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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Using Boosted Decision Trees to Select High Quality Measurements in the Mu2e Experiment at Fermilab

This thesis presents the implementation and evaluation of a Boosted Decision Tree (BDT) model to improve the selection of high-quality track measurements in the Mu2e experiment at Fermilab. The Mu2e experiment is a high-energy physics experiments seeking to observe a rare theoretical physics process known as Charged Lepton Flavor Violation. A significant challenge faced by the Mu2e experiment are so-called background events, which are events whose data mimics that of the rare physics process the experiment seeks to observe. Without a mechanism to reduce background, it would be impossible to know whether Charged Lepton Flavor Violation occurred or not. To this end, high-quality track measurements must be distinguished from low-quality track measurements. A track can be conceived of as the reconstructed path of a particle that traveled through the Mu2e detector. In addition to other data, data about such tracks is stored using a C++-based framework, specific to the domain of high-energy physics, known as ROOT. A boosted decision tree model was trained using ROOT’s Toolkit For Multivariate Analysis by leveraging variables ancillary to track quality. In evaluation, the BDT achieves a ROC-AUC of 0.927 in discriminating good-quality tracks from poor-quality tracks. Such a score is indicative of both strong discrimination and strong generalization. Subsequently, it is shown that applying a BDT-based quality cut to the distribution of particle momenta significantly enhances the signal-to-background distinction for signal electrons, paving the way for improved sensitivity to Charged Lepton Flavor Violation.

Mullany, Brendan T. [Drew U.] (ORCID:0009000818888↗
DOE OSTI2022

Charge Reservoirs in an Expanded Halide Perovskite Analog: Enhancing High‐Pressure Conductivity through Redox‐Active Molecules

Abstract As halide perovskites and their derivatives are being developed for numerous optoelectronic applications, controlling their electronic doping remains a fundamental challenge. Herein, we describe a novel strategy of using redox‐active organic molecules as stoichiometric electron acceptors. The cavities in the new expanded perovskite analogs (dmpz)[Sn 2 X 6 ], (X=Br − ( 1Br ) and I − ( 1I )) are occupied by dmpz 2+ ( N , N ′‐dimethylpyrazinium), with the LUMOs lying ca. 1 eV above the valence band maximum (VBM). Compressing the metal‐halide framework drives up the VBM in 1I relative to the dmpz LUMO. The electronic conductivity increases by a factor of 10 5 with pressure, reaching 50(17) S cm −1 at 60 GPa, exceeding the high‐pressure conductivities of most halide perovskites. This conductivity enhancement is attributed to an increased hole density created by dmpz 2+ reduction. This work elevates the role of organic cations in 3D metal‐halides, from templating the structure to serving as charge reservoirs for tuning the carrier concentration.

Matheu, Roc↗
DOE OSTI2023

Mosaic Cu I –Cu II –In III 2D Perovskites: Pressure–Dependence of the Intervalence Charge Transfer and a Mechanochemical Alloying Method

The perovskite (BA) 4 [Cu II (Cu I In III ) 0.5 ]Cl 8 (1 BA ; BA + =butylammonium) allows us to study the high-pressure structural, optical, and transport properties of a mixed-valence 2D perovskite. Compressing 1 BA reduces the onset energy of Cu I/II intervalence charge transfer from 1.2 eV at ambient pressure to 0.2 eV at 21 GPa. The electronic conductivity of 1 BA increases by 4 orders of magnitude upon compression to 20 GPa, when the activation energy for conduction decreases to 0.16 eV. In contrast, Cu II perovskites achieve similar conductivity at ≈50 GPa. The solution-state synthesis of these perovskites is complicated, with more undesirable side products likely from the precursor mixtures containing three different metal ions. Finally, to circumvent this problem, we demonstrate an efficient mechanochemical synthesis to expand this family of halide perovskites with complex composition by simply pulverizing together powders of 2D Cu II single perovskites and Cu I In III double perovskites.

2D perovskite↗
DOE OSTI2022

Charge Reservoirs in an Expanded Halide Perovskite Analog: Enhancing High–Pressure Conductivity through Redox–Active Molecules

As halide perovskites and their derivatives are being developed for numerous optoelectronic applications, controlling their electronic doping remains a fundamental challenge. Herein, we describe a novel strategy of using redox-active organic molecules as stoichiometric electron acceptors. The cavities in the new expanded perovskite analogs (dmpz)[Sn 2 X 6 ], (X=Br – (1Br) and I – (1I)) are occupied by dmpz 2+ (N,N'-dimethylpyrazinium), with the LUMOs lying ca. 1 eV above the valence band maximum (VBM). Compressing the metal-halide framework drives up the VBM in 1I relative to the dmpz LUMO. The electronic conductivity increases by a factor of 105 with pressure, reaching 50(17) S cm –1 at 60 GPa, exceeding the high-pressure conductivities of most halide perovskites. This conductivity enhancement is attributed to an increased hole density created by dmpz 2+ reduction. Lastly, this work elevates the role of organic cations in 3D metal-halides, from templating the structure to serving as charge reservoirs for tuning the carrier concentration.

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

Mosaic Cu I −Cu II −In III 2D Perovskites: Pressure‐Dependence of the Intervalence Charge Transfer and a Mechanochemical Alloying Method

Abstract The perovskite (BA) 4 [Cu II (Cu I In III ) 0.5 ]Cl 8 ( 1 BA ; BA + =butylammonium) allows us to study the high‐pressure structural, optical, and transport properties of a mixed‐valence 2D perovskite. Compressing 1 BA reduces the onset energy of Cu I/II intervalence charge transfer from 1.2 eV at ambient pressure to 0.2 eV at 21 GPa. The electronic conductivity of 1 BA increases by 4 orders of magnitude upon compression to 20 GPa, when the activation energy for conduction decreases to 0.16 eV. In contrast, Cu II perovskites achieve similar conductivity at ≈50 GPa. The solution‐state synthesis of these perovskites is complicated, with more undesirable side products likely from the precursor mixtures containing three different metal ions. To circumvent this problem, we demonstrate an efficient mechanochemical synthesis to expand this family of halide perovskites with complex composition by simply pulverizing together powders of 2D Cu II single perovskites and Cu I In III double perovskites.

Li, Jiayi↗
DOE OSTI2025

Mixed-valence halide perovskites

Mixed-valence compounds—which feature an element in at least two different oxidation states—can display emergent optical and transport phenomena stemming from electron transfer between the different valences (intervalence charge-transfer; IVCT). As halide perovskites show promise as active materials in numerous optoelectronic devices, it is an opportune moment to incorporate and study the effects of mixed-valence in this versatile materials family, to access tunable electronic structures ranging from insulators to semiconductors to metals. Herein, we introduce the basic concepts of mixed-valence in molecules and discuss how these concepts may be extended to mixed-valence in extended solids. We then review the few studies of mixed valence in 3D and 2D halide perovskites and halide perovskites with mixed-valence impurities, ranging from studies in the early 1900s to the present day. In conclusion, through judicious choice of metal ion, its coordinating ligands and their geometry, and overall structural dimensionality, chemists can exert powerful synthetic control over electronic delocalization in mixed-valence perovskites, and we hope to see this intriguing materials class expand to encompass new compositions.

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

Halide Perovskites Breathe Too: The Iodide–Iodine Equilibrium and Self-Doping in Cs 2 SnI 6

The response of an oxide crystal to the atmosphere can be personified as breathing-a dynamic equilibrium between O 2 gas and O 2– anions in the solid. We characterize the analogous defect reaction in an iodide double-perovskite semiconductor, Cs 2 SnI 6 . Here, I 2 gas is released from the crystal at room temperature, forming iodine vacancies. The iodine vacancy defect is a shallow electron donor and is therefore ionized at room temperature; thus, the loss of I2 is accompanied by spontaneous n-type self-doping. Conversely, at high I 2 pressures, I 2 gas is resorbed by the perovskite, consuming excess electrons as I 2 is converted to 2I – . Halide mobility and irreversible halide loss or exchange reactions have been studied extensively in halide perovskites. However, the reversible exchange equilibrium between iodide and iodine [2I – (s) ↔ I 2(g) + 2e – ] described here has often been overlooked in prior studies, though it is likely general to halide perovskites and operative near room temperature, even in the dark. An analysis of the 2I – (s) /I 2(g) equilibrium thermodynamics and related transport kinetics in single crystals of Cs 2 SnI 6 therefore provides insight toward achieving stable composition and electronic properties in the large family of iodide perovskite semiconductors.

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

Quasi-One-Dimensional Metallicity in Compressed CsSnI 3

Low-dimensional metal halides exhibit strong structural and electronic anisotropies, making them candidates for accessing unusual electronic properties. Here, in this work, we demonstrate pressure-induced quasi-one-dimensional (quasi-1D) metallicity in δ-CsSnI 3 . With the application of pressure up to 40 GPa, the initially insulating δ-CsSnI 3 transforms to a metallic state. Synchrotron X-ray diffraction and Raman spectroscopy indicate that the starting 1D chain structure of edge-sharing Sn–I octahedra in δ-CsSnI 3 is maintained in the high-pressure metallic phase while the SnI 6 octahedral chains are distorted. Our experiments combined with first-principles density functional theory calculations reveal that pressure induces Sn–Sn hybridization and enhances Sn–I coupling within the chain, leading to band gap closure and formation of conductive SnI 6 distorted octahedral chains. In contrast, the interchain I...I interactions remain minimal, resulting in a highly anisotropic electronic structure and quasi-1D metallicity. Our study offers a high-pressure approach for achieving diverse electronic platforms in the broad family of low-dimensional metal halides.

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

Ratchet, swivel, tilt and roll: a complete description of subunit rotation in the ribosome

Protein synthesis by the ribosome requires large-scale rearrangements of the ‘small’ subunit (SSU; ~1 MDa), including inter- and intra-subunit rotational motions. However, with nearly 2000 structures of ribosomes and ribosomal subunits now publicly available, it is exceedingly difficult to design experiments based on analysis of all known rotation states. To overcome this, we developed an approach where the orientation of each SSU head and body is described in terms of three angular coordinates (rotation, tilt and tilt direction) and a single translation. By considering the entire RCSB PDB database, we describe 1208 fully-assembled ribosome complexes and 334 isolated small subunits, which span >50 species. This reveals aspects of subunit rearrangements that are universal, and others that are organism/domain-specific. For example, we show that tilt-like rearrangements of the SSU body (i.e. ‘rolling’) are pervasive in both prokaryotic and eukaryotic (cytosolic and mitochondrial) ribosomes. As another example, domain orientations associated with frameshifting in bacteria are similar to those found in eukaryotic ribosomes. Together, this study establishes a common foundation with which structural, simulation, single-molecule and biochemical efforts can more precisely interrogate the dynamics of this prototypical molecular machine.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Quasar Identification Using Multivariate Probability Density Estimated from Nonparametric Conditional Probabilities

Nonparametric estimation for a probability density function that describes multivariate data has typically been addressed by kernel density estimation (KDE). A novel density estimator recently developed by Farmer and Jacobs offers an alternative high-throughput automated approach to univariate nonparametric density estimation based on maximum entropy and order statistics, improving accuracy over univariate KDE. This article presents an extension of the single variable case to multiple variables. The univariate estimator is used to recursively calculate a product array of one-dimensional conditional probabilities. In combination with interpolation methods, a complete joint probability density estimate is generated for multiple variables. Good accuracy and speed performance in synthetic data are demonstrated by a numerical study using known distributions over a range of sample sizes from 100 to 10 6 for two to six variables. Performance in terms of speed and accuracy is compared to KDE. The multivariate density estimate developed here tends to perform better as the number of samples and/or variables increases. As an example application, measurements are analyzed over five filters of photometric data from the Sloan Digital Sky Survey Data Release 17. The multivariate estimation is used to form the basis for a binary classifier that distinguishes quasars from galaxies and stars with up to 94% accuracy.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1987

The frequency of enhanced star formation in interacting and isolated galaxies

To probe the sensitivity of the star formation rate and extent in galaxies to gravitational encounters, ground based near and mid-infrared and IRAS far-infrared measurements of complete samples of isolated and interacting pairs of galaxies were obtained. The observed infrared properties of the isolated galaxies are used to gauge the magnitude of star formation in galaxies free from external influences, and to define the relationships between morphological type and infrared luminosity. These properties were contrasted with those of the interacting sample to examine the extent to which interactions can enhance or alter the nature of star formation. The mechanisms by which interactions influence activity such as star formation are investigated through correlations of the infrared characteristics with radio and optical measurements, and with morphological and physical parameters such as galaxy types, separations, encounter velocities and interaction types. Limits to the physical extent of the star formation are obtained by comparing the large aperture measurements of IRAS with the small aperture ground based photometry.

Cutri, Roc M.↗
NASA NTRS1987

BE Ursae Majoris - A detached binary with a unique reprocessing spectrum

New infrared photometry, optical and UV spectrophotometry, and a photographic ephemeris are presented for the detached binary BE UMa. Results show the primary to be a DO white dwarf with an effective temperature of 80,000 + or - 15,000 K and a mass of 0.6 + or - 0.1 solar masses. No evidence is found for variability of the primary. The main-sequence secondary star is shown to be of early-M spectral type, with a formal range of M1-M5 being possible. A reflection effect in reprocessed line and continum radiation is produced by EUV radiation from the primary incident on the secondary atmosphere. It is suggested that the temperature of the reprocessed component of the secondary's atmosphere is in the 5000-8500 K range, and that emission lines of decreasing ionization form deeper in the irradiated envelope. Relatively narrow He II and high-excitation metal lines are formed from recombination and continuum fluorescence processes.

Ferguson, Donald H.↗
NASA NTRS1987

BE Ursae Majoris: A detached binary with a unique reprocessing spectrum

New infrared photometry, optical and UV spectrophotometry, and a photographic ephemeris are presented for the detached binary BE UMa. Results show the primary to be a DO white dwarf with an effective temperature of 80,000 + or - 15,000 K and a mass of 0.6 + or - 0.1 solar masses. No evidence is found for variability of the primary. The main sequence secondary star is shown to be of early M spectral type, with a formal range of M1 to M5 being possible. A reflection effect in reprocessed line and continuum radiation is produced by EUV radiation from the primary incident on the secondary atmosphere. It is suggested that the temperature of the reprocessed component of the secondary's atmosphere is in the 5000 to 8500 K range, and that emission lines of decreasing ionization form deeper in the irradiated envelope. Relatively narrow He II and high excitation metal lines are formed from recombination and continuum fluorescence processes.

Ferguson, Donald H.↗
NASA NTRS1987

IRAS serendipitous survey observations of Pluto and Charon

On Aug. 16, 1983, the Infrared Astronomical Satellite made two separate pointed observations of Pluto and its moon Charon. Because of the small angular displacement of the system between the times of measurement, the Pluto-Charon system was identified as a source in the Serendipitous Survey (SSC 14029+0518). Detections were made at 60 and 100 micrometers with color-corrected flux densities of 581 + or - 58 and 721 + or - 123 millijanskys, respectively. Pluto is best described as having a dark equatorial band, and brighter polar caps of methane ice extending to + or - 45 deg latitude, at most. An upper limit of approximately 9 meter-amagats is placed on the column abundance of a methane atmosphere on Pluto, which is comparable to recent upper limits based on independent ground-based spectroscopy.

Sykes, Mark V.↗
NASA NTRS1988

The statistical uncertainty of flux densities in the IRAS serendipitous survey

The statistical uncertainty in the flux densities reported in the IRAS Serendipitous Survey Catalog (1986) is analyzed by examining differences in the measurements of sources in two independent observations. An assessment of the statistical uncertainty as a function of flux density in the Catalog has been made by accumulating these differences for over 4000 sources spanning a brightness range from 0.05 to over 20 Jy. The functional forms of the relative uncertainties at 12, 25, 60, and 100 microns are presented.

Cutri, Roc M.↗
NASA NTRS1989

A faint, dust-enshrouded carbon star at high galactic latitude

During the initial phase of a program to search for substellar candidates at high galactic in the IRAS Serendipitous Survey Catalog, one source, SSC 08546+1732, was found to have no optical couterpart on the Palomar Observatory Sky Survey plates. Ground-based positional, photometric, and spectroscopic observations have identified this source as a heavily dust-enshrouded carbon star, similar to those found in the Galactic plane. The high latitude and relative faintness of this source imply that it lies at a distance of 20-50 kpc, and is 10-30 kpc out of the plane of the Galaxy. SSC 08546+1732 and one other distant obscured carbon star found in the IRAS Point Source Catalog (Low 1987; Beichman et al. 1989) represent the first examples of such objects found in the Galactic halo. These stars may either have evolved from Population I precursors ejected from the disk, or they may be the first obscured Population II halo carbon stars to be observed. A survey for other distant enshrouded carbon stars in the IRAS Faint Source Cattalog should help to elucidate the nature of this new population.

Cutri, Roc M.↗
NASA NTRS1990

Nuclear and extended infrared emission in paired and isolated galaxies

The empirical connection between gravitational and collisional interactions among galaxies and enhanced activity has been well-documented. However, the physical mechanisms which are responsible for triggering the various forms of activity have not been determined. The author presents the preliminary results of a study of the nuclear and integrated infrared properties of galaxies chosen from the Catalog of Isolated Pairs of Galaxies in the Northern Hemisphere (Karachentsev 1972; hereafter CPG) and the Catalog of Isolated Galaxies (Karachentseva 1973; hereafter KI). Observations of these large, unbiased samples of paired and isolated galaxies are analyzed with the hope of identifying which aspects of galaxy encounters are most closely coupled to the presence of activity.

Cutri, Roc M.↗
NASA NTRS1991

An infrared/optical investigation of 100 micron 'cirrus'

IRAS Skyflux images, in conjunction with ESO/SRC photographic plates, are presently used to study a sample of 151 compact cyrrus sources. IR colors entail at least two dust components; a simple two-temperature dust model yields a mean physical temperature of 22.5 + or - 0.3 K for the warm dust, and 173 + or - 8 K for the hot dust, which constitutes 15-42 percent of total IR luminosity. A variable proportion of cold dust may contribute significantly to the optical brightness in two isolated cloud complexes.

Paley, Elizabeth S.↗