower than that of the accepted correlation for fully developed turbulent flow, although the uncertainty was high due to uncertainty in the channel height and a high ratio of dynamic pressure to pressure drop. The measured Nusselt number, when modified to account for differences in fluid properties between the wall and the cooling fluid, agreed with past correlations for fully developed turbulent flow in channels. Flow nonuniformity from channel-to-channel was as high as 12 pct above and 19 pct below the mean flow.

Olson, D. A.↗

DOE OSTI2022

Entanglement and correlations in fast collective neutrino flavor oscillations

Collective neutrino oscillations play a crucial role in transporting lepton flavor in astrophysical settings like supernovae and neutron star binary merger remnants, which are characterized by large neutrino densities. In these settings, simulations in the mean-field approximation show that neutrino-neutrino interactions can overtake vacuum oscillations and give rise to fast collective flavor evolution on time-scales t ∝ μ –1 , with μ proportional to the local neutrino density. In this work, we study the full out-of-equilibrium flavor dynamics in simple multi-angle geometries displaying fast oscillations in the mean field linear stability analysis. Focusing on simple initial conditions, we analyze the production of pair correlations and entanglement in the complete many-body-dynamics as a function of the number N of neutrinos in the system, for up to thousands of neutrinos. Similarly to simpler geometries with only two neutrino beams, we identify three regimes: stable configurations with vanishing flavor oscillations, marginally unstable configurations with evolution occurring on long time scales τ ≈ µ –1 $\sqrt{N}$, and unstable configurations showing flavor evolution on short time scales τ ≈ μ –1 log(N). Here, we present evidence that these fast collective modes are generated by the same dynamical phase transition which leads to the slow bipolar oscillations, establishing a connection between these two phenomena and explaining the difference in their time scales. We conclude by discussing a semi-classical approximation which reproduces the entanglement entropy at short to medium time scales and can be potentially useful in situations with more complicated geometries where classical simulation methods starts to become inefficient.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2025

Time correlations from steady-state expectation values

Recovering properties of correlation functions is typically challenging. On one hand, experimentally, it requires measurements with a temporal resolution finer than the system's dynamics. On the other hand, analytical or numerical analysis requires solving the system evolution. Here, we use recent results of quantum metrology with continuous measurements to derive general lower bounds on the relaxation and second-order correlation times that are both easy to calculate and measure. These bounds are based solely on steady-state expectation values and their derivatives with respect to a control parameter, and can be readily extended to the autocorrelation of arbitrary observables. We validate our method on two examples of critical quantum systems: a critical driven-dissipative resonator, where the bound matches analytical results for the dynamics, and the infinite-range Ising model, where only the steady state is solvable and thus the bound provides information beyond the reach of existing analytical approaches. Our results can be applied to experimentally characterize ultrafast systems, and to theoretically analyze many-body models with dynamics that are analytically or numerically hard.

Górecki, Wojciech [INFN, Pavia]↗

DOE OSTI2025

Time correlations from steady-state expectation values

Górecki, Wojciech [INFN, Pavia]↗

DOE OSTI2023

Probing DNA structural heterogeneity by identifying conformational subensembles of a bicovalently bound cyanine dye

DNA is a re-configurable, biological information-storage unit, and much remains to be learned about its heterogeneous structural dynamics. For example, while it is known that molecular dyes templated onto DNA exhibit increased photostability, the mechanism by which the structural dynamics of DNA affect the dye photophysics remains unknown. Here, we use femtosecond, two-dimensional electronic spectroscopy measurements of a cyanine dye, Cy5, to probe local conformations in samples of single-stranded DNA (ssDNA–Cy5), double-stranded DNA (dsDNA–Cy5), and Holliday junction DNA (HJ–DNA–Cy5). A line shape analysis of the 2D spectra reveals a strong excitation–emission correlation present in only the dsDNA–Cy5 complex, which is a signature of inhomogeneous broadening. Molecular dynamics simulations support the conclusion that this inhomogeneous broadening arises from a nearly degenerate conformer found only in the dsDNA–Cy5 complex. These insights will support future studies on DNA’s structural heterogeneity.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2026

Temporal entanglement transitions in the periodically driven Ising chain

Periodically driven quantum systems can host non-equilibrium phenomena without static analogs, including in their entanglement dynamics. Here, we discover (TET) in a Floquet spin chain, which correspond to a quantum phase transition in the spectrum of the entanglement Hamiltonian and are signaled by dynamical spontaneous symmetry breaking. We identify the symmetry principles underlying these transitions: they appear when the driven Hamiltonian preserves global symmetry (here, ℤ2), the initial state respects this symmetry, and the reduced density matrix carries weight in both subsystem-parity sectors, with TET occurring precisely when the sector weights become equal (given the previous two conditions are also satisfied). Intriguingly, we find these transitions across a broad range of driving frequencies (from adiabatic to high-frequency regime) and independently of drive details, where they manifest as periodic, sharp entanglement spectrum reorganizations marked by the Schmidt-gap closure, a vanishing entanglement echo, and symmetry-quantum-number flips, while remaining invisible to conventional local observables. At high frequencies, the entanglement Hamiltonian acquires an intrinsic timescale decoupled from the drive period, rendering the transitions genuine steady-state features. Finite-size scaling reveals universal critical behavior with correlation-length exponent 𝜈 = 1, matching equilibrium Ising universality despite its emergence from purely dynamical mechanisms decoupled from static criticality. Furthermore, our work establishes TET as novel features in Floquet quantum matter.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Ions Tune Interfacial Water Structure and Modulate Hydrophobic Interactions at Silica Surfaces

The structure and ultrafast dynamics of the electric double layer (EDL) are central to chemical reactivity and physical properties at solid/aqueous interfaces. While the Gouy–Chapman–Stern model is widely used to describe EDLs, it is solely based on the macroscopic electrostatic attraction of electrolytes for the charged surfaces. Structure and dynamics in the Stern layer are, however, more complex because of competing effects due to the localized surface charge distribution, surface–solvent–ion correlations, and the interfacial hydrogen bonding environment. Here, we report combined time-resolved vibrational sum frequency generation (TR-vSFG) spectroscopy with ab initio DFT-based molecular dynamics simulations (AIMD/DFT-MD) to get direct access to the molecular-level understanding of how ions change the structure and dynamics of the EDL. We show that innersphere adsorbed ions tune the hydrophobicity of the silica–aqueous interface by shifting the structural makeup in the Stern layer from dominant water–surface interactions to water–water interactions. This drives an initially inhomogeneous interfacial water coordination landscape observed at the neat interface toward a homogeneous, highly interconnected in-plane 2D hydrogen bonding (2D-HB) network at the ionic interface, reminiscent of the canonical, hydrophobic air–water interface. This ion-induced transformation results in a characteristic decrease of the vibrational lifetime (T 1 ) of excited interfacial O–H stretching modes from T 1 ~ 600 fs to T 1 ~ 250 fs. Hence, we propose that the T 1 determined by TR-vSFG in combination with DFT-MD simulations can be widely used for a quantitative spectroscopic probe of the ion kosmotropic/chaotropic effect at aqueous interfaces as well as of the ion-induced surface hydrophobicity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1991

Dynamics Explorer guest investigator

A data base of satellite particle, electric field, image, and plasma data was used to determine correlations between the fields and the particle auroral boundaries. A data base of 8 days of excellent coverage from all instruments was completed. The geomagnetic conditions associated with each of the selected data periods, the number of UV image passes per study day that were obtained, and the total number of UV images for each day are given in tabular form. For each of the days listed in Table 1, both Vector Electric Field Instrument (VEFI) electric potential data and LAPI integrated particle energy fluxes were obtained. On the average, between 8 and 11 passes of useful data per day were obtained. These data are displayed in a format such that either the statistical electric field model potential or the statistical precipitation energy flux could be superimposed. The Heppner and Maynard (1987) and Hardy et al. (1987) models were used for the electric potential and precipitation, respectively. In addition, the auroral image intensity along the Dynamics Explorer-2 satellite pass could be computed and plotted along with the LAPI precipitation data and Hardy et al. (1987) values.

Sojka, Jan J.↗