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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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Harmonic analysis of discrete tracers of large-scale structure

It is commonplace in cosmology to analyze fields projected onto the celestial sphere, and in particular density fields that are defined by a set of points e.g. galaxies. When performing an harmonic-space analysis of such data (e.g. an angular power spectrum) using a pixelized map one has to deal with aliasing of small-scale power and pixel window functions. We compare and contrast the approaches to this problem taken in the cosmic microwave background and large-scale structure communities, and advocate for a direct approach that avoids pixelization. We describe a method for performing a pseudo-spectrum analysis of a galaxy data set and show that it can be implemented efficiently using well-known algorithms for special functions that are suited to acceleration by graphics processing units (GPUs). The method returns the same spectra as the more traditional map-based approach if in the latter the number of pixels is taken to be sufficiently large and the mask is well sampled. The method is readily generalizable to cross-spectra and higher-order functions. It also provides a convenient route for distributing the information in a galaxy catalog directly in harmonic space, as a complement to releasing the configuration-space positions and weights, and a route to spectral apodization. Finally, we make public a code enabling the application of our method to existing and upcoming datasets.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Lithium inventory of 2 M{sub ⊙} red clump stars in open clusters: a test of the helium flash mechanism

The temperature distribution of field Li-rich red giants suggests the presence of a population of Li-rich red clump (RC) stars. One proposed explanation for this population is that all stars with masses near 2 M {sub ⊙} experience a short-lived phase of Li-richness at the onset of core He-burning. Many of these stars have low {sup 12}C/{sup 13}C, a signature of deep mixing that is presumably associated with the Li regeneration. To test this purported mechanism of Li enrichment, we measured abundances in 38 RC stars and 6 red giant branch (RGB) stars in four open clusters selected to have RC masses near 2 M {sub ⊙}. We find six Li-rich stars (A(Li) ≥ 1.50 dex) of which only two may be RC stars. None of the RC stars have Li exceeding the levels observed in the RGB stars, but given the brevity of the suggested Li-rich phase and the modest sample size, it is probable that stars with larger Li-enrichments were missed simply by chance. However, we find very few stars in our sample with low {sup 12}C/{sup 13}C. Such low {sup 12}C/{sup 13}C, seen in many field Li-rich stars, should persist even after lithium has returned to normal low levels. Thus, if Li synthesis during the He flash occurs, it is a rare, but potentially long-lived occurrence rather than a short-lived phase for all stars. We estimate a conservative upper limit of the fraction of stars going through a Li-rich phase to be <47%, based on stars that have low {sup 12}C/{sup 13}C for their observed A(Li).

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

High-fidelity retrieval from instantaneous line-of-sight returns of nacelle-mounted lidar including supervised machine learning

Abstract. Wind turbine applications that leverage nacelle-mounted Doppler lidar are hampered by several sources of uncertainty in the lidar measurement, affecting both bias and random errors. Two problems encountered especially for nacelle-mounted lidar are solid interference due to intersection of the line of sight with solid objects behind, within, or in front of the measurement volume and spectral noise due primarily to limited photon capture. These two uncertainties, especially that due to solid interference, can be reduced with high-fidelity retrieval techniques (i.e., including both quality assurance/quality control and subsequent parameter estimation). Our work compares three such techniques, including conventional thresholding, advanced filtering, and a novel application of supervised machine learning with ensemble neural networks, based on their ability to reduce uncertainty introduced by the two observed nonideal spectral features while keeping data availability high. The approach leverages data from a field experiment involving a continuous-wave (CW) SpinnerLidar from the Technical University of Denmark (DTU) that provided scans of a wide range of flows both unwaked and waked by a field turbine. Independent measurements from an adjacent meteorological tower within the sampling volume permit experimental validation of the instantaneous velocity uncertainty remaining after retrieval that stems from solid interference and strong spectral noise, which is a validation that has not been performed previously. All three methods perform similarly for non-interfered returns, but the advanced filtering and machine learning techniques perform better when solid interference is present, which allows them to produce overall standard deviations of error between 0.2 and 0.3 m s−1, or a 1 %–22 % improvement versus the conventional thresholding technique, over the rotor height for the unwaked cases. Between the two improved techniques, the advanced filtering produces 3.5 % higher overall data availability, while the machine learning offers a faster runtime (i.e., ∼ 1 s to evaluate) that is therefore more commensurate with the requirements of real-time turbine control. The retrieval techniques are described in terms of application to CW lidar, though they are also relevant to pulsed lidar. Previous work by the authors (Brown and Herges, 2020) explored a novel attempt to quantify uncertainty in the output of a high-fidelity lidar retrieval technique using simulated lidar returns; this article provides true uncertainty quantification versus independent measurement and does so for three techniques rather than one.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

Yield From Iowa's First Commercial Miscanthus Fields: Implications of Spatial Variability for Productivity and Sustainability Beyond Research Plots

The cultivation of sterile giant miscanthus (Miscanthus × giganteus, M × g) for bioenergy and bioproducts has expanded into grain-cropped land in the United States (US) as local markets developed for this high-yielding perennial grass (10–30 Mg DM ha −1 ). However, the magnitude of spatial and temporal variability in yield within US Corn Belt fields, along with impacts on economic return and sustainable land management, is poorly understood. This study established a diagnostic model relating remote sensing-derived vegetation indices to ground truth data from 105 hand-harvested stem biomass samples, which were strategically selected to represent the full range of vegetation index observations. The high-resolution satellite-sensed vegetation indices captured > 90% of the yield variation measured within fields. This model was then used to predict yield variability and assess economic performance across four of the first commercial M × g fields in the Corn Belt state of Iowa, US. Significant spatial variability in biomass dry matter (DM) yields (9.3–18.1 Mg DM ha −1 ) and net profits ($\$$83 to $\$$1211.5 ha −1 ) was observed. All fields were profitable in all site-years. When low profit occurred, it was explained by limited management experience of the crop in Iowa. The breakeven yield at a selling price of $\$$130 Mg −1 varied from 9.0–12.1 Mg ha −1 at 15% moisture content (7.6–10.3 Mg DM ha −1 ). Breakeven prices ranged from $\$$73 to $\$$122.4 Mg −1 , matching ranges used in the Department of Energy Billion Ton Report (US Department of Energy, 2023). Notably, M × g yield and profits were commensurate with grain crops particularly with favorable precipitation. This study provides insight on the M × g management “learning curve”, performance on marginal land and in drought conditions, and demonstrates that addressing yield gaps, reducing costs, and implementing precision agriculture strategies can enhance profitability. These findings emphasize the value of remote sensing technologies in guiding sustainable and competitive commercial-scale M × g production.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2013

Ground-Based Remote Retrievals of Cumulus Entrainment Rates

While fractional entrainment rates for cumulus clouds have typically been derived from airborne observations, this limits the size and scope of available data sets. To increase the number of continental cumulus entrainment rate observations available for study, an algorithm for retrieving them from ground-based remote sensing observations has been developed. This algorithm, called the Entrainment Rate In Cumulus Algorithm (ERICA), uses the suite of instruments at the Southern Great Plains (SGP) site of the United States Department of Energy's Atmospheric Radiation Measurement (ARM) Climate Research Facility as inputs into a Gauss-Newton optimal estimation scheme, in which an assumed guess of the entrainment rate is iteratively adjusted through intercomparison of modeled liquid water path and cloud droplet effective radius to their observed counterparts. The forward model in this algorithm is the Explicit Mixing Parcel Model (EMPM), a cloud parcel model that treats entrainment as a series of discrete entrainment events. A quantified value for measurement uncertainty is also returned as part of the retrieval. Sensitivity testing and information content analysis demonstrate the robust nature of this method for retrieving accurate observations of the entrainment rate without the drawbacks of airborne sampling. Results from a test of ERICA on three months of shallow cumulus cloud events show significant variability of the entrainment rate of clouds in a single day and from one day to the next. The mean value of 1.06 km-¹ for the entrainment rate in this dataset corresponds well with prior observations and simulations of the entrainment rate in cumulus clouds.

Wagner, Timothy J.↗
DOE OSTI2025

Experimental study of energy-dependent angular broadening of MeV electron beams for high-resolution imaging in thick samples

In scanning transmission electron microscopy (STEM), spatial resolution is primarily influenced by the projected size of the electron probe within the specimen. In thin samples, a large semi-convergence angle enables a tightly focused beam and sub-nanometer resolution. However, in thick specimens, resolution is fundamentally limited by transverse beam broadening from multiple large-angle scattering events—for example, a probe with 10 mrad angular divergence can broaden by ∼100 nm over a 10 μm path. Since this broadening scales inversely with beam energy, MeV-STEM offers a promising route for high-resolution imaging in thick materials. To quantitatively assess this effect, we performed high-precision measurements at UCLA’s PEGASUS beamline, characterizing beam divergence and intensity profiles for 3–8 MeV electrons transmitted through a wedged-silicon sample of varying thickness. Our results reconcile discrepancies among analytical models and validate Monte Carlo simulations. Here, we find that increasing beam energy from 3.0 to 5.8 MeV reduces angular broadening by a factor of 2.6, with diminishing returns observed at 7.6 MeV. These findings provide a quantitative framework for optimizing MeV-STEM parameters in high-resolution imaging of thick biological and microelectronic specimens, and for guiding beam energy selection in other advanced imaging modes beyond STEM.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Evaluation of Canisterized Foams and Evaluation of Radiation Hardened Foams for D&D Activities

The introduction of polyurethane foams has previously been examined elsewhere within the DOE complex with regards to decontamination and decommissioning (D&D) activities, though its use has been prohibited as a result of excessive heat generation and flammability concerns per the safety basis. Should these foams be found compatible with respect to the facility safety basis requirements, D&D work involving large void containing structures such as gloveboxes could be eased through the fixation of residual contamination after decontamination efforts have concluded. To this end, SRNL embarked on a characterization of commercial epoxy foams to identify the characteristics that would be most important to safety basis requirements. Through SRNL’s efforts, the performance of commercial two-part epoxy foams was evaluated for their foaming characteristics, temperature profiles, loading capability with high-Z (high density) additives, and applicability for shielding gamma emission from isotopes including; Am-241, Cs-137, and Co-60. It was found that these foams are capable of encapsulation of a desired volume, though the ideal and experimental expansion coefficients were found to differ. While heat is generated during the reaction, no samples generated heat above 70 °C. Of the down–selected materials, heating was on the order of 40 °C for the flexible foam and 60 °C for the rigid foam. Both were found to return to room temperature after 20 minutes regardless of the volume of foam cast. It was also found that the direct introduction of high-Z additives were capable of attenuating 98% of Am-241 gamma signal, 16% of Cs-137 signal, and 9.5% of Co-60 signal at 1:1 loading capacities of total liquid constituent weight to additive weight. These efforts are currently being reviewed for the ASTM January 2017 subcommittee discussions to address the lack of test methods and standards regarding these materials with respect to D&D environments.

36 MATERIALS SCIENCE↗
DOE OSTI2020

CEM MARS 6 Microwave Incident

A fire occurred in a CEM MARS 6 analytical microwave during microwave-assisted, acid digestion of a soil sample in a Research and Development (R&D) laboratory. The soil sample had been pretreated at 550°C for approximately 4 hours in a furnace prior to digesting in the microwave. Less than 1-gram aliquots of the pretreated soil sample were placed into separate microwave reaction vessels along with an acid mixture used for digestion. The microwave was used to facilitate digestion of the samples. Microwave reaction vessels were loaded with acid and soil samples, sealed in cassettes, and the cassettes placed onto a microwave carousel. A temperature probe that senses the reaction temperature during the run was inserted into the Reference Cell thermowell. The contents of the Reference Cell were identical to the contents of the other reaction cells. The researcher initiated the run and then left the laboratory to perform other work. Upon returning to check the digestion run, flames and smoke were observed originating from the microwave. The researcher exited the lab, immediate emergency actions were taken, and the local fire department responded and extinguished the fire. No personnel were injured, and no facility structural damage occurred. The affected microwave is a total loss. The fire investigation revealed the most credible cause of the fire is an incompatible temperature probe that did not accurately measure temperature of the liquid phase of the Reference sample.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Single- and Double-Layer Microwave Absorbers of Cobalt Ferrite and Graphite Composite at Gigahertz Frequency

Microwave absorbers of cobalt ferrite and graphite composite have been fabricated to investigate the broadening of absorption frequency by mixing small and large particles and comparing single- and double-layer composites in order to broaden the absorption frequency and to enhance multireflection and scattering of electromagnetic wave. CoO and Fe{sub 2}O{sub 3} precursors were mechanically alloyed and sintered at 800, 900, 1000 and 1100 {sup ∘}C in order to synthesise various particle sizes and shapes. A mixed sample of powders sintered at the above mentioned temperatures was also formed. The morphological, phase, and magnetic properties of these samples were studied. Two series of samples have been synthesised which were single- and double-layer composites. Single-layer composite consisted of mixed particles, and their thickness parameters were varied. Double-layer composite was also prepared with various particle sizes of CoFe{sub 2}O{sub 4} as a layer and graphene as another layer. The effect of these layers as matching and absorbing layer was studied. The degree of crystallinity of CoFe{sub 2}O{sub 4} was increased with increase of sintering temperature. Microstructural study showed the evolution of particle size and shape subjected to sintering temperature. Arrhenius plot showed two stages of growth process with activation energy calculated at 26.85 and 83.091 kJ/mol. The critical size of single domain of this sample plotted from the coercivity against particle size was 63.44 nm. Single-layer composite with mixed particle size was not able to show good electromagnetic (EM)-wave absorption; however double-layer composite showed good return loss. The mechanism of the EM-wave absorption of double-layer composite was discussed in this paper.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Ion beam irradiation of ABO4 compounds with the fergusonite, monazite, scheelite, and zircon structures

The effects of irradiation on CaWO4, SrWO4, BaWO4, YVO4, LaVO4, YNbO4, and LaNbO4 were investigated on thin crystals using 1.0 MeV Kr ions at 50-1000 K. All of the ABO4 compounds can be amorphized with calculated damage cross sections (σa = 1/Fc0) in the range of ~0.30-1.09 × 10-14 cm2 ion-1 at zero Kelvin. The analysis of fluence-temperature data returned critical temperatures for amorphization (Tc) of 311 ± 1, 358 ± 90, 325 ± 19, 415 ± 17, 541 ± 6, 636 ± 26, and 1012 ± 1 K, respectively, for the compounds listed above. Compared with previous in situ irradiation of ABO4 orthophosphate samples using 0.8 MeV Kr ions, the Tc values of LaVO4 and YVO4 are higher than those of LaPO4 and YPO4 by 82 K and 124 K, respectively. The Tc values of the three scheelite structures, CaWO4, SrWO4, and BaWO4, indicate that they are the most radiation tolerant compounds under these conditions. The A-B cation anti-site energies, EfAB, determined by DFT range from 2.48 to 10.58 eV and are highly correlated with the A-B cation ionic radius ratio, rA/rB, but are not correlated with Tc across the different structure types, suggesting that the formation and migration energies of Frenkel defects play a more important role in damage recovery in these compounds. We also discuss the role of cation and anion charge/iconicity as determined by DFT. ABO4 compounds with the zircon structure and B = P or V have a distinct advantage over those with B = Si as the damaged regions do not appear to be significantly affected by polymerization of (PO4) 3- or (VO4) 3- groups which might stabilize the amorphous fraction and ultimately lead to phase separation as observed in zircon (ZrSiO4).

amorphization↗
DOE OSTI2025

ElementLIBS User's Guide: An operational aid for use and development

Laser-Induced Breakdown Spectroscopy or LIBS is a rapid, in-situ analytical technique where a laser of known energy is pulsed at the surface of an analyte. The laser pulse rapidly heats a localized area to many thousand degrees Kelvin, ablating part of the analyte and turning it into a plasma. As the plasma cools, excited atoms return to a ground state with known emission energies. This emitted energy is captured by various spectrometers and provides a spectrum of the emitted energies and intensities. This spectrum can be analyzed to provide the elemental composition of a sample by using known emission lines and relative abundance. ElementLIBS was developed for the SciAps hand-held LIBS model Z300 but will work with any model that provides a LIBS spectrum of similar resolution. The Z300 has an integrated resolution of 1/30 nm with a range of approximately 180nm – 960nm, providing an output spectrum of 23431 pixels across three spectrometers. These criteria are only provided as a reference, as the software was designed to work with any size spectrum, provided the input file is of the correct format and the models were developed using the same framework. If spectra of varying dimensions are used, the software will fail without warning and unusual events could occur.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

DEVELOPING ATMOSPHERIC RETRIEVAL METHODS FOR DIRECT IMAGING SPECTROSCOPY OF GAS GIANTS IN REFLECTED LIGHT. I. METHANE ABUNDANCES AND BASIC CLOUD PROPERTIES

Upcoming space-based coronagraphic instruments in the next decade will perform reflected light spectroscopy and photometry of cool directly imaged extrasolar giant planets. We are developing a new atmospheric retrieval methodology to help assess the science return and inform the instrument design for such future missions, and ultimately interpret the resulting observations. Our retrieval technique employs a geometric albedo model coupled with both a Markov chain Monte Carlo Ensemble Sampler ( emcee ) and a multimodal nested sampling algorithm ( MultiNest ) to map the posterior distribution. This combination makes the global evidence calculation more robust for any given model and highlights possible discrepancies in the likelihood maps. As a proof of concept, our current atmospheric model contains one or two cloud layers, methane as a major absorber, and a H{sub 2}–He background gas. This 6-to-9 parameter model is appropriate for Jupiter-like planets and can be easily expanded in the future. In addition to deriving the marginal likelihood distribution and confidence intervals for the model parameters, we perform model selection to determine the significance of methane and cloud detection as a function of expected signal-to-noise ratio in the presence of spectral noise correlations. After internal validation, the method is applied to realistic spectra of Jupiter, Saturn, and HD 99492c, a model observing target. We find that the presence or absence of clouds and methane can be determined with high confidence, while parameter uncertainties are model dependent and correlated. Such general methods will also be applicable to the interpretation of direct imaging spectra of cloudy terrestrial planets.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Genotoxicity testing of peptides: Folate deprivation as a marker of exaggerated pharmacology

The incidence of micronucleated-cells is considered to be a marker of a genotoxic event and can be caused by direct- or indirect-DNA reactive mechanisms. In particular, small increases in the incidence of micronuclei, which are not associated with toxicity in the target tissue or any structurally altering properties of the compound, trigger the suspicion that an indirect mechanism could be at play. In a bone marrow micronucleus test of a synthetic peptide (a dual agonist of the GLP-1 and GIP receptors) that had been integrated into a regulatory 13-week repeat-dose toxicity study in the rat, small increases in the incidence of micronuclei had been observed, together with pronounced reductions in food intake and body weight gain. Because it is well established that folate plays a crucial role in maintaining genomic integrity and pronounced reductions in food intake and body weight gain were observed, folate levels were determined from plasma samples initially collected for toxicokinetic analytics. A dose-dependent decrease in plasma folate levels was evident after 4 weeks of treatment at the mid and high dose levels, persisted until the end of the treatment duration of 13-weeks and returned to baseline levels during the recovery period of 4 weeks. Based on these properties, and the fact that the compound tested (peptide) per se is not expected to reach the nucleus and cause DNA damage, the rationale is supported that the elevated incidence of micronucleated polychromatic erythrocytes is directly linked to the exaggerated pharmacology of the compound resulting in a decreased folate level. - Highlights: • A synthetic peptide has been evaluated for potential genotoxicity • Small increases in an integrated (13-weeks) micronucleus test were observed • Further, animals had a pronounced reductions in food intake and body weight gain • A dose-dependent decrease in plasma folate levels was evident from week 4 onwards • Elevated micronuclei-incidence due to the exaggerated pharmacology.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

Computational Fluid Dynamics Simulations to Assess Spatial Variability and Optimal Ventilation Scenarios for Biological Laboratory Exposures

A significant amount of uncertainty exists regarding potential human exposure to laboratory biomaterials and organisms in Biosafety Level 2 (BSL-2) research laboratories. Computational fluid dynamics (CFD) modeling is proposed as a way to better understand potential impacts of different combinations of biomaterials, laboratory manipulations, and exposure routes on risks to laboratory workers. Here, in this study, we use CFD models to simulate airborne concentrations of contaminants in an actual BSL-2 laboratory under different configurations. Results show that ventilation configuration, sampling location, and contaminant source location can significantly impact airborne concentrations and exposures. Depending on the source location and airflow patterns, the transient and time-integrated concentrations varied by several orders of magnitude. Contaminant plumes from sources located near a return vent (or exhaust like a fume hood or ventilated biosafety cabinet) are likely to be more contained than sources that are further from the exhaust. Having a direct flow between the source and the exhaust (through-flow condition) may reduce potential exposures to individuals outside the air flow path. Designing a BSL-2 room with ventilation and airflow patterns that maximize through-flow conditions to the return/exhaust vents and minimize dispersion and mixing throughout the room is, therefore, recommended. CFD simulations can also be used to assist in characterizing the impacts of supply and return vent locations, room layout, and source locations on spatial and temporal contaminant concentrations. In addition, proper placement of particle sensors can also be informed by CFD simulations to provide additional characterization and monitoring of potential exposures in BSL-2 facilities.

63 RADIATION, THERMAL, AND OTHER ENVIRON. POLLUTAN↗
DOE OSTI2019

R and DE Robotic Sensor Intern Team: Sensor Suite Software and User Interface

The sensor tree developed for the H-Canyon tunnel inspection project produces a large quantity of camera and Lidar data. A postprocessing pipeline was created to facilitate the analysis of these data. The pipeline follows the following routine: 1) Registration - Salient local features in subsequent scans are identified and used to align the scans with one another. This allows production of a single cohesive map of the tunnel. 2) Sensor Fusion - RGB camera data is 'painted' onto the depth data created by the Lidar. 3) Segmentation - Individual surfaces from within the scene are segmented out separately for individual analysis. 4) Degradation Analysis - Automatic mapping of local deviation from the plane in position or surface normal is performed, as is detection of exposed rebar using Lidar return intensity. 5) Obstacle Detection - Lidar data is also used in real time to detect obstacles in the environment. This could give feedback to the operator to successfully drive in the tunnel. 6) Graphic User Interface - a custom GUI was created to facilitate customer use of the system. The system provides real-time feedback from both the cameras and Lidar. During alignment, local features are used to recognize points within the walls that are especially unique and noticeable (salient) based on their deviation from the expected surface of the wall. These are used as landmarks to register the clouds, which also informs precise localization of the base at each scan point. After registration, clouds are 'painted' with RGB data from the spherical cameras, as shown below. The painted clouds provide a 3D, colorized model of the environment which improves the realism of the experience for the user. Painting also labels high-resolution color imagery from the 3D cameras with depth values. Following sensor fusion, individual walls and cylindrical duct surfaces are segmented from the scene for individual analysis using a Random Sample Consensus algorithm. This algorithm allows segmentation of planar walls and cylindrical ducts. Once individual walls are identified, each point within the wall can be compared to its neighbors and the wall overall in order to detect local areas with damaged concrete. Automatic rebar detection is also performed using the contrast in Lidar return intensity between iron and concrete. The Lidar point-cloud data is also used for obstacle detection. As the Lidar spins, various algorithms are run to analyze the current 'slice' and obstacles in the environment are determined and registered on a cost-map. A Graphical User Interface (GUI) was developed to allow the user to easily command the crawler to set the rotational speed of the Lidar, perform a scan, and register and save the 3D generated cloud after a scan is done. For the good of the crawler, a critical aspect of the GUI design is to allow the user to cancel a scan any time after it is commanded and before it is saved.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2014

Effect of pressure on heterocyclic compounds: Pyrimidine and s-triazine

We have examined the high-pressure behaviors of six-membered heterocyclic compounds of pyrimidine and s-triazine up to 26 and 26.5 GPa, respectively. Pyrimidine crystallizes in Pna2{sub 1} symmetry (phase I) with the freezing pressure of 0.3 GPa, and transforms to another phase (phase II) at 1.1 GPa. Raman spectra of several compression-decompression cycles demonstrate there is a critical pressure of 15.5 GPa for pyrimidine. Pyrimidine returns back to its original liquid state as long as the highest pressure is below 15.1 GPa. Rupture of the aromatic ring is observed once pressure exceeds 15.5 GPa during a compression-decompression cycle, evidenced by the amorphous characteristics of the recovered sample. As for s-triazine, the phase transition from R-3c to C2/c is well reproduced at 0.6 GPa, in comparison with previous Raman data. Detailed Raman scattering experiments corroborate the critical pressure for s-triazine may locate at 14.5 GPa. That is, the compression is reversible below 14.3 GPa, whereas chemical reaction with ring opening is detected when the final pressure is above 14.5 GPa. During compression, the complete amorphization pressure for pyrimidine and s-triazine is identified as 22.4 and 15.2 GPa, respectively, based on disappearance of Raman lattice modes. Synchrotron X-ray diffraction patterns and Fourier transform infrared spectra of recovered samples indicate the products in two cases comprise of extended nitrogen-rich amorphous hydrogenated carbon (a-C:H:N)

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Assessing the capability of different satellite observing configurations to resolve the distribution of methane emissions at kilometer scales

Anthropogenic methane emissions originate from a large number of fine-scale and often transient point sources. Satellite observations of atmospheric methane columns are an attractive approach for monitoring these emissions but have limitations from instrument precision, pixel resolution, and measurement frequency. Dense observations will soon be available in both low-Earth and geostationary orbits, but the extent to which they can provide fine-scale information on methane sources has yet to be explored. Here we present an observation system simulation experiment (OSSE) to assess the capabilities of different satellite observing system configurations. We conduct a 1-week WRF-STILT simulation to generate methane column footprints at 1.3 × 1.3 km 2 spatial resolution and hourly temporal resolution over a 290 × 235 km 2 domain in the Barnett Shale, a major oil and gas field in Texas with a large number of point sources. We sub-sample these footprints to match the observing characteristics of the recently launched TROPOMI instrument (7 × 7 km 2 pixels, 11 ppb precision, daily frequency), the planned GeoCARB instrument (2.7 × 3.0 km 2 pixels, 4 ppb precision, nominal twice-daily frequency), and other proposed observing configurations. The information content of the various observing systems is evaluated using the Fisher information matrix and its eigenvalues. We find that a week of TROPOMI observations should provide information on temporally invariant emissions at ~30 km spatial resolution. GeoCARB should provide information available on temporally invariant emissions ~2–7 km spatial resolution depending on sampling frequency (hourly to daily). Improvements to the instrument precision yield greater increases in information content than improved sampling frequency. A precision better than 6 ppb is critical for GeoCARB to achieve fine resolution of emissions. Transient emissions would be missed with either TROPOMI or GeoCARB. An aspirational high-resolution geostationary instrument with 1.3 × 1.3 km 2 pixel resolution, hourly return time, and 1 ppb precision would effectively constrain the temporally invariant emissions in the Barnett Shale at the kilometer scale and provide some information on hourly variability of sources.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

Resilience and recovery of Dehalococcoides mccartyi following low pH exposure

Bioremediation treatment (e.g. biostimulation) can decrease groundwater pH with consequences for Dehalococcoides mccartyi (Dhc) reductive dechlorination activity. To explore the pH resilience of Dhc, the Dhc-containing consortium BDI was exposed to pH 5.5 for up to 40 days. Following 8- and 16-day exposure periods to pH 5.5, dechlorination activity and growth recovered when returned to pH 7.2; however, the ability of the culture to dechlorinate vinyl chloride (VC) to ethene was impaired (i.e. decreased rate of VC transformation). Dhc cells exposed to pH 5.5 for 40 days did not recover the ethene-producing phenotype upon transfer to pH 7.2 even after 200 days of incubation. When returned to pH 7.2 conditions after an 8-, a 16- and a 40-day low pH exposure, tceA and vcrA genes showed distinct fold increases, suggesting Dhc strain-specific responses to low pH exposure. Furthermore, a survey of Dhc biomarker genes in groundwater samples revealed the average abundances of Dhc 16S rRNA, tceA and vcrA genes in pH 4.5–6 groundwater were significantly lower (P-value < 0.05) than in pH 6–8.3 groundwater. Overall, the results of the laboratory study and the assessment of field data demonstrate that sustained Dhc activity should not be expected in low pH groundwater, and the duration of low pH exposure affects the ability of Dhc to recover activity at circumneutral pH.

59 BASIC BIOLOGICAL SCIENCES↗