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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 865 records · Page 48
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Stabilization of N6 and N8 anionic units and 2D polynitrogen layers in high-pressure scandium polynitrides

Abstract Nitrogen catenation under high pressure leads to the formation of polynitrogen compounds with potentially unique properties. The exploration of the entire spectrum of poly- and oligo-nitrogen moieties is still in its earliest stages. Here, we report on four novel scandium nitrides, Sc 2 N 6 , Sc 2 N 8 , ScN 5, and Sc 4 N 3 , synthesized by direct reaction between yttrium and nitrogen at 78-125 GPa and 2500 K in laser-heated diamond anvil cells. High-pressure synchrotron single-crystal X-ray diffraction reveals that in the crystal structures of the nitrogen-rich Sc 2 N 6 , Sc 2 N 8, and ScN 5 phases nitrogen is catenated forming previously unknown N 6 6 − and N 8 6 − units and$${\!\,}_{\infty }{\!\,}^{2}({{{{{\rm{N}}}}}}_{5}^{3-})$$ ∞ 2 ( N 5 3 − ) anionic corrugated 2D-polynitrogen layers consisting of fused N 12 rings. Density functional theory calculations, confirming the dynamical stability of the synthesized compounds, show that Sc 2 N 6 and Sc 2 N 8 possess an anion-driven metallicity, while ScN 5 is an indirect semiconductor. Sc 2 N 6 , Sc 2 N 8 , and ScN 5 solids are promising high-energy-density materials with calculated volumetric energy density, detonation velocity, and detonation pressure higher than those of TNT.

Science & Technology - Other Topics↗
DOE OSTI2020

Observing the three-dimensional dynamics of supported metal complexes

Dynamics are intricately linked with activity and selectivity when it comes to catalysis, as noted for instance in the enzymatic principles of induced fit and allostery, and yet the range of motions heterogeneous catalytic sites are able to undergo is poorly understood. Solid-state nuclear magnetic resonance (NMR) spectroscopy is perhaps the only tool capable of probing the rapid conformational dynamics found in heterogeneous catalysts but has historically been restricted by its low sensitivity, limiting the detail with which structures can be resolved. In this work, we apply solid-state NMR and dynamic nuclear polarization, in combination with density functional theory modeling, to reveal the high-resolution structure and motional freedom of a scandium supported complex in three dimensions. The results are contrasted with the study of the analogous homoleptic complex in the crystalline state, highlighting the impacts that surface structure may have on the dynamics of supported complexes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Non-thermal structural transformation of diamond driven by x-rays

Intense x-ray pulses can cause the non-thermal structural transformation of diamond. At the SACLA XFEL facility, pump x-ray pulses triggered this phase transition, and probe x-ray pulses produced diffraction patterns. Time delays were observed from 0 to 250 fs, and the x-ray dose varied from 0.9 to 8.0 eV/atom. The intensity of the (111), (220), and (311) diffraction peaks decreased with time, indicating a disordering of the crystal lattice. From a Debye–Waller analysis, the rms atomic displacements perpendicular to the (111) planes were observed to be significantly larger than those perpendicular to the (220) or (311) planes. At a long time delay of 33 ms, graphite (002) diffraction indicates that graphitization did occur above a threshold dose of 1.2 eV/atom. These experimental results are in qualitative agreement with XTANT+ simulations using a hybrid model based on density-functional tight-binding molecular dynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1990

A comparison of the radial distribution of molecular gas and non-thermal radio continuum in spiral disks

The present study includes 65 spiral galaxies selected from the Five College Radio Astronomy Observatory (FCRAO) Extragalactic CO Survey for which the major axis distributions of CO emission and 1.49 GHz radio continuum emission are well determined. The radial distribution of the CO emission has been measured with the FCRAO at positions along the major axis that are spaced by one half power beam width (HPBW) (45 seconds). The radial profile of the 1.49 GHz radio continuum emission was constructed by determining the radio emission at the location of the CO measurements from the 1.49 GHz maps of Condon (1987). Large, greater than a factor of ten, radially decreasing gradients in the star formation efficiency are observed for a small percentage, approx. 10 percent, of the spirals in this sample. The majority of spirals, however, are associated with small gradients in the star formation efficiency that do not systematically increase or decrease with radius. That the star formation efficiency does not systematically decrease with radius tends to argue against a global dynamical mechanism, such as a spiral density wave, for being the dominant mechanism triggering disk star formation for the majority of spirals in this sample. The results tend to support the view that the star formation in spiral disks is dominated by a local process that depends more on the molecular cloud properties than the dynamical structure of a galaxy.

Devereux, Nicholas A.↗
DOE OSTI2021

Optimal Linear Water Density for Proton Transport in Tunnel Oxides

Proton intercalation and transport is key to pseudocapacitive energy storage of oxide electrodes in acidic electrolytes. Although proton transport in water confined in layered or 2D materials is attracting great interest, much less is known about how the proton is transported in the 1D channels of tunnel oxides such as hexagonal WO 3 (h-WO 3 ). Here, we use first-principles molecular dynamics to reveal an optimal linear density of four water molecules per nanometer that yields the highest proton diffusivity. The volcano shape of proton diffusivity versus linear water density is a result of balancing the linear hydrogen-bond chain and the rotation of the water molecules to enable the Grotthuss mechanism. Furthermore, this insight provides a unifying view of proton transport along a single file of water molecules confined in hydrophilic 1D channels.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1974

A dynamic pressure generator for checking complete pressure sensing systems installed on an airplane

A portable dynamic pressure generator, how it operates, and a test setup on an airplane are described. The generator is capable of providing a sinusoidal pressure having a peak-to-peak amplitude of 3.5 N/sq cm (5 psi) at frequencies ranging from 100 hertz to 200 hertz. A typical power spectral density plot of data from actual dynamic pressure fluctuation tests within the air inlet of the YF-12 airplane is presented.

Demarco, D. M.↗
DOE OSTI2019

Coupling constant corrections in a holographic model of heavy ion collisions with nonzero baryon number density

Sufficiently energetic collisions of heavy ions result in the formation of a droplet of a strongly coupled liquid state of QCD matter known as quark-gluon plasma. By using gauge-gravity duality (holography), a model of a rapidly hydrodynamizing and thermal- izing process like this can be constructed by colliding sheets of energy density moving at the speed of light and tracking the subsequent evolution. In this work, we consider the dual gravitational description of such collisions in the most general bulk theory with a four-derivative gravitational action containing a dynamical metric and a gauge field in five dimensions. Introducing the bulk gauge field enables the analysis of collisions of sheets which carry nonzero “baryon” number density in addition to energy density. Introducing the four-derivative terms enables consideration of such collisions in a gauge theory with finite gauge coupling, working perturbatively in the inverse coupling. While the dynamics of energy and momentum in the presence of perturbative inverse-coupling corrections has been analyzed previously, here we are able to determine the effect of such finite coupling corrections on the dynamics of the density of a conserved global charge, which we take as a model for the dynamics of nonzero baryon number density. In accordance with expectations, as the coupling is reduced we observe that after the collisions less baryon density ends up stopped at mid-rapidity and more of it ends up moving near the lightcone.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Imaging velocity interferometer system for any reflector (VISAR) diagnostics for high energy density sciences

Two variants of optical imaging velocimetry, specifically the one-dimensional streaked line-imaging and the two-dimensional time-resolved area-imaging versions of the Velocity Interferometer System for Any Reflector (VISAR), have become important diagnostics in high energy density sciences, including inertial confinement fusion and dynamic compression of condensed matter. Here, we give a brief review of the historical development of these techniques, then describe the current implementations at major high energy density (HED) facilities worldwide, including the OMEGA Laser Facility and the National Ignition Facility. We illustrate the versatility and power of these techniques by reviewing diverse applications of imaging VISARs for gas-gun and laser-driven dynamic compression experiments for materials science, shock physics, condensed matter physics, chemical physics, plasma physics, planetary science and astronomy, as well as a broad range of HED experiments and laser-driven inertial confinement fusion research.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

Effect of graphitic anode surface functionalization on the structure and dynamics of electrolytes at the interface

Surface termination on a graphitic surface and the type of electrolytes in lithium-ion batteries (LIBs) play an important part in determining the structure, composition, and thus, the quality of the emergent solid electrolyte interphase. In this paper, we analyze the structure and dynamics of electrolyte molecules in multi-component electrolyte with varying species compositions combinatorially paired with four different graphitic surfaces terminated with hydrogen, hydroxyl, carbonyl, and carboxyl to explore the interplay between surface chemistry and electrolyte dynamics at electrode/electrolyte interfaces. Addition of dimethyl carbonate and fluoroethylene carbonate brought substantial changes in the ethylene carbonate (EC) and LiPF6 surface population density for hydroxyl and carbonyl surfaces. Strong density oscillation and drastic slowing of the dynamics of the electrolyte molecules at the interface are reported for all the systems. While these observations are universal, carboxyl surfaces have the strongest local and long-range effects. Characterization of the average dipole direction at the interface shows strong orientational preferences of ethylene carbonate molecules. EC molecules are preferred to be oriented either almost parallel or perpendicular to the hydroxyl surface, are tilted between parallel and perpendicular with a higher angle of incidence of the dipole vs surface normal on the carbonyl surface than on the hydroxyl surface, and are oriented perpendicularly against the carboxyl surface. These differences highlight the significant effect of graphite surface termination on the dynamics of the electrolytes and provide insight into the complex interplays between electrolyte species and graphite anode in LIBs.

Rustam, Sabiha (ORCID:0000000224248153)↗
DOE OSTI2024

Ligand Controls Excited Charge Carrier Dynamics in Metal-Rich CdSe Quantum Dots: Computational Insights

Small metal-rich semiconducting quantum dots (QDs) are promising for solid-state lighting and single-photon emission due to their highly tunable yet narrow emission line widths. Nonetheless, the anionic ligands commonly employed to passivate these QDs exert a substantial influence on the optoelectronic characteristics, primarily owing to strong electron–phonon interactions. In this work, we combine time-domain density functional theory and nonadiabatic molecular dynamics to investigate the excited charge carrier dynamics of Cd 28 Se 17 X 22 QDs (X = HCOO – , OH – , Cl – , and SH – ) at ambient conditions. These chemically distinct but regularly used molecular groups influence the dynamic surface-ligand interfacial interactions in Cd-rich QDs, drastically modifying their vibrational characteristics. The strong electron–phonon coupling leads to substantial transient variations at the band edge states. The strength of these interactions closely depends on the physicochemical characteristics of passivating ligands. Consequently, the ligands largely control the nonradiative recombination rates and emission characteristics in these QDs. Our simulations indicate that Cd 28 Se 17 (OH) 22 has the fastest nonradiative recombination rate due to the strongest electron–phonon interactions. Conversely, QDs passivated with thiolate or chloride exhibit considerably longer carrier lifetimes and suppressed nonradiative processes. The ligand-controlled electron–phonon interactions further give rise to the broadest and narrowest intrinsic optical line widths for OH and Cl-passivated single QDs, respectively. Finally, obtained computational insights lay the groundwork for designing appropriate passivating ligands on metal-rich QDs, making them suitable for a wide range of applications, from blue LEDs to quantum emitters.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Ni and Co Incorporation in Forsterite: A Density Functional Theory Study with Hubbard Correction

Ni and Co are critical elements for the world economy and modern technologies. Mafic and ultramafic deposits represent low-grade yet abundant alternatives to traditional Ni and Co ores. Here, in this work, density functional theory (DFT) with the Hubbard U correction (DFT+U) was used to simulate the incorporation of Ni and Co in forsterite (Mg 2 SiO 4 ), the Mg endmember of olivine, a common mineral in mafic and ultramafic rocks. Hubbard U terms for Ni and Co were parametrized using a series of oxide, hydroxide, carbonate, silicate, and sulfide minerals relevant to extraction and recovery of Ni and Co from mafic and ultramafic deposits. Electronic, energetic, magnetic, and structural properties were considered in the parametrization. For each of Ni and Co, an effective Hubbard correction (U eff ) value that optimized agreement with either experimental data or a hybrid exchange-correlation functional for all of the minerals considered is reported. DFT+U ab initio molecular dynamics (AIMD) simulations of Ni and Co incorporated into the M1 and M2 octahedral sites of forsterite were then performed. Ni and Co substitution in the M1 site was more energetically favorable than substitution in the M2 site, in agreement with published partition coefficients. AIMD trajectories were used to compute extended X-ray absorption fine structure (EXAFS) spectra of Ni in the M1 and M2 sites for direct fitting to a published experimental spectrum of Ni in a natural San Carlos olivine sample. The results of the fit indicated that ordering of Ni in the M1 site was not as strong at the low Ni concentrations relevant to mafic and ultramafic silicate minerals as that at the higher concentrations of the Ni-Mg olivine solid solutions studied to date.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1992

Light element nucleosynthesis - A false clue?

It is proposed that the dynamically estimated value for the cosmological density parameter, Omega(dy) = 0.15 x 10 exp +/- 0.20, reflects the baryon density at decoupling, resulting in lower initial, primordial values of D and the He-3 than are observed. An early generation of massive stars, forming somewhat after decoupling, collapses to black holes with masses of about 10 exp 6.5 solar masses. If they later accrete gas and emit a quasarlike (X, gamma)-ray spectrum, then (gamma, (He-4)) photodisintegration reactions will increase D and He-3 to the observed range, leaving a high-energy background radiation field similar to that observed. The massive black holes become the dynamically observed dark matter galactic halos. This scenario obviates the need for nonbaryonic dark matter and provides a specific form for the requisite baryonic dark matter; it thus reduces the number of density parameters: Omega(0) - Omega(dy) = Omega(BBN) is approximately equal to 0.15.

Gnedin, N. IU.↗
DOE OSTI2023

Molecular Rotations, Multiscale Order, Hyperuniformity, and Signatures of Metastability during the Compression/Decompression Cycles of Amorphous Ices

We model, via large-scale molecular dynamics simulations, the isothermal compression of low-density amorphous ice (LDA) to generate high-density amorphous ice (HDA) and the corresponding decompression extending to negative pressures to recover the low-density amorphous phase (LDA HDA ). Both LDA and HDA are nearly hyperuniform and are characterized by a dynamical HBN, showing that amorphous ices are nonstatic materials and implying that nearly hyperuniformity can be accommodated in dynamical networks. In correspondence with both the LDA-to-HDA and the HDA-to-LDA HDA phase transitions, the (partial) activation of rotational degrees of freedom activates a cascade effect that induces a drastic change in the connectivity and a pervasive reorganization of the HBN topology which, ultimately, break the samples’ hyperuniform character. Key to this effect is the rapid rate at which changes occur, and not their magnitude. The inspection of structural properties from the short- to the long-range shows that signatures of metastability are present at all length-scales, hence providing further solid evidence in support of the liquid–liquid critical point scenario. LDA and LDA HDA differ in terms of HBN and structural properties, implying that they are distinct low-density glasses. Our work unveils the role of molecular rotations in the phase transitions between amorphous ices and shows how the unfreezing of rotational degrees of freedom generates a cascade effect that propagates over multiple length-scales. Our findings greatly improve our basic understanding of water and amorphous ices and can potentially impact the field of molecular network-forming materials at large.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1992

Comparison of high temperature, high frequency core loss and dynamic B-H loops of a 2V-49Fe-49Co and a grain oriented 3Si-Fe alloy

The design of power magnetic components such as transformers, inductors, motors, and generators, requires specific knowledge about the magnetic and electrical characteristics of the magnetic materials used in these components. Limited experimental data exists that characterizes the performance of soft magnetic materials for the combined conditions of high temperature and high frequency over a wide flux density range. An experimental investigation of a 2V-49-Fe-49Co (Supermendur) and a grain oriented 3 Si-Fe (Magnesil) alloy was conducted over the temperature range of 23 to 300 C and frequency range of 0.1 to 10 kHz. The effects of temperature, frequency, and maximum flux density on the core loss and dynamic B-H loops for sinusoidal voltage excitation conditions are examined for each of these materials. A comparison of the core loss of these two materials is also made over the temperature and frequency range investigated.

Wieserman, W. R.↗
NASA NTRS1992

Comparison of high temperature, high frequency core loss and dynamic B-H loops of a 2V-49Fe-49Co and a grain oriented 3Si-Fe alloy

The design of power magnetic components such as transformers, inductors, motors, and generators, requires specific knowledge about the magnetic and electrical characteristics of the magnetic materials used in these components. Limited experimental data exists that characterizes the performance of soft magnetic materials for the combined conditions of high temperature and high frequency over a wide flux density range. An experimental investigation of a 2V-49-Fe-49Co (Supermendur) and a grain oriented 3 Si-Fe (Magnesil) alloy was conducted over the temperature range of 23 to 300 C and frequency range of 0.1 to 10 kHz. The effects of temperature, frequency, and maximum flux density on the core loss and dynamic B-H loops for sinusoidal voltage excitation conditions are examined for each of these materials. A comparison of the core loss of these two materials is also made over the temperature and frequency range investigated.

Wieserman, W. R.↗
NASA NTRS2009

The Thermal Evolution and Internal Structure of Saturn's Midsize Icy Satellites

The Cassini-Huygens mission is returning new geophysical data for the midsize, icy satellites of Saturn (i.e., satellites with radii between 100 and 1,000 km). These data have enabled a new generation of geophysical model studies for Phoebe, Iapetus, Rhea, Mimas, Tethys, Dione, as well as Enceladus (see Spencer et al. 2009). Here we consider the new model studies that have reported significant results elucidating the evolutionary histories and internal structures of these satellites. Those results have included their age, the development of their internal structures and mineralogies, which for greatest fidelity must be done concomitantly with coupled dynamical evolutions. Surface areas, volumes, bulk densities, spin rates, orbit inclinations, eccentricities, and distance from Saturn have changed as the satellites have aged. Heat is required to power the satellites evolution, but is not overly abundant for the midsized satellites. All sources of heat must be evaluated and taken into account. This includes their intensities and when they occur and are available to facilitate evolution, both internal and dynamical. The mechanisms of heat transport must also be included. However, to model these to high fidelity the material properties of the satellite interiors must be accurately known. This is not the case. Thus, we discuss what is known about these properties and how the uncertainties affect the estimation of heat sources, transport processes, and the consequential changes in composition and evolution. Phoebe has an oblate shape that may be in equilibrium with its spin period of ~9.3 h. Its orbital properties suggest that it is not one of the regular satellites, but is a captured body. Its density is higher than that of the other satellites, consistent with formation in the solar nebula rather than from material around Saturn. Oblate shape and high density are unusual for objects in this size range, and may indicate that Phoebe was heated by Al-26 decay soon after its formation, which is consistent with some models of the origin of Kuiper belt objects. Iapetus has the shape of a hydrostatic body with a rotation period near 16 h. It subsequently despun to its current synchronous rotation state, ~79 day period. These observations are sufficient to constrain the required heating in Iapetus early history, suggesting that it formed several My after CAI condensation. Because Saturn had to be present for Iapetus to form, this date also constrains the age of Saturn and how long it took to form. Both shape and gravitational data are available for Rhea. Gravity data were obtained from the single Cassini flyby during the prime mission and within the uncertainties cannot distinguish between hydrostatic and non-hydrostatic gravitational fields. Both Dione and Tethys display evidence of smooth terrains, with Dione's appearing considerably younger. Both are conceivably linked to tidal heating in the past, but the low rock abundance within Tethys and the lack of eccentricity excitation of Tethys orbit today make explaining this satellite's geology challenging.

Matson, Dennis L.↗
NASA NTRS1988

Observations of diffractive interstellar scintillation phenomena

Recent observations of radio-source angular broadening and pulsar dynamic spectra are reviewed, with the goal of determining the spectrum of the interstellar density irregularities and the sources which generate the turbulence. Measurements of angular broadening and certain aspects of pulsar dynamic spectra favor quasi-Kolmogorov density spectra, which are power-law with an index less than 4. However, pulsar dynamic spectra frequently display phenomena such as drifting bands or quasi-periodic structures which seem to require spectra with more power at long wavenumbers than can be supplied by quasi-Kolmogorov spectra.

Spangler, Steven R.↗