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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 721 records · Page 40
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Role of Metal Selection in the Radiation Stability of Isostructural M-UiO-66 Metal–Organic Frameworks

Robust and versatile metal–organic frameworks (MOFs) have emerged as sophisticated scaffolds to meet the critical needs of the nuclear community, but their performance depends on their underexplored structural integrities in high- radiation fields. The contributions of selected metal nodes in the radiation stability of MOFs within the isostructural M-UiO-66 series (where M = Zr, Ce, Hf, Th, and Pu; Zr-UiO-66 experiments were executed in a previous work) have been determined. Ce-, Hf-, and Th-UiO-66 MOF samples were irradiated via gamma and He-ion methodologies to obtain doses up to 3 MGy and 85 MGy, respectively, the latter strikingly higher than that obtained in most other studies. Appreciable self-irradiation constituted the total absorbed doses, up to 31 MGy of the gamma-irradiated Pu-UiO-66 samples. Structural degradation was ascertained by powder X-ray diffraction, X-ray total scattering, vibrational spectroscopy, and, where possible, N 2 physisorption isotherms. Diffuse reflectance infrared Fourier transform spectroscopy provided atomic-level mechanistic insights to reveal that the node-linker connection was most susceptible to radiation damage. Density functional theory calculations were performed on cluster models to evaluate the binding energy of the linkers to each metal node. Here, while the isostructures disclosed the same breakdown signatures, distinct radiation sensitivity as a function of metal selection was evident and followed the trend Hf-UiO-66 ~ Zr-UiO-66 > Th-UiO-66 > Pu-UiO-66 > Ce-UiO-66. We anticipate that these endeavors will contribute to the rational design of radiation-resistant materials for targeted applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Damped spin waves in the intermediate ordered phases in Ni 3 V 2 O 8

Here, spin dynamics in the intermediate ordered phases (between 4 and 9 K) in Ni 3 V 2 O 8 have been studied with inelastic neutron scattering. It is found that the spin waves are very diffuse, indicative of short lived correlations and the coexistence of paramagnetic moments with the long-range ordered state.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Testing eternal inflation with the kinetic Sunyaev Zel'dovich effect

Perhaps the most controversial idea in modern cosmology is that our observable universe is contained within one bubble among many, all inhabiting the eternally inflating multiverse. One of the few way to test this idea is to look for evidence of the relic inhomogeneities left by the collisions between other bubbles and our own. Such relic inhomogeneities will induce a coherent bulk flow over Gpc scales. Therefore, bubble collisions leave unique imprints in the cosmic microwave background (CMB) through the kinetic Sunyaev Zel'dovich (kSZ) effect, temperature anisotropies induced by the scattering of photons from coherently moving free electrons in the diffuse intergalactic medium. The kSZ signature produced by bubble collisions has a unique directional dependence and is tightly correlated with the galaxy distribution; it can therefore be distinguished from other contributions to the CMB anisotropies. An important advantage of the kSZ signature is that it peaks on arcminute angular scales, where the limiting factors in making a detection are instrumental noise and foreground subtraction. This is in contrast to the collision signature in the primary CMB, which peaks on angular scales much larger than one degree, and whose detection is therefore limited by cosmic variance. In this paper, we examine the prospects for probing the inhomogeneities left by bubble collisions using the kSZ effect. We provide a forecast for detection using cross-correlations between CMB and galaxy surveys, finding that the detectability using the kSZ effect can be competitive with constraints from CMB temperature and polarization data.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Accelerated Deterministic Phonon Transport With Consistent Material Temperature and Intensities

Abstract We present a method for deterministically solving the frequency and temperature dependent phonon radiative transport (PRT) equation in the single-mode relaxation time (SMRT) approximation in the self-adjoint angular flux (SAAF) form. To handle the nonlinear coupling between the phonon intensities and the material temperature, we apply a linearization approach that is similar to one in thermal radiative transport. This procedure leads to the PRT equation with pseudo-scattering. The method presented includes acceleration of both the inner pseudo-scattering source iterations and outer temperature iteration with a gray diffusion synthetic acceleration (DSA) and Anderson acceleration, respectively. We use the finite-element method to discretize the PRT equation in space and the method of discrete ordinates (SN) for angular discretization. The proposed method is verified by a gray method of manufactured solutions problem and demonstrated on a problem using temperature and direction dependent multigroup data from lithium aluminate (LiAlO2). The iterative performance of the acceleration method in each test is then compared to the unaccelerated method.

Engineering↗
DOE OSTI2018

Hydroxide diffuses slower than hydronium in water because its solvated structure inhibits correlated proton transfer

Proton transfer via hydronium and hydroxide ions in water is ubiquitous. It underlies acid–base chemistry, certain enzyme reactions, and even infection by the flu. Despite two centuries of investigation, the mechanism underlying why hydroxide diffuses slower than hydronium in water is still not well understood. Herein, we employ state-of-the-art density-functional-theory-based molecular dynamics—with corrections for non-local van der Waals interactions, and self-interaction in the electronic ground state—to model water and hydrated water ions. At this level of theory, we show that structural diffusion of hydronium preserves the previously recognized concerted behaviour. However, by contrast, proton transfer via hydroxide is less temporally correlated, due to a stabilized hypercoordination solvation structure that discourages proton transfer. Specifically, the latter exhibits non-planar geometry, which agrees with neutron-scattering results. Asymmetry in the temporal correlation of proton transfer leads to hydroxide diffusing slower than hydronium.

Chen, Mohan↗
DOE OSTI2018

An Evaluation of Semiempirical Models for Partitioning Photosynthetically Active Radiation Into Diffuse and Direct Beam Components

Photosynthesis is more efficient under diffuse than direct beam photosynthetically active radiation (PAR) per unit PAR, but diffuse PAR is infrequently measured at research sites. We examine four commonly used semiempirical models (Erbs et al., 1982, https://doi.org/10.1016/0038-092X(82)90302-4; Gu et al., 1999, https://doi.org/10.1029/1999JD901068; Roderick, 1999, https://doi.org/10.1016/S0168- 1923(99)00028-3; Weiss & Norman, 1985, https://doi.org/10.1016/0168-1923(85)90020-6) that partition PAR into diffuse and direct beam components based on the negative relationship between atmospheric transparency and scattering of PAR. Radiation observations at 58 sites (140 site years) from the La Thuille FLUXNET data set were used for model validation and coefficient testing. All four models did a reasonable job of predicting the diffuse fraction of PAR (Φ) at the 30 min timescale, with site median r2 values ranging between 0.85 and 0.87, model efficiency coefficients (MECs) between 0.62 and 0.69, and regression slopes within 10% of unity. Model residuals were not strongly correlated with astronomical or standard meteorological variables. We conclude that the Roderick (1999, https://doi.org/10.1016/S0168- 1923(99)00028-3) and Gu et al. (1999, https://doi.org/10.1029/1999JD901068) models performed better overall than the two older models. Using the basic form of these models, the data set was used to find both individual site and universal model coefficients that optimized predictive accuracy. A new universal form of the model is presented in section 5 that increased site median MEC to 0.73. Site-specific model coefficients increased median MEC further to 0.78, indicating usefulness of local/regional training of coefficients to capture the local distributions of aerosols and cloud types.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Temperature Dependent Local Atomic Structure and Vibrational Dynamics of Barium Hydride and Calcium Hydride

Solid-state ionic conductors that exhibit pure ionic transport of hydride anions are rare. Here, we investigate two alkaline earth metal hydrides, barium hydride and calcium hydride, using neutron scattering techniques to understand how the local atomic environment plays a role in the diffusion of hydride ions. At high temperatures, barium hydride exhibits exceptional transport properties with ionic conductivities that are higher than those of many of the typical proton and oxide ion conductors in use today. Total neutron scattering and pair distribution function analysis reveal how a structural phase transition converts barium hydride from a modest ionic conductor into a fast ionic conductor through the introduction of disorder, deuterium site splitting, and dynamic structural fluctuations. Furthermore, neutron vibrational spectroscopy is employed to probe changes in the temperature evolution of the lattice dynamics and local energy landscape. These results improve our fundamental knowledge of the interplay between structure and dynamics governing a rare conduction process of hydride ions in solid-state materials.

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

Investigation of Low-Energy Lattice Dynamics and Their Role in Superionic Na Diffusion and Ultralow Thermal Conductivity of Na 3 PSe 4 as a Solid-State Electrolyte

The atomic dynamics of Na 3 PSe 4 were investigated using a combination of neutron scattering experiments and ab initio and machine-learned molecular dynamics simulations to probe the interplay of fast ionic diffusion with atomic vibrations (phonons) of the host lattice. Our results reveal the existence of low-energy vibrational modes, simultaneously involving motions of Na + ions and framework polyanion subunits, and show that these modes become strongly overdamped in the superionic regime as they couple with the Na + hopping process. In particular, the Na+ migration energy landscape is strongly impacted by low-energy phonons derived from a soft acoustic branch of the host lattice, which modulates the diameter of the Na + diffusion channel at the bottleneck. We find that an additional factor for the enhanced Na + conductivity in Na 3 PSe 4 is the presence of Na-vacancies, which also affect the low-frequency dynamics and thermal vibration amplitudes, pointing to an interplay between Na + vacancies and host dynamics, jointly enhancing ionic diffusivity. Finally, we investigate the origin of ultralow thermal conductivities in Na 3 PSe 4 and Na 3 PS 4 using Green–Kubo simulations and find that low-energy acoustic phonon modes of the overall crystal framework provide a dominant contribution to the thermal conductivity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Meso-scale anisotropic hydrogen segregation near grain-boundaries in polycrystalline nickel characterized by EBSD/SIMS

To study anisotropic hydrogen segregation and diffusion in nickel polycrystalline, Secondary Ion Mass Spectrometry (SIMS) and Electron Back Scattered Diffraction (EBSD) are integrated to investigate hydrogen distribution around grain boundaries. Hydrogen distribution in pre-charged samples were correlated with grain boundary character by integrating high-resolution grain microstructure from EBSD inverse pole figure map and low-resolution hydrogen concentration profile map from SIMS. This multimodal imaging instrumentation shows that grain boundaries in nickel can be categorized into two families based on behavior of hydrogen distribution crossing grain boundary: the first one includes random grain boundaries with fast hydrogen diffusivity, showing a sharp gap for hydrogen concentration profile cross the grain boundaries. The second family are special Σ3n grain boundaries with low hydrogen diffusivity, showing a smooth gradient of hydrogen concentration cross the grain boundary. Heterogeneous hydrogen distributions due to grain boundary family revealed by SIMS/EBSD on mesoscale further validate the recent hydrogen permeation data and anisotropic ab-initio calculations in nanoscale. The results highlight the fact that grain boundaries character impacts hydrogen distribution significantly.

Electron Back Scattered Diffraction↗
DOE OSTI2018

A Test Problem for Codes Solving the Discretized Diffusion Equation in Cartesian Geometry Derived Via Discrete Green’s Functions

We obtain here a solution to a zone-centered discretization of the one dimensional time-dependent diffusion equation with arbitrary initial conditions and source, constant absorption and scattering opacity, and constant zone size and time step. The solution is obtained using the discrete Green’s functions of the discretized equation. The solution of the discretized equation is useful in the testing of computer codes, because the code can be expected to agree with the solution to the discrete equation, to within small errors caused by roundoff. This is in contrast to solutions of the differential equation, with which the code results only approximately agree. Finally, the usefulness of the solution for tests of an inertial confinement fusion code is demonstrated.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Transport and chaos in lattice Sachdev-Ye-Kitaev models

We compute the transport and chaos properties of lattices of quantum Sachdev-Ye-Kitaev islands coupled by single fermion hopping, and with the islands coupled to a large number of local, low energy phonons. Furthermore, we find two distinct regimes of linear-in-temperature (T) resistivity, and describe the crossover between them. When the electron-phonon coupling is weak, we obtain the “incoherent metal” regime, where there is near-maximal chaos with front propagation at a butterfly velocity v B , and the associated diffusivity D chaos = $v$$^{2}_{B}$/(2πT) closely tracks the energy diffusivity. On the other hand, when the electron-phonon coupling is strong, and the linear resistivity is largely due to near-elastic scattering of electrons off nearly free phonons, we find that the chaos is far from maximal and spreads diffusively. We also describe the crossovers to low T regimes where the electronic quasiparticles are well defined.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Spatial and thermal signatures of α and β relaxations in glassy and glacial aliphatic ionic liquids

The competition between Coulomb and van der Waals interactions brings forth unique dynamic features and broad applications to ionic liquids. Herein, we present a combined calorimetric, X-ray diffraction, incoherent elastic, and quasi-elastic neutron scattering study, over a wide temperature range (180–340 K), of the relaxational dynamics of the liquid, supercooled liquid, crystalline, glassy, and glacial states of two model ionic liquids: tributylmethylammonium (a good glass-former) and butyltrimethylammonium (a good crystal-former) cations and the bis(trifluoromethanesulfonyl)imide anion. In both systems, we observed two distinct relaxation processes. Finally, the Q-dependence of the respective relaxation time shows that the α-process is diffusive, while the β-process is modulated by the structure of the liquids.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

Water-induced nanochannel networks in self-assembled block ionomers

Block ionomers cast from solution exhibit solvent-templated morphologies that can be altered by solvent-vapor annealing. When cast from a mixed solvent, a midblock-sulfonated pentablock ionomer self-assembles into spherical ionic microdomains that are loosely connected. Upon exposure to liquid water, nanoscale channels irreversibly develop between the microdomains due to swelling and form a continuous mesoscale network. In this work, we use electron tomography and real-time X-ray scattering to follow this transformation and show that the resultant morphology provides a highly effective diffusive pathway.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Formation of self-assembled gold nanoparticle supercrystals with facet-dependent surface plasmonic coupling

Metallic nanoparticles, such as gold and silver nanoparticles, can self-assemble into highly ordered arrays known as supercrystals for potential applications in areas such as optics, electronics, and sensor platforms. Here we report the formation of self-assembled 3D faceted gold nanoparticle supercrystals with controlled nanoparticle packing and unique facet-dependent optical property by using a binary solvent diffusion method. The nanoparticle packing structures from specific facets of the supercrystals are characterized by small/wide-angle X-ray scattering for detailed reconstruction of nanoparticle translation and shape orientation from mesometric to atomic levels within the supercrystals. We discover that the binary diffusion results in hexagonal close packed supercrystals whose size and quality are determined by initial nanoparticle concentration and diffusion speed. The supercrystal solids display unique facet-dependent surface plasmonic and surface-enhanced Raman characteristics. The ease of the growth of large supercrystal solids facilitates essential correlation between structure and property of nanoparticle solids for practical integrations.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Differential visualisation of a spectrally selective structure of strongly scattering objects

We describe a modification of the algorithm for the fast approximate solution of the diffuse optical tomography inverse problem. In this modification the amount of a priori (auxiliary) information necessary for the visualisation of the internal structure of the object is reduced by using a differential measurement scheme. The experiment is performed at two different wavelengths, and some a priori information, necessary to reconstruct only the spectrally selective component of the internal structure (the difference structure of the spatial distributions of the extinction coefficient at the wavelength employed), is replaced by the data of one of these measurements. (laser biophotonics)

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2015

A radio jet drives a molecular and atomic gas outflow in multiple regions within one square kiloparsec of the nucleus of the nearby galaxy IC5063

We analyzed near-infrared data of the nearby galaxy IC5063 taken with the Very Large Telescope SINFONI instrument. IC5063 is an elliptical galaxy that has a radio jet nearly aligned with the major axis of a gas disk in its center. The data reveal multiple signatures of molecular and atomic gas that has been kinematically distorted by the passage of the jet plasma or cocoon within an area of ∼1 kpc{sup 2}. Concrete evidence that the interaction of the jet with the gas causes the gas to accelerate comes from the detection of outflows in four different regions along the jet trail: near the two radio lobes, between the radio emission tip and the optical narrow-line-region cone, and at a region with diffuse 17.8 GHz emission midway between the nucleus and the north radio lobe. The outflow in the latter region is biconical, centered 240 pc away from the nucleus, and oriented perpendicularly to the jet trail. The diffuse emission that is observed as a result of the gas entrainment or scattering unfolds around the trail and away from the nucleus with increasing velocity. It overall extends for ≳700 pc parallel and perpendicular to the trail. Near the outflow starting points, the gas has a velocity excess of 600–1200 km s{sup −1} with respect to ordered motions, as seen in [Fe ii], Paα, or H{sub 2} lines. High H{sub 2} (1-0) S(3)/S(1) flux ratios indicate non-thermal excitation of gas in the diffuse outflow.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Cosmological Neutron Stars Produce Diffuse Axion X-Ray Signatures

Axion-like particles can be abundantly produced through scattering processes in the cores of neutron stars (NSs). If they are ultralight ($m_a \lesssim 10^{-4}$ eV), then they can efficiently convert to detectable photons in the external NS magnetospheres, and if they are heavy ($m_a \gtrsim 1$ eV), then they can decay into photons before reaching Earth. In this work, we search for the resulting X-ray signatures from both of these channels summing over the $\textit{cosmological}$ NS population. We compare the predicted axion-induced X-ray signal to the cosmic X-ray background today as measured by a number of instruments such as NuSTAR, HEAO, Swift, and INTEGRAL. We model the axion-induced signal using NS cooling simulations and magnetic field evolution models. We find no evidence for axions and derive strong constraints for both ultralight and heavy axion scenarios, covering new parameter space for the axion-photon and axion-nucleon couplings. Our results rule out the axion-explanation of the Magnificent Seven X-ray excess from nearby isolated NSs.

Cosmology and Nongalactic Astrophysics (astro-ph.C↗