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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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Heterogeneous Composition of Oxygen-Evolving Complexes in Crystal Structures of Dark-Adapted Photosystem II

Photosystem II (PSII) is a homodimeric protein complex that catalyzes water oxidation at the oxygen-evolving complex (OEC), a heterocubanoid calcium-tetra-manganese cluster. Here, we analyze the omit electron-density peaks of the OEC’s metal ions in five X-ray free-electron laser PSII structures at a resolution between 2.15 Å and 1.95 Å. The omit peaks can be described by the total number of electrons and approximated by the variance of electron density distribution when the distributions are spherically symmetric. We show that the number of electrons of metal centers are different in the two OECs of PSII dimers, implying that either the oxidation states and/or occupancies of individual metal ions are different in the two monomers. In either case, we find that the two OECs of dark-adapted PSII dimers in crystals are not fully synchronized in the same expected S 1 state. Differences in redox states of the OEC in PSII only partially account for the observation that the electron densities integrate to a smaller number of electrons than expected. Differences between the determined and expected relative electron numbers are much larger than the estimated errors, indicating heterogeneity in the OEC composition. Here, the reported findings suggest that two OECs of dark-adapted PSII crystals are typically not fully synchronized in the S 1 state and likely generate heterogeneity in the crystallographical data of PSII intermediate structures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Melting Point Depression and Phase Identification of Sugar Alcohols Encapsulated in ZIF Nanopores

Sugar alcohols (SAs) have attractive characteristics as phase-change materials, but their relatively high melting temperature limits their application in the real world. Nanoconfinement can be a useful parameter to reduce the melting temperature to pragmatic ranges. Using molecular dynamics simulations, we investigate the phases and behaviors of encapsulated SA in ZIF-8 and ZIF-11, which cannot be experimentally observed. Based on reliable partial charges for the zeolitic imidazolate framework (ZIF) structures calculated by a density functional theory, structural analysis shows that the SA’s attractive interaction with the ZIF structure frustrates the SA crystallization and also elucidates the second-order phase transition between amorphous phases. A methodology is suggested to determine the phase transition temperature of confined materials and used to quantify the melting temperature depression of the ZIF-confined SAs. We also explored the thermal conductivity of SA-in-ZIF composites. Phonon frequency analysis verifies that the presence of SA molecules enhances the heat transfer by adding heat pathways between the nanoporous structure of ZIFs.

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

High-throughput predictions of metal–organic framework electronic properties: theoretical challenges, graph neural networks, and data exploration

Abstract With the goal of accelerating the design and discovery of metal–organic frameworks (MOFs) for electronic, optoelectronic, and energy storage applications, we present a dataset of predicted electronic structure properties for thousands of MOFs carried out using multiple density functional approximations. Compared to more accurate hybrid functionals, we find that the widely used PBE generalized gradient approximation (GGA) functional severely underpredicts MOF band gaps in a largely systematic manner for semi-conductors and insulators without magnetic character. However, an even larger and less predictable disparity in the band gap prediction is present for MOFs with open-shell 3 d transition metal cations. With regards to partial atomic charges, we find that different density functional approximations predict similar charges overall, although hybrid functionals tend to shift electron density away from the metal centers and onto the ligand environments compared to the GGA point of reference. Much more significant differences in partial atomic charges are observed when comparing different charge partitioning schemes. We conclude by using the dataset of computed MOF properties to train machine-learning models that can rapidly predict MOF band gaps for all four density functional approximations considered in this work, paving the way for future high-throughput screening studies. To encourage exploration and reuse of the theoretical calculations presented in this work, the curated data is made publicly available via an interactive and user-friendly web application on the Materials Project.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Crystallization of nanopore-confined imidazolium ionic liquids probed by temperature-resolved in situ grazing-incidence wide angle X-ray scattering (GIWAXS)

The crystallization behavior of ionic liquids (ILs) 1-butyl-3-methylimidazolium [BMIM] hexafluorophosphate [PF 6 ] and chloride [Cl] is investigated upon confinement in 2.3 or 8.2 nm diameter silica nanopore arrays, along with the effects of covalently modifying the pore walls with 1-(3-trimethoxysilylpropyl)3-methylimidazolium [TMS-MIM] + groups. In situ grazing-incidence wide angle x-ray scattering (GIWAXS) is performed during heating from as low as -110 °C to room temperature. Partially ordered “nanodomains” are observed in both ILs in the bulk molten state, but they are disrupted by nanoconfinement. Melting point depression consistent with capillary effects is observed for [BMIM][PF 6 ] in 2.3 nm pores. However, the melting point is elevated for [BMIM][PF 6 ] in 8.2 nm pores, which provide sufficient space to stabilize the crystalline phase. For [BMIM][Cl], crystallization is observed only in 8.2 nm bare silica pores, but the melting point is severely depressed. Tethering with IL-like [TMS-MIM + ] also promotes the crystallization of [BMIM][PF 6 ], resulting in elevated melting points. The combined effects of a larger pore size and pore surface tethering on [BMIM][PF 6 ] result in a single stable crystal phase that persists from -140 °C to 25 °C (vs. the bulk melting point of -11 °C). These results show that when ILs are used in confined systems, complex crystallization behavior can emerge depending on the counterion, pore size, and surface modification that require consideration of ion layering in the confined space in addition to surface free energy effects.

He, Yuxin [University of Kentucky, Lexington, KY (↗
DOE OSTI2022

Deep learning unresolved lensed light curves

ABSTRACT Gravitationally lensed sources may have unresolved or blended multiple images, and for time varying sources, the light curves from individual images can overlap. We use convolutional neural nets to both classify the light curves as due to unlensed, double, or quad lensed sources and fit for the time delays. Focusing on lensed supernova systems with time delays Δt ≳ 6 d, we achieve 100 per cent precision and recall in identifying the number of images and then estimating the time delays to σΔt ≈ 1 d, with a 1000× speedup relative to our previous Monte Carlo technique. This also succeeds for flux noise levels $\sim 10{{\ \rm per\ cent}}$. For Δt ∈ [2, 6] d, we obtain 94–98 per cent accuracy, depending on image configuration. We also explore using partial light curves where observations only start near maximum light, without the rise time data, and quantify the success.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Nucleon-nucleon scattering with perturbative pions: The uncoupled P-wave channels

Here, the uncoupled P-wave channels of nucleon-nucleon scattering are studied in an effective field theory (EFT) including a perturbative dibaryon field and perturbative pions. Good agreement between EFT results and the Nijmegen partial wave analysis is observed up to a center-of-mass momentum k ≈ 400 MeV. Using a method that combines renormalization and fitting together, the long-standing convergence problem of EFTs in these channels with perturbative pions, for momenta above the pion mass is addressed from a new perspective.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Persistent, “Mysterious” Seismoacoustic Signals Reported in Oklahoma State during 2019

Here, we report on the source of seismoacoustic pulses that were observed across the state of Oklahoma (OK) during summer of 2019, and the subject of national media coverage and speculation. Seismic network data collected across four U.S. states and interviews with witnesses to the pulse’s effect on residential structures demonstrate that they were triggered by routine ammunition disposal operations conducted by McAlester Army Ammunition Plant (McAAP). During these operations, conventional explosives destroy obsolete munitions stored in pits through a controlled sequence of electronically timed shots that occur over tens of minutes. Despite noise-abatement efforts that reduce coupling of acoustic energy with air, some lower frequency, subaudible (infrasonic) sound radiates from these shots as discrete pulses. We use nine months of blast log documents, seismic network records, analyst picks, and physical modeling to demonstrate that seismic stations as far as 640 km from McAAP sample these pulses, which record seasonal patterns in stratospheric and tropospheric winds, as well as the dynamic formation of waveguides and shadow zones. Digital short-term average to long-term average detectors that we augment with dynamic thresholds and time-binning operations identify these pulses with a fair probability, when compared with visual observations. Our analyses thereby provide estimates of observation rates for both partial and full sequences of these pulses, as well as single shots. We suggest that disposal operations can exploit existing, composite seismic networks to predict where residents are likely to witness blasting. Crucially, our data also show that dense seismic networks can record multiscale atmospheric processes in the absence of infrasound arrays.

58 GEOSCIENCES↗
DOE OSTI2020

Phase transformation of hydrous ringwoodite to the lower-mantle phases and the formation of dense hydrous silica

In order to understand the effects of H 2 O on the mineral phases forming under the pressure-temperature conditions of the lower mantle, we have conducted laser-heated diamond-anvil cell experiments on hydrous ringwoodite (Mg 2 SiO 4 with 1.1wt% H 2 O) at pressures between 29 and 59 GPa and temperatures between 1200 and 2400 K. Our experimental results show that hydrous ringwoodite (hRw) converts to crystalline dense hydrous silica, stishovite (Stv) or CaCl 2 -type SiO 2 (mStv), containing 1 wt% H 2 O together with Brd and MgO at the pressure-temperature conditions expected for shallow lower-mantle depths between approximately 660 to 1600 km. Considering lack of sign for melting in our experiments, our preferred interpretation of the observation is that Brd partially breaks down to dense hydrous silica and periclase (Pc), forming Brd + Pc + Stv mineralogy. Our experiments may provide an explanation for the enigmatic coexistence of Stv and Fp inclusions in lower-mantle diamonds

58 GEOSCIENCES↗
DOE OSTI2025

Spectral Properties of Globally Distributed ENA Fluxes across Diverse Regions of the Heliosphere

This study analyzes energetic neutral atom (ENA) spectral properties across distinct regions of globally distributed flux (GDF) sky maps, using Interstellar Boundary Explorer data from a full solar cycle, corrected for time dispersion. By time-shifting the data to the heliosheath using GDF source distances from D. B. Reisenfeld et al., we achieve a more accurate representation of heliosheath GDF energy spectra. We quantify ENA spectral characteristics, heliosheath line-of-sight-integrated proton pressure, and heliosheath proton temperature, comparing these to solar wind properties at 1 au and interplanetary scintillation-derived solar wind data. Our findings show that the spectral index is generally anticorrelated with heliosheath proton temperature and pressure, except in the central tail, where a partial positive correlation is observed. The lowest spectral index values occur when high-latitude heliosheath regions are dominated by fast solar wind from polar coronal holes. The south pole exhibits the flattest energy spectra due to plasma heating from both fast solar wind and a late-2014 pressure pulse. The central tail shows shorter variability (5–6 yr) for spectral index and heliosheath proton temperature, while proton pressure follows the 11 yr solar cycle. Most spectral shapes exhibit a “knee” distribution, peaking during solar maximum, with an “ankle” shape observed only at the south pole during solar cycle transitions. Asymmetry in proton pressure in the lobes is driven by the draping effect of the local interstellar magnetic field. This study provides insights into the energetic properties of GDF across the heliosphere, enhancing our understanding of the heliospheric environment.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1974

Formation of the luminosity-sensitive O I multiplet at 7774 A

Line profiles and equivalent widths were calculated for the 7774 A multiplet of O I for model atmospheres in the effective temperature range 6000-6500 K for surface gravities in the range log g = 4.0-1.0. A kinetic equilibrium treatment of line formation can partially account for the observed luminosity sensitivity of these lines and considerably modifies the derived microturbulent broadening parameter. Line profiles obtained from kinetic equilibrium line-formation theory are much deeper than LTE profiles, and new observations of Canopus are presented to verify the essential correctness of this treatment.

Johnson, H. R.↗
NASA NTRS1981

Mathematical specifications of the Onboard Navigation Package (ONPAC) simulator (revision 1)

The mathematical theory of the computational algorithms employed in the onboard navigation package system is described. This system, which simulates an onboard navigation processor, was developed to aid in the design and evaluation of onboard navigation software. The mathematical formulations presented include the factorized UDU(T) form of the extended Kalman filter, the equations of motion of the user satellite, the user clock equations, the observation equations and their partial derivatives, the coodinate transformations, and the matrix decomposition algorithms.

Dunham, J. B.↗
NASA NTRS1985

Navigation systems

The elements of the measurement and communications network comprising the global deep space navigation system (DSN) for NASA missions are described. Among the measurement systems discussed are: VLBI, two-way Doppler and range measurements, and optical measurements carried out on board the spacecraft. Processing of navigation measurement is carried out using two modules: an N-body numerical integration of the trajectory (and state transition partial derivatives) based on pre-guessed initial conditions; and partial derivatives of simulated observables corresponding to each actual observation. Calculations of velocity correction parameters is performed by precise modelling of all physical phenomena influencing the observational measurements, including: planetary motions; tracking station locations, gravity field structure, and transmission media effects. Some of the contributions to earth-relative orbit estimate errors for the Doppler/range system on board Voyager are discussed in detail. A line drawing of the DSN navigation system is provided.

Jordan, J. F.↗
NASA NTRS1992

Evolution of solar wind fluctuations and the influence of turbulent 'mixing'

We present various numerical and analytical solutions for the transport of solar wind turbulence. The model used takes into account the effects of convection, expansion, and wave propagation, as well as the recently illuminated effects of (non-WKB) 'mixing' terms. The radial evolution of the fluctuating kinetic energy, magnetic energy, and normalized cross helicity is computed, and, it is demonstrated that in appropriate limits the solutions converge to the WKB forms. In the general case, solutions which differ substantially from those predicted by WKB theory are obtained. The degree of turbulent 'mixing' shows considerable dependence on the nature of the turbulence, giving rise to varying levels, at 1 AU, of the ratio of 'inward' and 'outward' fluctuation energies and the ratio of kinetic to magnetic energies in the fluctuations. The transport properties described here may provide at least a partial explanation for the observed mixing of cross helicities with increasing heliocentric distance in the solar wind.

Oughton, S.↗
NASA NTRS1993

Calculation of scramjet inlet with thick boundary-layer ingestion

Numerical flowfields around a scramjet inlet model are simulated and analyzed. The present inlet flowfield is characterized by thick boundary-layer ingestion and strong viscous/inviscid interaction because of a combined effect of high hypersonic freestream Mach and low Reynolds numbers. Shock-induced separation further enlarges regions of viscous flows which occupy most of the inlet flowfield. Results obtained from the computations with the PARC code developed for ideal gas are presented for several 2D cases at various hypersonic Mach numbers ranging from 10 to 25, and two 3D simulations at Mach numbers of 12 and 19 are also discussed. Comparison between computation and experiment is made in terms of pressure distributions at the wall center line. Large discrepancy is observed and may be partially attributed to the lack of real gas and/or 3D effects in the simulation as well as to the uncertainty of the experiment.

Lai, H. T.↗
NASA NTRS1925

Determination and classification of the aerodynamic properties of wing sections

The following note, prepared for the NACA, contains several remarks on the possible improvement of the experimental determination of the aerodynamic properties of wing sections. It shows how errors of observation can subsequently be partially eliminated, and how the computation of the maxima or minima of aerodynamic characteristics can be much improved.

Munk, Max M↗
NASA NTRS2011

Enhancing a Simple MODIS Cloud Mask Algorithm for the Landsat Data Continuity Mission

The presence of clouds in images acquired by the Landsat series of satellites is usually an undesirable, but generally unavoidable fact. With the emphasis of the program being on land imaging, the suspended liquid/ice particles of which clouds are made of fully or partially obscure the desired observational target. Knowing the amount and location of clouds in a Landsat scene is therefore valuable information for scene selection, for making clear-sky composites from multiple scenes, and for scheduling future acquisitions. The two instruments in the upcoming Landsat Data Continuity Mission (LDCM) will include new channels that will enhance our ability to detect high clouds which are often also thin in the sense that a large fraction of solar radiation can pass through them. This work studies the potential impact of these new channels on enhancing LDCM's cloud detection capabilities compared to previous Landsat missions. We revisit a previously published scheme for cloud detection and add new tests to capture more of the thin clouds that are harder to detect with the more limited arsenal channels. Since there are no Landsat data yet that include the new LDCM channels, we resort to data from another instrument, MODIS, which has these bands, as well as the other bands of LDCM, to test the capabilities of our new algorithm. By comparing our revised scheme's performance against the performance of the official MODIS cloud detection scheme, we conclude that the new scheme performs better than the earlier scheme which was not very good at thin cloud detection.

Wilson, Michael J.↗
NASA NTRSDate not supplied

A Compact Dual-Band Bowtie Antenna for RF and ISM bands Operation

Traditionally, bowtie antennas have been known to exhibit wide impedance characteristics, omnidirectional radiation patterns, and linear polarization. There is a broad range of applications from medical imaging, archaeological survey, and Ground Penetrating Radar (GPR) to trackers and sensor networks where wideband bowtie antenna designs are required for their operations. Broadening the bandwidth of bowtie antenna requires widening the flare angle of the bowtie arms, which consequently results in a large surface area that may not be suitable for space-constrained applications. Moreover, drawback attributes of the wideband bowtie designs feature inconsistent radiation pattern across the bandwidth and low signal-to-noise (SNR) ratios. As it is known, the SNR would be improved in dual- or multi-band antennas due to their reduced bandwidth. To this end, dual-band/multi-band antennas are preferred over wideband antennas in applications where more than a single frequency of interest is present. Previously, a two-port double-dipole elements was reported, whose arms were orthogonally interleaved to facilitate operation in both the standard WLAN frequency bands (J. M. Steyn and et. al, Progress in Electromagnetic Research, Vol. – 10 pp. 151-161). Even though the antenna is not very compact it does exhibit good cross-polarization, moderate gain in both frequency bands. Another dual-band bowtie antenna which excites two bands using a single transmission line was reported (Wen Chao Zheng and et. al, IEEE Trans. Antennas propag., 2014). The design was compact and did not need multi-port feeding network. In this paper, a dual-band compact bowtie antenna operating at 900 MHz (RF band) and 2.45 GHz (ISM band) using a single excitation port is introduced. It is printed on a 1.54mm thick dielectric substrate (εr = 3.38). The antenna consists of two sets of bowtie arms, a microstrip transmission line to feed the bowtie arms, and a ground plane acting as a reflector to partially reduce the back radiation. One of the bowtie arms of each frequency is printed on the top layer and the other arm, which is mirror imaged, is printed on the bottom layer of the substrate. The length of the bowtie controls the resonance frequency of the antenna and the flare angle controls the bandwidth of the antenna. The microstrip transmission line, connected to a 50 Ω SMA probe, feeds the bowtie antenna. The compact antenna can be used for both RF and ISM band applications. The bowtie arms at the lower frequency band are miniaturized by elongating their electrical lengths. The influence of miniaturizing the bowtie arms and the supporting partial ground plane is observed in the reduced peak gain and degraded front-to-back ratio. These are partly neutralized using four quarter-wave choke-slots in the ground plane with two on each side of the feeding transmission line. The proposed antenna is numerically investigated and finalized by the finite-element based full-wave EM solver, ANSYS HFSS. The miniaturization has reduced the ground plane size by ~45% and the arms size by ~41%. In addition to the size reduction benefits, the antenna shows reasonable peak gain and front-to-back ratio in both the bands. The corresponding results will be presented and discussed at the conference.

Saininad Naik↗
NASA NTRSDate not supplied

Opposed-flow Spreading Flames: Effect of Sub-atmospheric Pressure on Spread and Burning Rates

Flame spread over solid fuels is a canonical problem in fire science, due to its direct implications on material flammability and importance in fire development. Flames in a microgravity environment can behave very differently than on Earth, posing additional risks for spaceflight life safety. Sub-atmospheric pressures in ground-based experiments have been proposed to approximately replicate the burning behavior of solid fuels in reduced gravity conditions because of similar effects on heat and mass transfer mechanisms from the flame to the solid. In opposed-flow flame spread, the solid fuel is heated by the flame ahead of its leading edge, and this process is strongly affected by the ambient conditions. In this work, we consider flames spreading over flat thin acrylic samples exposed to a forced flow of 20 cm/s, and pressures between 30 and 100 kPa. When radiation losses and chemical kinetic effects are neglected, experimental and theoretical results suggest an independence of the spread rate on pressure. However, the spread rate shows a decreasing trend with lower pressure in the range 30-60 kPa. The mass burning rate, calculated from the samples weight measured before and after the experiments, shows a similar trend. The flame length, on the other hand, shows a non-monotonic behavior, reaching a maximum at 60 kPa. Additionally, gas emissions measured during the experiments are used to estimate the heat release rate of the spreading flames. The comparison of the heat release rate obtained from the measured emissions and the estimated mass burning rates, suggests that chemical kinetics is not driving the decrease in flame spread observed at low pressures, whereas radiation losses could be responsible in analogy to what has been observed in micro and partial gravity studies. These results could provide more information to guide future Earth-based material flammability testing for spacecraft applications.

fire↗