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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 OSTI2022

On the effects of reactant stratification and wall curvature in non-premixed rotating detonation combustors

The optimization of non-premixed rotating detonation combustors (RDCs) requires improved understanding of the coupled effects of reactant stratification, fluid property gradients, and complex shock-wave interactions on the detonation wave structure within annular geometries. In the current work, simultaneous orthogonal views of chemiluminescence and hydroxyl planar laser-induced fluorescence (PLIF) are utilized to establish the existence of a dual-wave system characterized by leading and trailing detonation waves that are closely coupled by the local flow physics. These features are persistent over a wide range of mass flow rates and are consistent with prior observations of non-premixed rotating detonations in annular geometries. The detailed instantaneous time sequences are compared with a 3D reactive unsteady Reynolds averaged Navier-Stokes (URANS) simulation to more clearly elucidate the in-situ combustion dynamics and the sensitivity to reactant inlet conditions. It is found that the dual-wave system results from unburned reactants that survive the leading detonation wave in the injector near field and are consumed within a trailing azimuthal reflected-shock combustion (ARSC) zone. By contrast, the injector far field is characterized by rapid mixing due to a sudden drop to subsonic conditions, and the bifurcated detonation wave structure collapses into a stronger, single-wave detonation front with higher overall pressure ratio as compared with the dual-wave system. While each RDC will have different inflow, mixing, and combustion characteristics, the underlying interactions between the stratified reactants and azimuthal wave dynamics identified through the combination of advanced MHz-rate diagnostics and 3D numerical simulations have important implications for the study of detonation wave stability, mode transition, and combustion efficiency in non-premixed annular RDCs.

3D URANS↗
DOE OSTI2023

Effect of outer-cylinder rotation on the radially heated Taylor–Couette flow

A Taylor–Couette setup with radial heating is considered where a Boussinesq fluid is sheared in the annular region between two concentric, independently rotating cylinders maintained at different temperatures. Linear stability analysis is performed to determine the Taylor number for the onset of instability. Two radius ratios corresponding to wide and thin gaps with several rotation rate ratios are considered. The rotation of the outer cylinder is found to have a general stabilizing effect on the stability threshold as compared to pure inner-cylinder rotation, with a few exceptions. The radial heating sets up an axial flow which breaks the reflection symmetry of isothermal Taylor–Couette flow in the axial coordinate. This symmetry breaking separates linear stability thresholds, and we find the fastest growing modes with both positive and negative azimuthal numbers for different parameters. Another important finding of the current study is the discovery of unstable modes in the Rayleigh-stable regime. Furthermore, closed disconnected neutral curves (CDNCs) are observed for both wide and thin gaps which can separate from or merge into open neutral–stability curves. Alternatively, CDNCs can also morph into open neutral stability curves as the rotation rate ratio is changed. CDNCs are observed to be sensitive to changes in control parameters, and their appearance/disappearance is shown to induce discontinuous jumps in the critical Taylor number. Finally, for both wide and thin gaps, the fastest-growing modes found in the pure corotation case are shown to have their origins in the instability islands at smaller values of rotation rate ratios.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

OLEDs on planarized light outcoupling-enhancing structures in plastic

Light extraction from OLEDs remains a challenge. While consumer demand for OLEDs in display technology continues to grow as prices decline, commercial use of OLEDs in solid state lighting (SSL) applications is lagging due to low light extraction, which results in low efficiency. Previous studies have been directed toward increasing the light extraction factor η out , but cost effective approaches that will enable high throughput and potential upscaling, as well as elucidation of the extraction process, are still lagging. One promising approach is the use of buried light extraction enhancing patterns that are planarized with a high refractive index (RI) layer. When adding substrate mode extracting means, the highest external quantum efficiencies (EQEs) were achieved using a complex approach of planarized vacuum nano holes. Here we present η out -enhancing planarized extraction structures (PES) in plastic. While plastic substrates currently present long-term stability issues and other drawbacks, as we show, they provide a tool for simple, inexpensive, and rapid generation of various enhancing structures that importantly can be transferred to the preferred rigid and flexible glass substrates. Moreover, plastic substrates are attractive for biomedical applications. The successful structures we present are easily scalable periodic corrugations, e.g., with pitch a ~ 4.25 µm and pitch/depth ratio a/h ~2.4 planarized by a layer of RI ~1.9, resulting in maximal EQEs exceeding 60% for a green OLED and 48.5% for a white OLED. Comparable increased EQEs were achieved for structures with a ~ 15 and 16 µm, and a/h ~ 2.1 and 4, respectively. Enhanced extraction was also observed with a very simply fabricated quasiperiodic nanohole array, and surprisingly, with a random shallow design. The latter is at variance with simulations based on diffraction only. Results are discussed in terms of a, h, and structural parameters together with scattering matrix simulations to assess the effect of various PES parameters and the nanoparticle-embedded planarizing layer on η out . The experiments and simulations indicate contributions of diffraction, reflection, and scattering to EQE enhancement.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Improving the treatment of coarse-grain electrostatics: CVCEL

We propose an analytic approach for calculating the electrostatic energy of proteins or protein complexes in aqueous solution. This method, termed CVCEL (Circular Variance Continuum ELectrostatics), is fitted to Poisson calculations and is able to reproduce the corresponding energies for different choices of solute dielectric constant. CVCEL thus treats both solute charge interactions and charge self-energies, and it can also deal with salt solutions. Electrostatic damping notably depends on the degree of solvent exposure of the charges, quantified here in terms of circular variance, a measure that reflects the vectorial distribution of the neighbors around a given center. CVCEL energies can be calculated rapidly and have simple analytical derivatives. This approach avoids the need for calculating effective atomic volumes or Born radii. After describing how the method was developed, we present test results for coarse-grain proteins of different shapes and sizes, using different internal dielectric constants and different salt concentrations and also compare the results with those from simple distance-dependent models. We also show that the CVCEL approach can be used successfully to calculate the changes in electrostatic energy associated with changes in protein conformation or with protein-protein binding.

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

Polarized fusion and potential in situ tests of fuel polarization survival in a tokamak plasma

Abstract The use of spin-polarized fusion fuels would provide a significant boost towards the ignition of a burning plasma. The cross section for D + T → α + n, would be increased by 1.5 if the fuels were injected with parallel polarization. Furthermore, our simulations demonstrate additional non-linear power gains in large-scale machines such as ITER, due to increased alpha heating. Such benefits require the survival of spin polarizations for periods comparable to the particle confinement time. During the 1980s, calculations predicted that polarizations could survive a plasma environment, although concerns persisted regarding the cumulative impacts of wall recycling. In that era, technical challenges prevented direct tests and left the large scale fueling of a power reactor beyond reach. Over the last decades, this situation has changed dramatically. Detailed simulations of ITER have predicted negligible wall recycling in a high-power reactor, and recent advances in laser-driven sources project the capability of producing large quantities of ∼100% polarized D and T. The remaining crucial step is an in-situ demonstration of polarization survival in a plasma. For this, we outline a measurement strategy using the isospin-mirror reaction, D + 3 He → α + p. Polarized 3 He avoids the complexities of handling tritium, while encompassing the same spin-physics. We evaluate two methods of delivering deuterium, using dynamically polarized Lithium-Deuteride (with vector polarization P V D of 70%) or frozen-spin Hydrogen-Deuteride (with P V D of 40%), together with a method of injecting optically-pumped 3 He (with 65% polarization). Pellets of these materials all have long polarization decay times (∼6 min for LiD at 2 K, ∼2 months for HD at 2 K, and ∼3 d for 3 He at 77 K), all far greater than a plasma shot in a research tokamak such as DIII-D (∼20 s). Both species can be propelled from a single cryogenic injection gun. We review plasma requirements and strategies for detecting polarization survival. Polarization alters both fusion yields and the angular distribution of fusion products, and each of these provides a potential signal. In this paper we simulate a selection of shots with similar characteristics in a future high-T ion H plasma, and find ratios of yields from shots with fuel spins parallel and antiparallel reaching 1.3 (HD + 3 He) to 1.6 (LiD + 3 He) over a wide range of poloidal angles. (A companion paper finds sensitivity to fusion product angular distributions as reflected in the pitch angles of protons and alphas reaching the plasma facing wall.)

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Using leaf and stomatal traits to predict biomass production and water use efficiency in Populus

Climate change is reshaping ecosystems, driving plants to adapt through leaf-trait plasticity that reflects strategies for growth and water use. Predicting biomass production and intrinsic water use efficiency (iWUE) remains challenging because of genetic, taxonomic, and environmental variability. Here, we used eastern cottonwood and Populus hybrids as a model system to test whether easily measurable leaf traits can serve as reliable predictors of performance, and whether adding stomatal and biochemical traits improves predictive power. Across two field sites in Mississippi, leaf mass per area (LMA), biomass production, iWUE, leaf area, and foliar nitrogen ( N %) differed significantly among taxa and sites, while other traits were conserved. Factorial analysis of mixed data (FAMD) revealed distinct clustering of taxa and sites, indicating coordinated variation among leaf and stomatal traits. Pairwise correlations highlighted fundamental trade-offs, with biomass positively related to LMA and petiole length but negatively associated with iWUE, N %, and carbon isotopic ratios (δ 13 C). Leaf temperature and leaf angle varied among taxa and were significantly correlated with LMA and petiole length, suggesting mechanisms of heat dissipation and leaf movability that link simple traits to gas exchange and productivity. Weighted multiple linear regression models explained 80%–91% of variation in biomass production and iWUE. Models using only LMA, petiole length, and stomatal metrics performed nearly as well as those incorporating N %, and δ 13 C, with complex traits adding approximately 10% explanatory power. These results demonstrate that simple morphological traits capture integrated functional trade-offs, while complex traits refine predictions. This tiered approach provides an efficient framework for selecting high-yielding, water-efficient genotypes of Populus and other hardwood species, offering practical pathways to enhance carbon uptake and iWUE under climate change.

biomass production↗
DOE OSTI2015

Atalante research facility new mass limits in a unit containing plutonium and minor actinides - 14402

ATALANTE, located in Marcoule, is one of the main Nuclear Facilities of the French Alternative Energies and Atomic Energy Commission (CEA). This facility is mainly dedicated to research and development for nuclear energy related to the back end of the fuel cycle: spent fuel and final waste management. It is a large research complex housing chemistry and analytical laboratories and shielded cells (240 glove boxes and 11 shielded cells), equipped for basic studies through to demonstration experiments. Within the facility, one unit can contain plutonium and curium at the same time. In this case, nuclear criticality safety is achieved by exercising control over mass. A subcritical mass limit is defined for plutonium (280 g for {sup 239}Pu) and an exemption mass limit (3 g for {sup 245}Cm) is used for the actinide. In order to increase the maximum mass (in particular {sup 245}Cm) which can be handled in the unit, new mass control limits were studied, based on control over the sum of the mass ratio to the upper subcritical mass, noted m{sub lim}, for each nuclide (350 g for {sup 239}Pu; 34.8 g or 23 g for {sup 245}Cm) as shown in equation (1) below. m({sup 239}Pu)/ m{sub lim}({sup 239}Pu)+ m({sup 245}Cm)/m{sub lim}({sup 245}Cm)≤1 (1) To validate this criticality safety control method, a study was conducted to demonstrate that, for different masses of {sup 239}Pu and {sup 245}Cm meeting equation (1), the calculated effective multiplication factor is always lower than the effective multiplication factor corresponding to a sphere of 350 g of pure {sup 239}Pu, moderated, with 20 cm water reflection. The two pseudo fissile media are: - metallic plutonium (100% {sup 239}Pu, density 19.86), moderated with water, - metallic curium (100% {sup 245}Cm, density 13.566), moderated with water. The calculation model is a sphere of {sup 245}Cm metal positioned in a sphere of {sup 239}Pu metal, with optimum moderation for each fissile material, and a full water reflection (20 cm). The results show that, under certain conditions, the effective multiplication factor of the mixture can be higher than the effective multiplication factor of each pure fissile material when using the upper subcritical mass of 34.8 g for {sup 245}Cm. When using 23 g of {sup 245}Cm, the k{sub eff} of the mixture is always lower than the k{sub eff} of pure {sup 239}Pu. These calculations enable the safety documentation to be changed by introducing a new process operational procedure, based on equation (1). This change in procedure allows the operator to work with a larger quantity of curium in the unit. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2017

β-SiH-containing tris(silazido) rare-earth complexes as homogeneous and grafted single-site catalyst precursors for hydroamination

A series of homoleptic rare-earth silazido compounds and their silica-grafted derivatives were prepared to compare spectroscopic and catalytic features under homogeneous and interfacial conditions. Trivalent tris(silazido) compounds Ln{N(SiHMe 2 ) t Bu} 3 (Ln = Sc (1), Y (2), Lu (3)) are prepared in high yield by salt metathesis reactions. Solution-phase and solid-state characterization of 1–3 by NMR and IR spectroscopy and X-ray diffraction reveals Ln←H–Si interactions. These features are retained in solvent-coordinated 2·Et 2 O, 2·THF, and 3·THF. The change in spectroscopic features characterizing the secondary interactions (ν SiH , 1 J SiH ) from the unactivated SiH in the silazane HN(SiHMe 2 ) t Bu follows the trend 3 > 2 > 1 ≈ 2·Et 2 O > 2·THF ≈ 3·THF. Ligand lability follows the same pattern, with Et 2 O readily dissociating from 2·Et 2 O while THF is displaced only during surface grafting reactions. 1 and 2·THF graft onto mesoporous silica nanoparticles (MSN) to give Ln{N(SiHMe 2 ) t Bu} n @MSN (Ln = Sc (1@MSN), Y (2@MSN)) along with THF and protonated silazido as HN(SiHMe 2 ) t Bu and H 2 N t Bu. The surface species are characterized by multinuclear and multidimensional solid-state (SS) NMR spectroscopic techniques, as well as diffuse reflectance FTIR, elemental analysis, and reaction stoichiometry. A key 1 J SiH SSNMR measurement reveals that the grafted sites most closely resemble Ln·THF adducts, suggesting that siloxane coordination occurs in grafted compounds. These species catalyze the hydroamination/bicyclization of aminodialkenes, and both solution-phase and interfacial conditions provide the bicyclized product with equivalent cis:trans ratios. As a result, similar diastereoselectivities mediated by catalytic sites under the two conditions suggest similar effective environments.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Diffuse interstellar bands versus known atomic and molecular species in the interstellar medium of M82 toward SN 2014J

We discuss the absorption due to various constituents of the interstellar medium (ISM) of M82 seen in moderately high-resolution, high signal-to-noise ratio optical spectra of SN 2014J. Complex absorption from M82 is seen, at velocities 45 ≲ v {sub LSR} ≲ 260 km s{sup –1}, for Na I, K I, Ca I, Ca II, CH, CH{sup +}, and CN; many of the diffuse interstellar bands (DIBs) are also detected. Comparisons of the column densities of the atomic and molecular species and the equivalent widths of the DIBs reveal both similarities and differences in relative abundances, compared to trends seen in the ISM of our Galaxy and the Magellanic Clouds. Of the 10 relatively strong DIBs considered here, 6 (including λ5780.5) have strengths within ±20% of the mean values seen in the local Galactic ISM, for comparable N(K I); 2 are weaker by 20%-45% and 2 (including λ5797.1) are stronger by 25%-40%. Weaker than 'expected' DIBs (relative to N(K I), N(Na I), and E(B – V)) in some Galactic sight lines and toward several other extragalactic supernovae appear to be associated with strong CN absorption and/or significant molecular fractions. While the N(CH)/N(K I) and N(CN)/N(CH) ratios seen toward SN 2014J are similar to those found in the local Galactic ISM, the combination of high N(CH{sup +})/N(CH) and high W(5797.1)/W(5780.5) ratios has not been seen elsewhere. The centroids of many of the M82 DIBs are shifted relative to the envelope of the K I profile—likely due to component-to-component variations in W(DIB)/N(K I) that may reflect the molecular content of the individual components. We compare estimates for the host galaxy reddening E(B – V) and visual extinction A {sub V} derived from the various interstellar species with the values estimated from optical and near-IR photometry of SN 2014J.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Star formation rates from young-star counts and the structure of the ISM across the NGC 346/N66 complex in the SMC

The rate at which interstellar gas is converted into stars, and its dependence on environment, is one of the pillars on which our understanding of the visible Universe is build. We present a comparison of the surface density of young stars (Σ * ) and dust surface density (Σdust) across NGC 346 (N66) in 115 independent pixels of 6 × 6 pc 2 . We find a correlation between Σ * and Σdust with a considerable scatter. A power-law fit to the data yields a steep relation with an exponent of 2.6 ± 0.2. We convert Σdust to gas surface density (Σgas) and Σ * to star formation rate (SFR) surface densities (ΣSFR), using simple assumptions for the gas-to-dust mass ratio and the duration of star formation. The derived total SFR (4 ± 1×10 –3 M ⊙ yr –1 ) is consistent with SFR estimated from the Hα emission integrated over the Hα nebula. On small scales the ΣSFR derived using Hα systematically underestimates the count-based ΣSFR, by up to a factor of 10. This is due to ionizing photons escaping the area, where the stars are counted. We find that individual 36 pc 2 pixels fall systematically above integrated disc galaxies in the Schmidt–Kennicutt diagram by on average a factor of ~7. The NGC 346 average SFR over a larger area (90 pc radius) lies closer to the relation but remains high by a factor of ~3. The fraction of the total mass (gas plus young stars) locked in young stars is systematically high (~10 per cent) within the central 15 pc and systematically lower outside (2 per cent), which we interpret as variations in star formation efficiency. The inner 15 pc is dominated by young stars belonging to a centrally condensed cluster, while the outer parts are dominated by a dispersed population. Furthermore, the observed trend could reflect a change of star formation efficiency between clustered and non-clustered star formation.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Structural and Reorientational Dynamics of Tetrahydroborate (BH4-) and Tetrahydrofuran (THF) in a Mg(BH4)2 3THF Adduct: Neutron-Scattering Characterization

Metal borohydrides are considered promising materials for hydrogen storage applications due to their high volumetric and gravimetric hydrogen density. Recently, different Lewis bases have been complexed with Mg(BH4)2 in efforts to improve hydrogenation/dehydrogenation properties. Notably, Mg(BH4)2 xTHF adducts involving tetrahydrofuran (THF; C4H8O) have proven to be especially interesting. This work focuses on exploring the physicochemical properties of the THF-rich Mg(BH4)2 3THF adduct using neutron-scattering methods and molecular DFT calculations. Structural analysis, based on neutron diffraction measurements of Mg(11BH4)2 3TDF (D-deuterium), has confirmed a lowering of the symmetry upon cooling, from monoclinic C2/c to P[1 with combining macron] via a triclinic distortion. Vibrational properties are strongly influenced by the THF environment, showing a splitting in spectral features as a result of changes in the bond lengths, force constants, and lowering of the overall symmetry. Interestingly, the orientational mobilities of the BH4- anions obtained from quasielastic neutron scattering (QENS) are not particularly sensitive to the presence of THF and compare well with the mobilities of BH4- anions in unsolvated Mg(BH4)2. The QENS data point to uniaxial 180 degree jump reorientations of the BH4- anions around a preferred C2 anion symmetry axis. The THF rings are also found to be orientationally mobile, undergoing 180 degree reorientational jumps around their C2 molecular symmetry axis with jump frequencies about an order of magnitude lower than those for the BH4- anions. In contrast, no dynamical behavior of the THF rings is observed with QENS for a more THF-deficient 2Mg(BH4)2 THF adduct. This lack of comparable THF mobility may reflect a stronger Mg2+-THF bonding interaction for lower THF/Mg(BH4)2 stoichiometric ratios, which is consistent with DFT calculations showing a decrease in the binding energy with each additional THF ring in the adduct. Based on the combined experimental and computational results, we propose that combining THF and Mg(BH4)2 is beneficial to (i) preventing weakly bound THF from coming free from the Mg2+ cation and reducing the concentration of any unwanted impurity in the hydrogen and (ii) disrupting the stability of the crystalline phase, leading to a lower melting point and enhanced kinetics for any potential hydrogen storage applications.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Standoff Detection of Chemical Plumes Using Swept-ECQCL Remote Detection Technology: Results from EMRTC Complex Terrain Dual Tracer Experiment

As part of the Complex Terrain Dual Tracer Experiments performed in support of the LYNM program, a swept-wavelength external cavity quantum cascade laser (swept-ECQCL) remote detection system was deployed to measure chemical plume propagation with high temporal resolution. The swept-ECQCL remote detection technology was initially developed at PNNL, and is now under further development at Opticslah, LLC under SBIR funding from DOE (DOE SBIR Phase I Project DE-SC0019855, Remote Detection Technologies, Program Manager Chris Ramos). The swept-ECQCL technology provides a single-frequency infrared laser source which is rapidly scanned over a large wavelength range to measure the infrared absorption of gases, liquids, or solids. Analysis of the measured infrared absorption spectrum is used to detect, identify, and quantify the chemical species which are present. While most previous laser-based techniques used small wavelength tuning ranges to measure only a few isolated spectral lines of a few species, the swept-ECQCL provides the large tuning range needed to measure multiple species simultaneously, and to detect broad absorption features from large molecules or condensed phase materials. In addition, the swept-ECQCL systems have high enough spectral resolution and sensitivity to measure narrow lines of small molecules and determine isotope ratios. The remote detection system for gas plumes is based on the swept-ECQCL technology, and consists of a swept-ECQCL source, infrared detector, control electronics, and beam transmitting and alignment optics. The remote detection system directs the infrared output of the swept-ECQCL to a target retro reflector typically located at ~10-10,000 m distance. The swept-ECQCL wavelength is varied continuously over a large wavelength range (>1000 nm) at rates up to 1000 Hz. The swept ECQCL light reflected from the remote target is collected and focused onto an infrared photodetector. By measuring the detector signal continuously as the swept-ECQCL wavelength is varied, a time-series of absorption spectra are measured for the gases along the beam line of-sight. Based on analysis and fitting of the measured absorption spectra, the time-dependent chemical concentrations of species are determined. Multiple species and mixtures can be detected simultaneously, for all species with absorption features above the sensor noise floor. The sensor output is thus a continuous, high-speed record of identified chemicals along with their concentrations and isotope ratios of interest. The high-speed operation enables low-noise operation in conditions of atmospheric turbulence and allows tracking of fluctuating concentrations in transient chemical plumes as needed for reliable remote detection applications. All components operate with minimal cooling requirements and no cryogens are needed. In addition, the output infrared light is invisible with an intensity below the maximum permissible exposure (MPE) threshold of 100 mW/cm2 for these infrared wavelengths and thus eye safe. The measurement concept for plume detection using the swept-ECQCL remote detection system is as follows. The ECQCL beam is directed toward a remote retro-reflector, which reflects the beam back to the ECQCL system where it is focused onto an infrared photodetector. The line-of-sight from the ECQCL system to the retro-reflector defines the measurement path. The detected infrared signal is recorded continuously and detects the absorption of molecular species along the measurement path. Before a plume release, the system measures absorption from atmospheric constituents, which in this LWIR band consist primarily of lines from H 2 O and CO 2 , with additional weaker absorption from N 2 O, NH 3 , and O 3 possibly contributing. The system then measures any changes in absorption due to the tracer compounds when they enter the measurement path. The shape of absorption features is used to distinguish and identify the different tracer compounds, and the strength of the absorption is used to determine the path-integrated concentration – also called the column density.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

The {sup 12}C/{sup 13}C Ratio in Sgr B2(N): Constraints for Galactic Chemical Evolution and Isotopic Chemistry

A study has been conducted of {sup 12}C/{sup 13}C ratios in five complex molecules in the Galactic center. H{sub 2}CS, CH{sub 3}CCH, NH{sub 2}CHO, CH{sub 2}CHCN, and CH{sub 3}CH{sub 2}CN and their {sup 13}C-substituted species have been observed in numerous transitions at 1, 2, and 3 mm, acquired in a spectral-line survey of Sgr B2(N), conducted with the telescopes of the Arizona Radio Observatory (ARO). Between 22 and 54 individual, unblended lines for the {sup 12}C species and 2–54 for {sup 13}C-substituted analogs were modeled in a global radiative transfer analysis. All five molecules were found to consistently exhibit two velocity components near V {sub LSR} ∼ 64 and 73 km s{sup −1}, with column densities ranging from N {sub tot} ∼ 3 × 10{sup 14} − 4 × 10{sup 17} cm{sup −2} and ∼2 × 10{sup 13} − 1 × 10{sup 17} cm{sup −2} for the {sup 12}C and {sup 13}C species, respectively. Based on 14 different isotopic combinations, ratios were obtained in the range {sup 12}C/{sup 13}C = 15 ± 5 to 33 ± 13, with an average value of 24 ± 7, based on comparison of column densities. These measurements better anchor the {sup 12}C/{sup 13}C ratio at the Galactic center, and suggest a slightly revised isotope gradient of {sup 12}C/{sup 13}C = 5.21(0.52) D {sub GC} + 22.6(3.3). As indicated by the column densities, no preferential {sup 13}C enrichment was found on the differing carbon sites of CH{sub 3}CCH, CH{sub 2}CHCN, and CH{sub 3}CH{sub 2}CN. Because of the elevated temperatures in Sgr B2(N), {sup 13}C isotopic substitution is effectively “scrambled,” diminishing chemical fractionation effects. The resulting ratios thus reflect stellar nucleosynthesis and Galactic chemical evolution, as is likely the case for most warm clouds.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

The Indian Ocean, its supra-subduction history, and implications for ophiolites

We report Ophiolite complexes represent fragments of ocean crust and mantle formed at spreading centers and emplaced on land. The setting of their origin, whether at mid-ocean ridges, back-arc basins, or forearc basins has been debated. Geochemical classification of many ophiolite extrusive rocks reflect an approach interpreting their tectonic environment as the same as rocks with similar compositions formed in various modern oceanic settings. This approach has pointed to the formation of many ophiolitic extrusive rocks in a supra-subduction zone (SSZ) environment. Paradoxically, structural and stratigraphic evidence suggests that many apparent SSZ-produced ophiolite complexes are more consistent with mid-ocean ridge settings. Compositions of lavas in the southeastern Indian Ocean resemble those of modern SSZ environments and SSZ ophiolites, although Indian Ocean lavas clearly formed in a mid-ocean ridge setting. These facts suggest that an interpretation of the tectonic environment of ophiolite formation based solely on their geochemistry may be unwarranted. New seismic images revealing extensive Mesozoic subduction zones beneath the southern Indian Ocean provide one mechanism to explain this apparent paradox. Cenozoic mid-ocean-ridge–derived ocean floor throughout the southern Indian Ocean apparently formed above former sites of subduction. Compositional remnants of previously subducted mantle in the upper mantle were involved in generation of mid-ocean ridge lavas. The concept of historical contingency may help resolve the ambiguity on understanding the environment of origin of ophiolites. Many ophiolites with “SSZ” compositions may have formed in a mid-ocean ridge setting such as the southeastern Indian Ocean.

58 GEOSCIENCES↗
DOE OSTI2016

MODELING SNR CASSIOPEIA A FROM THE SUPERNOVA EXPLOSION TO ITS CURRENT AGE: THE ROLE OF POST-EXPLOSION ANISOTROPIES OF EJECTA

The remnants of core-collapse supernovae (SNe) have complex morphologies that may reflect asymmetries and structures developed during the progenitor SN explosion. Here we investigate how the morphology of the supernova remnant Cassiopeia A (Cas A) reflects the characteristics of the progenitor SN with the aim of deriving the energies and masses of the post-explosion anisotropies responsible for the observed spatial distribution of Fe and Si/S. We model the evolution of Cas A from the immediate aftermath of the progenitor SN to the three-dimensional interaction of the remnant with the surrounding medium. The post-explosion structure of the ejecta is described by small-scale clumping of material and larger-scale anisotropies. The hydrodynamic multi-species simulations consider an appropriate post-explosion isotopic composition of the ejecta. The observed average expansion rate and shock velocities can be well reproduced by models with ejecta mass M {sub ej} ≈ 4 M {sub ⊙} and explosion energy E {sub SN} ≈ 2.3 × 10{sup 51} erg. The post-explosion anisotropies (pistons) reproduce the observed distributions of Fe and Si/S if they had a total mass of ≈0.25 M {sub ⊙} and a total kinetic energy of ≈1.5 × 10{sup 50} erg. The pistons produce a spatial inversion of ejecta layers at the epoch of Cas A, leading to the Si/S-rich ejecta physically interior to the Fe-rich ejecta. The pistons are also responsible for the development of the bright rings of Si/S-rich material which form at the intersection between the reverse shock and the material accumulated around the pistons during their propagation. Our result supports the idea that the bulk of asymmetries observed in Cas A are intrinsic to the explosion.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Effects of defined mixtures of persistent organic pollutants (POPs) on multiple cellular responses in the human hepatocarcinoma cell line, HepG2, using high content analysis screening

Persistent organic pollutants (POPs) are toxic substances, highly resistant to environmental degradation, which can bio-accumulate and have long-range atmospheric transport potential. Most studies focus on single compound effects, however as humans are exposed to several POPs simultaneously, investigating exposure effects of real life POP mixtures on human health is necessary. A defined mixture of POPs was used, where the compound concentration reflected its contribution to the levels seen in Scandinavian human serum (total mix). Several sub mixtures representing different classes of POPs were also constructed. The perfluorinated (PFC) mixture contained six perfluorinated compounds, brominated (Br) mixture contained seven brominated compounds, chlorinated (Cl) mixture contained polychlorinated biphenyls and also p,p’-dichlorodiphenyldichloroethylene, hexachlorobenzene, three chlordanes, three hexachlorocyclohexanes and dieldrin. Human hepatocarcinoma (HepG2) cells were used for 2 h and 48 h exposures to the seven mixtures and analysis on a CellInsight™ NXT High Content Screening platform. Multiple cytotoxic endpoints were investigated: cell number, nuclear intensity and area, mitochondrial mass and membrane potential (MMP) and reactive oxygen species (ROS). Both the Br and Cl mixtures induced ROS production but did not lead to apoptosis. The PFC mixture induced ROS production and likely induced cell apoptosis accompanied by the dissipation of MMP. Synergistic effects were evident for ROS induction when cells were exposed to the PFC + Br mixture in comparison to the effects of the individual mixtures. No significant effects were detected in the Br + Cl, PFC + Cl or total mixtures, which contain the same concentrations of chlorinated compounds as the Cl mixture plus additional compounds; highlighting the need for further exploration of POP mixtures in risk assessment. - Highlights: • High content analysis (HCA) is a novel approach for determining toxicity of complex mixtures. • Multiple cytotoxic endpoints were investigated for defined mixtures of persistent organic pollutants (POPs). • POP mixtures are based on levels relevant to human exposure. • POP mixtures can increase ROS induction and impact mitochondrial health, which could result in apoptosis. • HCA can detect pre-lethal and reversible signs of cellular stress.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

Transfer Factors for the FRMAC Assessment Manual and Turbo FRMAC to Improve Radiological Dose Assessment

The Turbo FRMAC analysis tool is used to perform complex calculations to quickly evaluate radiological consequences and aid in decision making during an emergency response by assessing impacts to the public, workers, and the food supply. Turbo FRMAC calculations are based on methods established by the Federal Radiological Monitoring and Assessment Center (FRMAC). To be able to assess impacts, input data called transfer factors that describe radionuclide uptake by local plants and animals are required. During the code application exercises in late 2016, identifying, finding, and validating nonstandard transfer factors proved to be time consuming and diverted the teams’ activity away from other critical tasks. As a result, a task was undertaken to dramatically expand the list of available transfer factors (food and non-food) and incorporate these factors into Turbo FRMAC. This will ultimately result in improved efficiency of the assessment team to perform calculations during times when the FRMAC is activated and provide more defensible, vetted data from which to calculate results. As a result of these and subsequent exercises, transfer factors were needed for the following items: bell peppers, Christmas tree, deer, flowers, fresh cucumbers, tomatoes, grapefruit, lichens, mushrooms, oranges, snap beans, squash, strawberries, sugarcane for sugar and seed, sweet corn, tea, tobacco, tree bark, and watermelon. To expand the applicability of the information tables, generic transfer data were also provided for common categories and recommendations were made for expanding the list of chemicals based on chemical similarity. The data presented in this report were compiled from recent literature with most of the data encompassing the period from 2000 to 2018. The following radionuclides were targeted during the literature search: elements associated with reactor accidents or nuclear detonations (Sr 89/90, Cs 134/137, Ce 141/144, Ru 103/106, I 129/131/133, Pu 238/239, Am 241, Zr 95, and Nb 95) and elements associated with industrial accidents or dirty bombs (Ir 192 and Co 60). Data from other elements were evaluated if they were identified during the literature search. In addition, reports were evaluated that were recommended by the research consultants. For each plant or animal transfer factor, the goal was to determine the geometric mean, the geometric standard deviation, the minimum, the maximum, and the number of measurements used. If only one measurement was available that was presented as the mean. Concentration ratios with large geometric standard deviations (GSDs) were generally the result of a paucity of measurements or a few disparate measurements. Measurement disparity was observed for data from different soil types. The geometric mean (GM) is a good reference value for planning and responses purposes, but the location-specific concentrations are unlikely to be similar to the model results. Recommendations for further work include: segregating the data to reflect the influence of soil type, developing approaches to incorporate animal data based on aggregated transfer measurements, and including data for foliar deposition on plants.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2017

SIMS microanalysis of the Strelley Pool Formation cherts and the implications for the secular-temporal oxygen-isotope trend of cherts

The significance of oxygen isotope ratios in Archean chert has long been debated. Cherts from the c. 3.4 Ga Strelley Pool Formation (SPF) (Pilbara Craton, Western Australia) host some of the oldest stromatolite and microfossil evidence for life, but the genesis and timing of silica cements has been unclear. Field relations, petrography and a combination of laser fluorination and in-situ SIMS measurements of δ 18 O in quartz show that bedded cherts of the SPF were originally precipitated as carbonates and were later widely replaced by quartz. Three localities were studied and analyzed for δ 18 O(Qz) in chert: 1) Camel Creek: foliated, metamorphosed, bedded cherts and meter-scale black chert veins; 2) Unconformity Ridge and ABDP8 drill core: stromatolitic and bedded chert overlying basal detrital quartz sandstone; and 3) the Trendall locality: “bedded” stromatolitic chert replacing original dolomite, low temperature hydrothermal quartz, and mm- to decimeter-scale chert-quartz veins. Laser fluorination (mm-scale) values of δ18O(Qz) range from: 14.2 to 18.2‰ VSMOW at Camel Creek; 9.3 to 18.9‰ at Unconformity Ridge; and 13.7 to 25.7‰ at Trendall. Values of δ 18 O(Qz) in cm to decimeter-scale hydrothermal chert veins cutting bedded carbonates at Trendall range from ca. 15 to 16‰, whereas “bedded cherts” are 17 to 26‰. These laser data include the highest δ 18 O values reported for cherts in Paleoarchean sediments and are up to 4‰ higher than the upper limit of ~22‰ reported in other studies, in apparent contrast to the long-standing secular-temporal trend which shows such high δ 18 O only in younger chert. However, analysis by laser fluorination at the 1-mm scale cannot resolve microtextures seen petrographically. In contrast, in-situ SIMS analyses can resolve petrographic microtextures and show δ 18 O(Qz) at 10-μm scale have an even greater range of 7–31‰ in “bedded” cherts at the Trendall locality, up to 9‰ above the secular-temporal trend. Textures observed optically at the Trendall locality were classified as: microquartz, mesoquartz, chalcedony, megaquartz veins, and cavity megaquartz. SEM-CL imaging shows two generations of meso- and megaquartz; bright CL with well-developed growth zoning, and dark CL with massive or mottled texture. Microquartz is the earliest textural generation of quartz and has a maximum δ 18 O(Qz) of ~22‰ by SIMS. Dark-CL mesoquartz has similar δ 18 O to microquartz and is interpreted to also be early. Bright-zoned-CL mesoquartz, which formed post-Archean, has even higher δ 18 O, up to 29‰. Vein megaquartz crosscuts most quartz generations and has a restricted range of δ 18 O, mostly from 16 to 19‰. Chalcedony pseudomorphs rhombic cavities and fractures, lines the edges of veins, and has similar δ 18 O to veins (16–19‰). Late cavity megaquartz is bright and zoned by CL, grows into late open cavities, and has the highest δ 18 O(Qz) values reported from the Pilbara, up to 31.3‰. Thus, the highest-δ 18 O quartz cements at the Trendall locality are the youngest and may be related to weathering. Early silicification and the formation of microquartz, chalcedony and low δ 18 O mesoquartz occurred during low temperature hydrothermal activity in the Archean. None of the SPF quartz examined is interpreted to have formed as a direct precipitate from Paleoarchean seawater. Thus, values of δ 18 O(Qz) do not record either water chemistry or temperature of Archean oceans. In-situ SIMS analysis shows that high-δ 18 O(Qz) values above 22‰ are only found in late-forming cavity megaquartz and bright-zoned-CL mesoquartz at the Trendall locality. The SPF results from our sample suite demonstrate the ability to resolve complex history using detailed petrography and SIMS analysis. Similar studies may show equal complexity of δ 18 O(Qz) data for other localities that are interpreted to show secular-temporal trends for chert. The apparent increase of δ 18 O(Qz) through time may reflect differences in diagenesis, and/or an inherent and previously unrecognized sampling bias that compares fundamentally different populations of quartz, such as Archean hydrothermal chert from volcanic greenstone belts, with unrelated Phanerozoic biogenic quartz.

59 BASIC BIOLOGICAL SCIENCES↗