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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

Estimating Air Chemical Emissions from Research Activities Using Stack Measurement Data

Current methods of estimating air emissions from research and development (R&D) activities use a wide range of release fractions or emission factors with bases ranging from empirical to semi-empirical. Although considered conservative, the uncertainties and confidence levels of the existing methods have not been reported. Chemical emissions were estimated from sampling data taken from four research facilities over ten years. The approach was to use a Monte Carlo technique to create distributions of annual emission estimates for target compounds detected in source test samples. Distributions were created for each year and building sampled for compounds with sufficient detection frequency to qualify for the analysis. The results using the Monte Carlo technique without applying a filter to remove negative emission values showed almost all distributions spanning zero, and forty percent of the distributions having a negative mean. This indicates that emissions are so low as to be indistinguishable from building background. Application of a filter to allow only positive values in the distribution provided a more realistic value for emissions and increased the distribution mean by an average of sixteen percent. Release fractions were calculated by dividing the emission estimates by a building chemical inventory quantity. Two variations were used for this quantity: chemical usage, and chemical usage plus one-half standing inventory. Filters were applied so that only release fraction values from zero to one were included in the resulting distributions. Release fractions had a wide range among chemicals and among data sets for different buildings and/or years for a given chemical. Regressions of release fractions to molecular weight and vapor pressure showed weak correlations. Similarly, regressions of mean emissions to chemical usage, chemical inventory, molecular weight and vapor pressure also gave weak correlations. These results highlight the difficulties in estimating emissions from R&D facilities using chemical inventory data.

air chemical sampling, air emissions, research and↗
NASA NTRS2010

A Spectroscopic Search for Leaking Lyman Continuum at Zeta Approximately 0.7

We present the results of rest-frame, UV slitless spectroscopic observations of a sample of 32 z approx. 0.7 Lyman Break Galaxy (LBG) analogs in the COSMOS field. The spectroscopic search was performed with the Solar Blind Channel (SBC) on HST. While we find no direct detections of the Lyman Continuum we achieve individual limits (3sigma) of the observed non-ionizing UV to Lyman continuum flux density ratios, f(sub nu)(1500A)/f(sub nu)(830A) of 20 to 204 (median of 73.5) and 378.7 for the stack. Assuming an intrinsic Lyman Break of 3.4 and an optical depth of Lyman continuum photons along the line of sight to the galaxy of 85% we report an upper limit for the relative escape fraction in individual galaxies of 0.02 - 0.19 and a stacked 3sigma upper limit of 0.01. We find no indication of a relative escape fraction near unity as seen in some LBGs at z approx. 3. Our UV spectra achieve the deepest limits to date at any redshift on the escape fraction in individual sources. The contrast between these z approx. 0.7 low escape fraction LBG analogs with z approx. 3 LBGs suggests that either the processes conducive to high f(sub esc) are not being selected for in the z less than or approx.1 samples or the average escape fraction is decreasing from z approx. 3 to z approx. 1. We discuss possible mechanisms which could affect the escape of Lyman continuum photons

Bridge, Carrie R.↗
DOE OSTI2022

Building an Integrated Ecosystem of Computational and Observational Facilities to Accelerate Scientific Discovery

Future scientific discoveries will rely on flexible ecosystems that incorporate modern scientific instruments, high performance computing resources, parallel distributed data storage, and performant networks across multiple, independent facilities. In addition to connecting physical resources, such an ecosystem presents many challenges in logistics and accessibility, especially in orchestrating computations and experiments that span across leadership computing systems and experimental instruments. Past efforts have typically been application-specific or limited to interfaces for computing resources. This paper proposes a general framework for integrating computation resources and instrument operations, addressing challenges in code development/execution, data staging and collection, software stack, control mechanisms, resource authorization and governance, and hardware integration. We also describe a demonstration use case wherein a Bayesian optimization algorithm running on an edge computing resource guides a scanning probe microscope to autonomously and intelligently characterize a material sample. This science edge ecosystem framework will provide a blueprint for federating multi-institutional, disparate resources and orchestrating scientific workflows across them to enable next-generation discoveries.

Somnath, Suhas↗
DOE OSTI2021

Probing remdesivir nucleotide analogue insertion to SARS-CoV-2 RNA dependent RNA polymerase in viral replication

Remdesivir (RDV) prodrug can be metabolized into a triphosphate form nucleotide analogue (RDV-TP) to bind and insert into the active site of viral RNA dependent RNA polymerase (RdRp) to further interfere with viral genome replication. Here in this work, we computationally studied how RDV-TP binds and inserts to the SARS-CoV-2 RdRp active site, in comparison with natural nucleotide substrate adenosine triphosphate (ATP). To do that, we first constructed atomic structural models of an initial binding complex (active site open) and a substrate insertion complex (active site closed), based on high-resolution cryo-EM structures determined recently for SARS-CoV-2 RdRp or non-structural protein (nsp) 12, in complex with accessory protein factors nsp7 and nsp8. By conducting all-atom molecular dynamics simulation with umbrella sampling strategies on the nucleotide insertion between the open and closed state RdRp complexes, our studies show that RDV-TP can initially bind in a comparatively stabilized state to the viral RdRp active site, as it primarily forms base stacking with the template uracil nucleotide (nt +1), which under freely fluctuations supports a low free energy barrier of the RDV-TP insertion (~1.5 kcal mol -1 ). In comparison, the corresponding natural substrate ATP binds initially to the RdRp active site in Watson–Crick base pairing with the template nt, and inserts into the active site with a medium low free energy barrier (~2.6 kcal mol -1 ), when the fluctuations of the template nt are well quenched. The simulations also show that the initial base stacking of RDV-TP with the template can be specifically stabilized by motif C-S759, S682 (near motif B) with the base, and motif G-K500 with the template backbone. Although the RDV-TP insertion can be hindered by motif F-R555/R553 interaction with the triphosphate, the ATP insertion seems to be facilitated by such interactions. The inserted RDV-TP and ATP can be further distinguished by specific sugar interaction with motif B-T687 and motif A-D623, respectively.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Structures and Magnetostructural Correlation of Two Desolvated Polymorphs of Ferrimagnetic meso-Tetrakis(4-chlorophenyl)porphinatomanganese(III) Tetracyanoethenide [MnTClPP]plus[TCNE]•-†

The structures of two polymorphs of [MnTClPP][TCNE] have been determined by Rietveld refinement of the X-ray powder diffraction method. Samples were prepared by thermolysis of the toluene and CH{sub 2}Cl{sub 2} solvates, [MnTClPP][TCNE] {center_dot} 2Sol (Sol = PhMe, CH{sub 2}Cl{sub 2}). The desolvated structures are similar to their solvates, consisting of alternating stacks of the molecular donor and acceptor. Among the four structures, the largest changes are observed for the dihedral angle between the mean Mn(N{sub 4}){sub TPP} and [TCNE]{sup {sm_bullet}-} planes, and the Mn-(N-C){sub TCNE} angle. A magnetostructural correlation between the intrachain coupling and both the dihedral angle between the mean Mn(N{sub 4}){sub TPP} and [TCNE]{sup {sm_bullet}-} planes and Mn-(N-C){sub TCNE} angles is observed. This is in accord with the intrachain coupling arising from the overlap of Mn{sup III} d{sub z{sup 2}}-like singly occupied molecular orbital (SOMO) and the z component of the [TCNE]{sup {sm_bullet}-} {pi}* ({pi}{sub z}*) SOMO, which increases with decreasing dihedral angle between the mean Mn(N{sub 4}){sub TPP} and [TCNE]{sup {sm_bullet}-} planes and Mn-(N-C){sub TCNE} angle.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

EXPLORING THE GALAXY MASS-METALLICITY RELATION AT z {approx} 3-5

Long-duration gamma-ray bursts (GRBs) provide a premier tool for studying high-redshift star-forming galaxies thanks to their extreme brightness and association with massive stars. Here we use GRBs to study the galaxy stellar mass-metallicity (M{sub *}-Z) relation at z {approx} 3-5, where conventional direct metallicity measurements are extremely challenging. We use the interstellar medium metallicities of long GRB hosts derived from afterglow absorption spectroscopy, in conjunction with host galaxy stellar masses determined from deep Spitzer 3.6 {mu}m observations of 20 GRB hosts. We detect about 1/4 of the hosts with M{sub AB}(I) {approx} -21.5 to -22.5 mag and place a limit of M{sub AB}(I) {approx}> -19 mag on the remaining hosts from a stacking analysis. Using these observations, we present the first rest-frame optical luminosity distribution of long GRB hosts at z {approx}> 3 and find that it is similar to the distribution of long GRB hosts at z {approx} 1. In comparison to Lyman-break galaxies at the same redshift, GRB hosts are generally fainter, but the sample is too small to rule out an overall similar luminosity function. On the other hand, the GRB hosts appear to be more luminous than the population of Ly{alpha} emitters at z {approx} 3-4. Using a conservative range of mass-to-light ratios for simple stellar populations (with ages of 70 Myr to {approx}2 Gyr), we infer the host stellar masses and present mass-metallicity measurements at z {approx} 3-5 ((z) {approx} 3.5). We find that the detected GRB hosts, with M{sub *} {approx} 2 x 10{sup 10} M{sub sun}, display a wide range of metallicities, but that the mean metallicity at this mass scale, Z {approx} 0.3 Z{sub sun}, is lower than measurements at z {approx}< 3. Combined with stacking of the non-detected hosts with M{sub *} {approx}< 3 x 10{sup 9} M{sub sun} and Z {approx}< 0.1 Z{sub sun}, we find tentative evidence for the existence of an M{sub *}-Z relation at z {approx} 3.5 and continued evolution of this relation to systematically lower metallicities from z {approx} 2.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Present Status and Recent Developments of the Twisted Stacked-Tape Cable Conductor

Here we discuss how the high magnetic field performance of a 40-tape twisted stacked-tape cable (TSTC) conductor made of 4-mm-width 0.1-mm-thick REBCO tapes was successfully tested. The critical current was 6.0 kA, with the n-value of 35, at 4.2 K with a background field of 17 T. No cyclic load effect was observed between 10 and 17 T with the maximum Lorentz load of 102 kN/m. Various issues, such as sample length, nonuniformity of termination resistances, and soldered joint of a coated tape cable, with regard to a TSTC conductor are discussed. Large-scale conductor designs of various scalable TSTC conductors are discussed, taking into account current densities and stabilizers.

2G cable↗
DOE OSTI2019

In situ TEM investigation of self-ion irradiation of nanoporous gold

The ability of nanoporous metals to avoid accumulation of damage under ion beam irradiation has been the focus of several studies in recent years. The width of the interconnected ligaments forming the network structure typically is on the order of tens of nanometers. In such confined volumes with high amounts of surface area, the accumulation of damage (defects such as stacking-fault tetrahedra and dislocation loops) can be mitigated via migration and annihilation of these defects at the free surfaces. Here, in situ characterization of radiation damage in nanoporous gold (np-Au) was performed in the transmission electron microscope. Several samples with varying average ligament size were subjected to gold ion beams having three different energies (10 MeV, 1.7 MeV and 46 keV). The inherent radiation tolerance of np-Au was directly observed in real time, for all ion beam conditions, and the degree of ion-induced damage accumulation in np-Au ligaments is discussed here.

36 MATERIALS SCIENCE↗
DOE OSTI2012

TRACKING DOWN THE SOURCE POPULATION RESPONSIBLE FOR THE UNRESOLVED COSMIC 6-8 keV BACKGROUND

Using the 4 Ms Chandra Deep Field-South (CDF-S) survey, we have identified a sample of 6845 X-ray-undetected galaxies that dominates the unresolved Almost-Equal-To 20%-25% of the 6-8 keV cosmic X-ray background (XRB). This sample was constructed by applying mass and color cuts to sources from a parent catalog based on GOODS-South Hubble Space Telescope z-band imaging of the central 6'radius area of the 4 Ms CDF-S. The stacked 6-8 keV detection is significant at the 3.9{sigma} level, but the stacked emission was not detected in the 4-6 keV band, which indicates the existence of an underlying population of highly obscured active galactic nuclei (AGNs). Further examinations of these 6845 galaxies indicate that the galaxies on the top of the blue cloud and with redshifts of 1 {approx}< z {approx}< 3, magnitudes of 25 {approx}< z {sub 850} {approx}< 28, and stellar masses of 2 Multiplication-Sign 10{sup 8} {approx}< M {sub *}/M {sub Sun} {approx}< 2 Multiplication-Sign 10{sup 9} make the majority contributions to the unresolved 6-8 keV XRB. Such a population is seemingly surprising given that the majority of the X-ray-detected AGNs reside in massive ({approx}> 10{sup 10} M {sub Sun }) galaxies. We discuss constraints upon this underlying AGN population, supporting evidence for relatively low mass galaxies hosting highly obscured AGNs, and prospects for further boosting the stacked signal.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Weak-lensing calibration of a stellar mass-based mass proxy for redMaPPer and Voronoi Tessellation clusters in SDSS Stripe 82

Here, we present the first weak lensing calibration of μ*, a new galaxy cluster mass proxy corresponding to the total stellar mass of red and blue members, in two cluster samples selected from the SDSS Stripe 82 data: 230 red-sequence Matched-filter Probabilistic Percolation (redMaPPer) clusters at redshift 0.1 ≤ z < 0.33 and 136 Voronoi Tessellation (VT) clusters at 0.1 ≤ z < 0.6. We use the CS82 shear catalogue and stack the clusters in μ* bins to measure a mass-observable power-law relation. For redMaPPer clusters we obtain M0 = (1.77 ± 0.36) × 10 14 h –1 M ⊙ , α = 1.74 ± 0.62. For VT clusters, we find M 0 = (4.31 ± 0.89) × 10 14 h –1 M ⊙ , α = 0.59 ± 0.54 and M0 = (3.67 ± 0.56) × 10 14 h –1 M ⊙ , α = 0.68 ± 0.49 for a low and a high redshift bin, respectively. Our results are consistent, internally and with the literature, indicating that our method can be applied to any cluster-finding algorithm. In particular, we recommend that μ* be used as the mass proxy for VT clusters. Catalogues including μ* measurements will enable its use in studies of galaxy evolution in clusters and cluster cosmology.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Evolution of structure and spectroscopic properties of a new 1,3-diacetylpyrene polymorph with temperature and pressure

A new polymorph of 1,3-diacetylpyrene has been obtained from its melt and thoroughly characterized using single-crystal X-ray diffraction, steady-state UV–Vis spectroscopy and periodic density functional theory calculations. Experimental studies covered the temperature range from 90 to 390 K and the pressure range from atmospheric to 4.08 GPa. Optimal sample placement in a diamond anvil cell according to our previously presented methodology ensured over 80% data coverage up to 0.8 Å for a monoclinic sample. Unrestrained Hirshfeld atom refinement of the high-pressure crystal structures was successful and anharmonic behavior of carbonyl oxygen atoms was observed. Unlike the previously characterized polymorph, the structure of 2°AP-β is based on infinite π-stacks of antiparallel 2°AP molecules. 2°AP-β displays piezochromism and piezofluorochromism which are directly related to the variation in interplanar distances within the π-stacking. The importance of weak intermolecular interactions is reflected in the substantial negative thermal expansion coefficient of -55.8 (57) MK -1 in the direction of C—H∙∙∙O interactions.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Probing Hydrogen-Bond Anharmonicity in Cocrystals with Colossal Thermal Expansion

Organic cocrystals with sizable anisotropic thermal expansion (TE) are attractive building blocks for thermally responsive soft actuators. Such materials often display intermolecular H-bonding, whose thermal strength fluctuations are frequently overlooked if displacements and/or conformational changes are visible during TE. In this work, we employed variable-temperature single-crystal synchrotron diffraction to investigate the linear expansion coefficients of two organic cocrystals, 1 and 2, which exhibit colossal thermal expansivity exceeding 140 MK –1 . Despite such pronounced TE, solid-state 2 H and 13 C NMR experiments show no evidence of fast internal reorientations or large-amplitude molecular displacement during expansion. Although nondirectional π–π stacking dominates the colossal TE, our results indicate that hydrogen bonds play a non-negligible role in the anisotropic response. Molecular dynamics simulations reveal a temperature-dependent broadening of H-bond length distributions, which arises from the increased thermal sampling of an anharmonic potential energy surface. Our data support an expansion mechanism based on cooperativity in π-π interactions, accompanied by thermal softening and fluctuation-driven stretching of directional hydrogen bonds in these molecular solids. This mechanism underscores the significance of directional interactions in organic cocrystals, which is a key factor in the design of organic thermoresponsive crystalline materials.

Hernández-Morales, Ernesto A. [Univ. Nacional Auto↗
DOE OSTI2023

Engineering chirality at wafer scale with ordered carbon nanotube architectures

Creating artificial matter with controllable chirality in a simple and scalable manner brings new opportunities to diverse areas. Here we show two such methods based on controlled vacuum filtration - twist stacking and mechanical rotation - for fabricating wafer-scale chiral architectures of ordered carbon nanotubes (CNTs) with tunable and large circular dichroism (CD). By controlling the stacking angle and handedness in the twist-stacking approach, we maximize the CD response and achieve a high deep-ultraviolet ellipticity of 40 ± 1 mdeg nm -1 . Our theoretical simulations using the transfer matrix method reproduce the experimentally observed CD spectra and further predict that an optimized film of twist-stacked CNTs can exhibit an ellipticity as high as 150 mdeg nm -1 , corresponding to a g factor of 0.22. Furthermore, the mechanical rotation method not only accelerates the fabrication of twisted structures but also produces both chiralities simultaneously in a single sample, in a single run, and in a controllable manner. The created wafer-scale objects represent an alternative type of synthetic chiral matter consisting of ordered quantum wires whose macroscopic properties are governed by nanoscopic electronic signatures and can be used to explore chiral phenomena and develop chiral photonic and optoelectronic devices.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Crystal-chemical characteristics of nontronites from bottom sediments of Pacific ocean

A crystal-chemical analysis of the nontronite samples formed in deep-water sediments of the underwater Juan-de-Fuca ridge in the Pacific ocean has been performed using powder X-ray diffraction, IR spectroscopy, and Mössbauer spectroscopy. A comparison with the previously investigated nontronites from different regions of the Sea of Okhotsk showed that the structural features of these formations are due to the difference in the physicochemical parameters of their crystallization. The values of the basal interplanar spacing d{sub 001} (within 11–13 Å) in the samples analyzed are determined by the degree of hydration and cation filling of the interlayer space, while the differences in the IR spectra are due to isomorphic substitutions in the structure. The character of cation distribution and the nature and concentration of stacking faults in nontronite structures are determined. The differences in the composition, structure, and properties of nontronites of different origin are confirmed by theoretical calculations of their structural parameters.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Scientific Open-Source Software Is Less Likely to Become Abandoned Than One Might Think! Lessons from Curating a Catalog of Maintained Scientific Software

Scientific software is essential to scientific innovation and in many ways it is distinct from other types of software. Abandoned (or unmaintained), buggy, and hard to use software, a perception often associated with scientific software can hinder scientific progress, yet, in contrast to other types of software, its longevity is poorly understood. Existing data curation efforts are fragmented by science domain and/or are small in scale and lack key attributes. We use large language models to classify public software repositories in World of Code into distinct scientific domains and layers of the software stack, curating a large and diverse collection of over 18,000 scientific software projects. Using this data, we estimate survival models to understand how the domain, infrastructural layer, and other attributes of scientific software affect its longevity. We further obtain a matched sample of non-scientific software repositories and investigate the differences. We find that infrastructural layers, downstream dependencies, mentions of publications, and participants from government are associated with a longer lifespan, while newer projects with participants from academia had shorter lifespan. Against common expectations, scientific projects have a longer lifetime than matched non-scientific open-source software projects. We expect our curated attribute-rich collection to support future research on scientific software and provide insights that may help extend longevity of both scientific and other projects.

Malviya Thakur, Addi [ORNL] (ORCID:000000022681999↗
DOE OSTI2023

Spurious Correlations between Galaxies and Multiepoch Image Stacks in the DESI Legacy Surveys

A nonnegligible source of systematic bias in cosmological analyses of galaxy surveys is the on-sky modulation that is caused by foregrounds and variable image characteristics, such as observing conditions. Standard mitigation techniques perform a regression between the observed galaxy density field and sky maps of the potential contaminants. Such maps are ad hoc lossy summaries of the heterogeneous sets of coadded exposures that contribute to the survey. We present a methodology for addressing this limitation, and we extract spurious correlations between the observed distributions of galaxies and arbitrary stacks of single-epoch exposures. We study four types of galaxies (luminous red galaxies, emission-line galaxies, quasars, and Lyman-break galaxies) in the three regions of the DESI Legacy Surveys (North, South, and Dark Energy Survey), resulting in 12 samples with varying levels and types of contamination. We find that the new technique outperforms the traditional ones in all cases, and is able to remove higher levels of contamination. This paves the way for new methods that extract more information from multiepoch galaxy survey data and mitigate large-scale biases more effectively.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2023

The Complex Exhumation History of Jezero Crater Floor Unit and Its Implication for Mars Sample Return

During the first year of NASA's Mars 2020 mission, Perseverance rover has investigated the dark crater floor unit of Jezero crater and four samples of this unit have been collected. The focus of this paper is to assess the potential of these samples to calibrate the crater-based Martian chronology. We first review the previous estimation of crater-based model age of this unit. Then, we investigate the impact crater density distribution across the floor unit. It reveals that the crater density is heterogeneous from areas which have been exposed to the bombardment during the last 3 Ga to areas very recently exposed to bombardment. It suggests a complex history of exposure to impact cratering. We also display evidence of several remnants of deposits on the top of the dark floor unit across Jezero below which the dark floor unit may have been buried. We propose the following scenario of burying/exhumation: the dark floor unit would have been initially buried below a unit that was a few tens of meters thick. This unit then gradually eroded away due to Aeolian processes from the northeast to the west, resulting in uneven exposure to impact bombardment over 3 Ga. A cratering model reproducing this scenario confirms the feasibility of this hypothesis. Due to the complexity of its exposure history, the Jezero dark crater floor unit will require additional detailed analysis to understand how the Mars 2020 mission samples of the crater floor can be used to inform the Martian cratering chronology.

Mars 2020↗