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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Revisiting two thiophosphate compounds constituting d 0 transition metal HfP 2 S 6 and d 10 transition metal α-Ag 4 P 2 S 6 as multifunctional materials for combining second harmonic generation response and photocurrent response

Two acentric thiophosphate compounds, HfP 2 S 6 and α-Ag 4 P 2 S 6 , are revisited and studied as infrared nonlinear optical materials. HfP 2 S 6 and α-Ag 4 P 2 S 6 were structurally characterized without any property measurements. Here, in this work, HfP 2 S 6 and α-Ag 4 P 2 S 6 were synthesized via high temperature salt flux reactions. Low-temperature polymorph acentric α-Ag 4 P 2 S 6 was purified and grown as mm-sized crystals with the aid of AgBr flux. The AgBr flux was revealed to play an important role in stabilizing the acentric α-Ag 4 P 2 S 6 . The acentric α-Ag 4 P 2 S 6 transforms to centrosymmetric β-Ag 4 P 2 S 6 at 850(5) K, which is revealed by differential scanning calorimetry (DSC) analysis and powder X-ray diffraction experiments. HfP 2 S 6 and α-Ag 4 P 2 S 6 are discovered by UV-vis spectrum measurements as indirect bandgap semiconductors with bandgaps of 2.2(1) eV and 2.5(1) eV, respectively, which is supported by DFT calculations and TB-LMTO-ASA calculations. The bonding pictures of α-Ag 4 P 2 S 6 were studied by crystal orbital Hamilton population calculations (COHP) coupled with electron localization function (ELF) analysis. DFT calculations predict that HfP 2 S 6 and α-Ag 4 P 2 S 6 would exhibit different optical performances regardless of being constructed from identical [P 2 S 6 ] motifs. HfP 2 S 6 exhibits a low second harmonic generation (SHG) response, ~0.21 × AGS (for the sample of particle size of 25 μm). α-Ag 4 P 2 S 6 possesses moderate SHG response, ~0.61 × AGS (for the sample of particle size of 225 μm) coupled with a high laser damage threshold (LDT) of ~3.2 × AGS. Characteristics of high ambient stability, moderate bandgap and SHG response, type-I phase-matching capability, and high LDT together with the easy growth of large crystals make α-Ag 4 P 2 S 6 attractive for future infrared nonlinear optical applications. Photocurrent measurements found that α-Ag 4 P 2 S 6 and β-Ag 4 P 2 S 6 have high photocurrent response, 165 nA cm -2 and 135 nA cm -2 , respectively. α-Ag 4 P 2 S 6 is a new multifunctional material of the ternary Ag–P–S system, which combines nonlinear optical (NLO) properties and photocurrent response.

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

Surfactant

Surfactant is a tool to generate an SBOM for the files in a directory/system based on information contained in various file format, including but not limited to PE, ELF, Mach-O, Java classes, .NET assemblies, and various source code files/scripts. Gathered information can be output in a variety of different SBOM formats, and functionality is provided to manipulate and analyze SBOMs (merging, manual additions, querying info, etc). Users are able to add new features via a plugin system.

Lloyd, LeviJ↗
DOE OSTI2022

Impact of acute temperature and air pollution exposures on adult lung function: A panel study of asthmatics

Background Individuals with respiratory conditions, such as asthma, are particularly susceptible to adverse health effects associated with higher levels of ambient air pollution and temperature. This study evaluates whether hourly levels of fine particulate matter (PM 2.5 ) and dry bulb globe temperature (DBGT) are associated with the lung function of adult participants with asthma. Methods and findings Global positioning system (GPS) location, respiratory function (measured as forced expiratory volume at 1 second (FEV 1 )), and self-reports of asthma medication usage and symptoms were collected as part of the Exposure, Location, and Lung Function (ELF) study. Hourly ambient PM 2.5 and DBGT exposures were estimated by integrating air quality and temperature public records with time-activity patterns using GPS coordinates for each participant (n = 35). The relationships between acute PM 2.5 , DBGT, rescue bronchodilator use, and lung function collected in one week periods and over two seasons (summer/winter) were analyzed by multivariate regression, using different exposure time frames. In separate models, increasing levels in PM 2.5 , but not DBGT, were associated with rescue bronchodilator use. Conversely DBGT, but not PM 2.5 , had a significant association with FEV 1 . When DBGT and PM 2.5 exposures were placed in the same model, the strongest association between cumulative PM 2.5 exposures and the use of rescue bronchodilator was identified at the 0–24 hours (OR = 1.030; 95% CI = 1.012–1.049; p-value = 0.001) and 0–48 hours (OR = 1.030; 95% CI = 1.013–1.057; p-value = 0.001) prior to lung function measure. Conversely, DBGT exposure at 0 hours (β = 3.257; SE = 0.879; p-value>0.001) and 0–6 hours (β = 2.885; SE = 0.903; p-value = 0.001) hours before a reading were associated with FEV 1 . No significant interactions between DBGT and PM 2.5 were observed for rescue bronchodilator use or FEV 1 . Conclusions Short-term increases in PM 2.5 were associated with increased rescue bronchodilator use, while DBGT was associated with higher lung function (i.e. FEV 1 ). Further studies are needed to continue to elucidate the mechanisms of acute exposure to PM 2.5 and DBGT on lung function in asthmatics.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

DFT (and DMFT) for DFT users

The interesting properties of f -electron systems comes from a simultaneous existence of free and discrete level electrons. The challenge we have is to describe free electrons and discrete level electrons equally well in a unified picture. The ELF index can be used to find regions in real space where discrete level physics needs to be taken into account. We have identified the HO gas as a model system that can be used to gain insight about this kind of physics. We will use the HO gas model system for creating a functional suitable for these systems via the subsystem functional scheme. With a predictive capability for the rare earths and lanthindes, we can identify new materials with new/improved properties. This is crucial for, e.g., developing material and technology substitutes for addressing the challenges associated with the use of rare earth elements and other critical materials.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Synthesis, Crystal and Electronic Structures, Nonlinear Optical Properties, and Magnetic Properties of Two Thiophosphates: KInP 2 S 7 and KCrP 2 S 7

Two thiophosphates, KInP 2 S 7 and KCrP 2 S 7 , were structurally characterized without investigating any optical properties. Herein in this work, KInP 2 S 7 and KCrP 2 S 7 were revisited to investigate their optical and magnetic properties, respectively. Pure polycrystalline samples and crystals of KInP 2 S 7 and KCrP 2 S 7 were grown by high temperature solid state reactions, where mm-sized crystals of KCrP 2 S 7 were collected. KCrP 2 S 7 is isostructural to KInP 2 S 7 , which features a layered structure. KInP 2 S 7 and KCrP 2 S 7 possess close relationship to the layered thiophosphate M 2 P 2 S 6 (M = Fe, Co, Zn, etc.). The bonding pictures of KInP 2 S 7 were studied using the electron localization function (ELF) coupled with crystal orbital Hamilton population (COHP) calculations. The intrinsically distorted [PS 4 ] tetrahedra and [InS 6 ] octahedra are made by strong covalent P-S interactions and ionic In-S interactions, respectively. Electronic structure analysis confirmed that the optical properties of KInP 2 S 7 are mainly contributed to by [PS 4 ] tetrahedra together with small amounts of the contributions coming from [InS 6 ] octahedra. Magnetic measurement on mm-sized crystals of KCrP 2 S 7 verified that there is an antiferromagnetic transition around 21 K, and the Cr atoms are trivalent. KInP 2 S 7 is predicated to be an indirect bandgap semiconductor of 2.38 eV, which is confirmed by the UV-Vis measurement of 2.4(1) eV. KInP 2 S 7 is not a type-I phase-matching material and exhibits moderate second harmonic generation (SHG) response (0.51 × AgGaS 2 , sample of particle size of 100 µm). The laser damage threshold (LDT) of KInP 2 S 7 is very high of 5.2 × AgGaS 2 . Bandgap engineering were undergone to enhance the SHG response of KInP 2 S 7 .

36 MATERIALS SCIENCE↗
DOE OSTI2025

Synergistic Density Functional Theory and Molecular Dynamics Approach to Elucidate PNIPAM–Water Interaction Mechanisms

This study employs Density Functional Theory (DFT) and Molecular Dynamics (MD) simulations to investigate interactions between water molecules and Poly(N-isopropylacrylamide) (PNIPAM). DFT reveals preferential water binding sites, with enhanced binding energy observed in the linker zone. Quantum Theory of Atoms in Molecules (QTAIM) and electron localization function (ELF) analyses highlight the roles of hydrogen bonding and steric hindrance. MD simulations unveil temperature-dependent hydration dynamics, with structural transitions marked by changes in the radius of gyration (Rg) and the radial distribution function (RDF), aligning with DFT findings. Our work goes beyond prior studies by combining a DFT, QTAIM and MD simulations approach across different PNIPAM monomer-to-30mer structures. It introduces a systematic quantification of pseudo-saturation thresholds and explores water clustering dynamics with structural specificity, which have not been previously reported in the literature. These novel insights establish a more complete molecular-level picture of PNIPAM hydration behavior and temperature responsiveness, emphasizing the importance of amide hydrogen and carbonyl oxygen sites in hydrogen bonding, which weakens above the lower critical solution temperature (LCST), resulting in increased hydrophobicity and paving the way for understanding water sorption mechanisms, offering guidance for future applications such as dehumidification and atmospheric water harvesting.

08 HYDROGEN↗
DOE OSTI2024

Tensor Extraction of Latent Features (TELF)

Tensor ELF is a user-friendly parallel tensor decomposition Python toolbox that includes a suite of machine learning algorithms for CPU and GPU architectures for the analysis of sparse and dense data including utility tools for pre-processing and post-processing.

Eren, Maksim↗
NASA NTRS1972

The use of the three dimensional coherency matrix in analyzing the polarization properties of plane waves

A technique for analyzing the polarization properties of plane waves is developed which offers a number of advantages over methods currently used in the analysis of both ground and satellite observations of waves. This technique reduces the computations required to find the wave normal vector, is less sensitive to common noise sources, and is amenable to analog implementation. This technique is applied specifically to the analysis of a proton whistler, but may also be used in most studies of ULF, ELF, and VLF magnetic wave phenomena.

Means, J. D.↗
NASA NTRS1972

Ogo 5 observations of LHR noise, emissions, and whistlers near the plasmapause at several earth radii during a large magnetic storm.

On May 15, 1969, Ogo 5 crossed the plasmapause during a major storm that produced severe geomagnetic disturbances (Kp up to 8-), large and rapid variations in ring-current intensity (as measured by Dst), intense low-latitude aurora, and persistent SAR arcs. Near the highly structured plasmasphere boundary, the electric- and magnetic-field sensors on Ogo 5 detected lower-hybrid-resonance noise bursts, whistlers, ELF hiss, and other discrete signals or emissions. Some LHR noise bursts were associated with whistlers, and these high-altitude phenomena resembled the corresponding ionospheric ones. This report contains a description of the VLF observations. We also show that intense ULF magnetic signals were present near the plasmapause, and we attempt to relate these observations to the predictions of various theories of proton ring-current decay and SAR-arc formation.

Scarf, F. L.↗
NASA NTRS1972

Plasma wave observations near the plasmapause with the S3-A satellite

The electric field noise phenomena is described which was observed by the S3-A spacecraft near the plasmapause during the magnetic storm of 16 to 17 December, 1971. The occurrence is noted of a region of intense, low frequency (20 Hz to 500 Hz) electrostatic noise bursts just outside the plasmapause boundary. These noise bursts occurred concurrent with the rapid decrease in 24.3 or = E or = 35.1 keV ring current protons mirroring near the equator during this storm and may be responsible for the pitch angle diffusion and loss of these particles. The characteristics of other phenomena, such as whistlers, ELF hiss, and banded chorus, observed near the plasmapause during this period are also discussed.

Anderson, R. R.↗
NASA NTRS1973

Generation and propagation of electromagnetic waves in the magnetosphere

Characteristics of broadband ELF, VLF, and LF emissions in the magnetosphere were calculated assuming incoherent Cerenkov radiation from magnetospheric electrons with energies from 50 eV to 50 keV. Calculations were included to determine the ray paths of the emitted waves. A diffusive equilibrium model of the magnetosphere with an ionosphere, plasmapause, and a centered dipole magnetic field was used. Ray path calculations were done in three dimensions. Using simultaneous energetic electron and VLF data, comparisons were made between calculated and observed VLF hiss. Assuming a wave normal angle six degrees from the resonance cone angle, the calculated spectral densities are both two orders of magnitude below the observed spectral densities. It seems unlikely that VLF hiss is produced by incoherent Cerenkov radiation. The observed spectral shape of V-shaped VLF hiss is similar to that calculated from incoherent Cerenkov radiation.

Taylor, W. W. L.↗
NASA NTRS1973

Plasmaspheric hiss.

A relatively steady band of ELF hiss has been detected by the OGO 5 search coil magnetometer on almost every passage through the plasmasphere; except for an anomalous region of the dayside at high geomagnetic latitudes, the emissions terminate abruptly at the plasmapause and are therefore referred to as 'plasmaspheric hiss.' A preliminary statistical study of the properties of the observed whistler mode turbulence has yielded the following characteristics: the waves are band limited with a sharp lower-frequency cutoff and a more diffuse upper-frequency cutoff; power spectra show a well-defined maximum near a few hundred hertz, the peak intensities generally ranging between 10 to the minus 7th power and 0.00001 gamma squared/Hz; the wave energy is spread over a bandwidth of a few hundred hertz, and corresponding wideband amplitudes are 5 to 50 milligamma; the waves are highly turbulent in nature and show little tendency toward definite polarization.

Thorne, R. M.↗
NASA NTRS1973

Plasma wave observations near the plasmapause with the S3-A satellite.

Description of the electric field noise phenomena observed by the S3-A spacecraft near the plasmapause during the magnetic storm of Dec. 16, 17, 1971. The most striking and unusual feature of these storm time electric field observations is the occurrence of a region of intense low-frequency (20 to 500 Hz) electrostatic noise bursts just outside the plasmapause boundary. These noise bursts occurred concurrently with the rapid decrease in low-energy (E ranging from 20 to 50 keV) ring current protons mirroring near the equator during this storm and may be responsible for the loss of these particles. The characteristics of other phenomena, such as whistlers, ELF hiss, and banded chorus, observed near the plasmapause during this period are also discussed.

Anderson, R. R.↗