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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 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Towards efficient light emitters via computational design of molecules with inverted singlet-triplet gaps

To move toward rational design of efficient organic light emitting diodes based on the radical idea of inverted singlet-triplet gap (INVEST) systems, we propose a set of novel quantum chemical approaches, predictive but low-cost, to unveil a set of structural-property relationships. We perform a computational study of a series of substituted molecules based on a small set of known INVEST molecules. Our study demonstrates a high degree of correlation between the intramolecular charge transfer and the singlet-triplet energy gap and hints towards the use of a quantitative estimate of charge transfer to predict and modulate these energy gaps. We aim to create a database of INVEST molecules that includes accurate benchmarks of singlet-triplet energy gaps. Furthermore, we aim to link structural features and molecular properties, enabling a control knob for rational design.

42 ENGINEERING↗
DOE OSTI2024

Spin-Controllable Dynamics in Defect-Engineered Carbon Nanotubes as Single Photon Emitters: Data-Driven Modeling and Computations

Quantum technologies, such as quantum computing and sensing, require efficient single-photon emission (SPE) sources that operate at room temperature in telecom wavelengths. While several materials can serve as SPE sources, no single platform meets all the criteria for efficiency, ambient operation, and scalability. Single-walled carbon nanotubes (SWCNTs) with covalently attached molecules offer a promising solution. Their SPE can be easily tuned via modifications of the SWCNT's diameter, chirality, and bonded molecules, enabling emission across near-IR to telecom wavelengths at ambient conditions. However, to fully realize the potential of SWCNTs and unlock their quantum capabilities, a deeper understanding of how structural defects from molecular adducts affect their emission and competing photoexcited processes is essential. To address this gap in our knowledge, this project combined quantum chemistry calculations with data-driven methods of cheminformatics (QSAR) and machine learning (ML). The developed computational approaches have provided several design strategies for covalent functionalization of SWCNTs to improve their optical response. The collaboration with Los Alamos National Lab (LANL) enabled direct comparison of computational and experimental data, facilitating method validation. This partnership was enhanced through access to LANL's Center for Integrated Nanotechnologies (CINT) utilizing User Facility Program and summer internships, which provided three NDSU graduate students with hands-on experience at LANL. The outcomes of this project included (1) Advancing the current stage of computational methods in accurate modeling of non-adiabatic spin-dependent photoexcited dynamics and its applicability to nanosystems consisting of thousands of atoms, realized as open-access codes linked to existing DFT-based software; (2) Establishing the relationship between the structure of adducts and SWCNTs and intrinsic excitonic and spin properties of defect states for guiding novel synthetic strategies and experimental probes of chemically functionalized SWCNTs as near-IR emitting materials; (3) Generating virtual libraries of hypothetical functionalized SWCNTs for virtual screening of their chemical structures and optical properties, leveraging new functionalities of SWCNTs; (4) Offering a unique experience for NDSU graduate students that prepared them for future scientific careers related to materials modeling and big data processing. These results were summarized in 12 published journal papers and 3 recently submitted papers. One of a key finding is that the position of defect sites on the SWCNT surface primarily drives the emission redshift (up to 100 meV), while the polarity of the defect-inducing molecules has a much smaller effect (~10 meV). However, the electron-donating or withdrawing properties of a molecule influence selecting reactivity of defect sites. These insights important for optimizing synthetic protocols for desired emissions in SWCNTs. We also revealed that the interaction between two defects at various positions on the SWCNT enhances the redshift and optical activity of states, favoring strong near-IR emission. This suggests that manipulations in defect concentrations is a promising strategy for controlling efficient emission. Mostly important, the defect position was found controllable by the spin states of photoexcited intermediates: Excited aromatic molecules form ortho defects with SWCNTs at their singlet states in the presence of oxygen, while oxygen-free conditions favor para defects via the triplet-state mechanism. Additionally, a heat-activated [2+2] cycloaddition reaction facilitates divalent defect formation with fewer bonding positions that narrows emission bands. These groundbreaking findings have been experimentally validated and significantly advance our understanding of defect chemistry in SWCNTs. Using a novel encoding technique and 3D-MoRSE descriptors, we developed highly accurate ML/QSAR models to predict both the 3D structure and optical properties of SWCNTs with chemical defects. This model enabled the creation of a virtual library of 125,556 structures, providing new insights into the relationship between SWCNT-defect structure and emission.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2025

LAMP Emittance Budget Rev. 2

This report summarizes the performance limits of the LANSCE Coupled-Cavity Linac (CCL). These results are captured or summarized directly from the references cited. This report was written in support of the LANSCE Modernization Project (LAMP).

43 PARTICLE ACCELERATORS↗
DOE OSTI2026

LAMP Emittance Budget LAMP-ENG-RPT-002

This report summarizes the performance limits of the LANSCE Coupled-Cavity Linac (CCL). These results are captured or summarized directly from the references cited. This report was written in support of the LANSCE Modernization Project (LAMP).

43 PARTICLE ACCELERATORS↗
DOE OSTI2026

Measurement of the Emittance for the CeC Project

Coherent Electron Cooling (CeC) experiment was carried out at RHIC [1]. It required small emi ance of 10-15 MeV electron beam with high peak current. In most cases the emi ance was measured by either quadrupole or solenoid scan. For a low-energy beam with high peak current the measurements are affected by space charge forces. To overcome these difficul es the pepper-pot [2,3] or slit scan [4] can be used.

43 PARTICLE ACCELERATORS↗
DOE OSTI2021

RELICS: Properties of z ≥ 5.5 Galaxies Inferred from Spitzer and Hubble Imaging, Including A Candidate z ~ 6.8 Strong [O iii] emitter

We present constraints on the physical properties (including stellar mass, age, and star formation rate) of 207 6 ≲ z ≲ 8 galaxy candidates from the Reionization Lensing Cluster Survey (RELICS) and Spitzer-RELICS surveys. We measure photometry using T-PHOT and perform spectral energy distribution fitting using EA z Y and BAGPIPES. Of the 207 candidates for which we could successfully measure (or place limits on) Spitzer fluxes, 23 were demoted to likely z < 4. Among the high- z candidates, we find intrinsic stellar masses between 1 &#x00d7; 10 6 M ⊙ and 4 &#x00d7; 10 9 M ⊙ , and rest-frame UV absolute magnitudes between -22.6 and -14.5 mag. While our sample is mostly comprised of galaxies, it extends to . Our sample spans ~4 orders of magnitude in stellar mass and star formation rates, and exhibits ages that range from maximally young to maximally old. We highlight 11 z ≥ 6.5 galaxies with detections in Spitzer/IRAC imaging, several of which show evidence for some combination of evolved stellar populations, large contributions of nebular emission lines, and/or dust. Among these is PLCKG287+32-2013, one of the brightest z ~ 7 candidates known (AB mag 24.9 at 1.6 μ m) with a Spitzer 3.6 μ m flux excess suggesting strong [O iii ] + H- β emission (~1000 Å rest-frame equivalent width). We discuss the possible uses and limits of our sample and present a public catalog of Hubble + Spitzer photometry along with physical property estimates for all objects in the sample. Because of their apparent brightnesses, high redshifts, and variety of stellar populations, these objects are excellent targets for follow-up with the James Webb Space Telescope.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Pre-main-sequence Brackett Emitters in the APOGEE DR17 Catalog: Line Strengths and Physical Properties of Accretion Columns

Very young (t ≲ 10 Myr) stars possess strong magnetic fields that channel ionized gas from the interiors of their circumstellar disks to the surface of the star. Upon impacting the stellar surface, the shocked gas recombines and emits hydrogen spectral lines. To characterize the density and temperature of the gas within these accretion streams, we measure equivalent widths of Brackett (Br) 11–20 emission lines detected in 1101 APOGEE spectra of 326 likely pre-main-sequence accretors. For sources with multiple observations, we measure median epoch-to-epoch line strength variations of 10% in Br11 and 20% in Br20. We also fit the measured line ratios to predictions of radiative transfer models by Kwan & Fischer. We find characteristic best-fit electron densities of n e = 10 11 –10 12 cm -3 , and excitation temperatures that are inversely correlated with electron density (from T ~ 5000 K for n e ~ 10 12 cm -3 to T ~ 12,500 K at n e ~ 10 11 cm -3 ). These physical parameters are in good agreement with predictions from modeling of accretion streams that account for the hydrodynamics and radiative transfer within the accretion stream. We also present a supplementary catalog of line measurements from 9733 spectra of 4255 Brackett emission-line sources in the APOGEE Data Release 17 data set.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

HETDEX Public Source Catalog 1: 220 K Sources Including Over 50 K Ly$α$ Emitters from an Untargeted Wide-area Spectroscopic Survey*

We present the first publicly released catalog of sources obtained from the Hobby-Eberly Telescope Dark Energy Experiment (HETDEX). HETDEX is an integral field spectroscopic survey designed to measure the Hubble expansion parameter and angular diameter distance at 1.88 < z < 3.52 by using the spatial distribution of more than a million Lyα-emitting galaxies over a total target area of 540 deg 2 . The catalog comes from contiguous fiber spectra coverage of 25 deg 2 of sky from 2017 January through 2020 June, where object detection is performed through two complementary detection methods: one designed to search for line emission and the other a search for continuum emission. The HETDEX public release catalog is dominated by emission-line galaxies and includes 51,863 Ly$α$-emitting galaxy (LAE) identifications and 123,891 [O ii]-emitting galaxies at z < 0.5. Also included in the catalog are 37,916 stars, 5274 low-redshift (z < 0.5) galaxies without emission lines, and 4976 active galactic nuclei. The catalog provides sky coordinates, redshifts, line identifications, classification information, line fluxes, [O ii] and Ly$α$ line luminosities where applicable, and spectra for all identified sources processed by the HETDEX detection pipeline. Extensive testing demonstrates that HETDEX redshifts agree to within Δz < 0.02, 96.1% of the time to those in external spectroscopic catalogs. We measure the photometric counterpart fraction in deep ancillary Hyper Suprime-Cam imaging and find that only 55.5% of the LAE sample has an r-band continuum counterpart down to a limiting magnitude of r ~ 26.2 mag (AB) indicating that an LAE search of similar sensitivity to HETDEX with photometric preselection would miss nearly half of the HETDEX LAE catalog sample. Data access and details about the catalog can be found online at http://hetdex.org/. A copy of the catalogs presented in this work (Version 3.2) is available to download at Zenodo doi:10.5281/zenodo.7448504.

79 ASTRONOMY AND ASTROPHYSICS↗