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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 OSTI2023

Elucidating electrochemical nitrate and nitrite reduction over atomically-dispersed transition metal sites

Abstract Electrocatalytic reduction of waste nitrates (NO 3 − ) enables the synthesis of ammonia (NH 3 ) in a carbon neutral and decentralized manner. Atomically dispersed metal-nitrogen-carbon (M-N-C) catalysts demonstrate a high catalytic activity and uniquely favor mono-nitrogen products. However, the reaction fundamentals remain largely underexplored. Herein, we report a set of 14; 3 d -, 4 d -, 5 d - and f -block M-N-C catalysts. The selectivity and activity of NO 3 − reduction to NH 3 in neutral media, with a specific focus on deciphering the role of the NO 2 − intermediate in the reaction cascade, reveals strong correlations (R=0.9) between the NO 2 − reduction activity and NO 3 − reduction selectivity for NH 3 . Moreover, theoretical computations reveal the associative/dissociative adsorption pathways for NO 2 − evolution, over the normal M-N 4 sites and their oxo-form (O-M-N 4 ) for oxyphilic metals. This work provides a platform for designing multi-element NO 3 RR cascades with single-atom sites or their hybridization with extended catalytic surfaces.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Impact of the HIV-1 genetic background and HIV-1 population size on the evolution of raltegravir resistance

Background Emergence of resistance against integrase inhibitor raltegravir in human immunodeficiency virus type 1 (HIV-1) patients is typically associated with selection of one of three signature mutations: Y143C/R, Q148K/H/R or N155H, representing three distinct resistance pathways. The mechanisms that drive selection of a specific pathway are still poorly understood. We reviewed the effect of the HIV-1 genetic background and population dynamics on the emergence of raltegravir resistance. Using deep sequencing we analyzed the integrase coding sequence (CDS) in longitudinal samples from five patients who initiated raltegravir plus optimized background therapy at viral loads > 5000 copies/ml. To investigate the role of the HIV-1 genetic background we created recombinant viruses containing the viral integrase coding region from pre-raltegravir samples from two patients in whom raltegravir resistance developed through different pathways. The in vitro selections performed with these recombinant viruses were designed to mimic natural population bottlenecks. Results Deep sequencing analysis of the viral integrase CDS revealed that the virological response to raltegravir containing therapy inversely correlated with the relative amount of unique sequence variants that emerged suggesting diversifying selection during drug pressure. In 4/5 patients multiple signature mutations representing different resistance pathways were observed. Interestingly, the resistant population can consist of a single resistant variant that completely dominates the population but also of multiple variants from different resistance pathways that coexist in the viral population. We also found evidence for increased diversification after stronger bottlenecks. In vitro selections with low viral titers, mimicking population bottlenecks, revealed that both recombinant viruses and HXB2 reference virus were able to select mutations from different resistance pathways, although typically only one resistance pathway emerged in each individual culture. Conclusions The generation of a specific raltegravir resistant variant is not predisposed in the genetic background of the viral integrase CDS. Typically, in the early phases of therapy failure the sequence space is explored and multiple resistance pathways emerge and then compete for dominance which frequently results in a switch of the dominant population over time towards the fittest variant or even multiple variants of similar fitness that can coexist in the viral population.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2017

Employing Whisper in selecting benchmarks for traditional validation methods

The Nuclear Criticality Safety Program at Sandia National Laboratories (SNL) uses a collection of benchmarks developed from the International Handbook of Evaluated Criticality Safety Benchmark Experiments for validation of MCNP. In early 2016, an effort began to expand the benchmark collection to cover a broader range of materials and neutron spectra. The program undertook the task of updating current benchmarks to reflect best practices from Los Alamos National Laboratory (LANL) for MCNP calculations. Spring of 2016, LANL shared the Whisper code with SNL in a collaborated effort to investigate application of the code to activities at SNL. Whisper is a statistical package developed to support nuclear criticality safety validation efforts. It measures how well benchmarks correlate to a system or process and calculates a USL. Whisper has begun to develop into an asset for the SNL Nuclear Criticality Safety team to determine and reassure benchmarks selected for validation truly correlate process parameters (i.e., fall within an acceptable Area of Applicability). SNL's use of traditional statistical methods, with the abilities of Whisper to identify correlating benchmarks, has facilitated in ensuring confidence in validation and USL determination. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Novel Geochemistry Determined from High Pressure, High Temperature Simulation Experiments of Hydraulic Fracture Test Site 2

A standard method in unconventional oil and gas production is the process of hydraulic fracturing followed by a shut-in period, during which the fracture fluid remains pressurized in the reservoir for up to three weeks before production begins. Despite this widely used process, very little is known about what occurs in the reservoir during this shut-in process. In order to properly delineate potential reservoir reactions that may occur during shut-in that would lead to corrosion and scaling events, experiments were conducted in high pressure, high temperature reactors to simulate conditions of the Wolfcamp Formation in the Delaware Basin. Experimental design allowed the assessment of the effect of proppant, microbiology, and time on the mineralogy and fluid chemistry in the reservoir. Results suggest the biggest impact on fluid chemistry and shale mineralogy during shut-in is time. Analyses demonstrate dissolution of the shale material, with maximum dissolved ions occurring after 7 days of the shut-in period. After 21 days, results suggest precipitation occurs. The Delaware Basin is demonstrated to be high in sulfate content, which further increases in the fluid due to dissolution reactions during shut-in. The pressure vessel experiments suggest there was no significant contribution to reactions from microbiology during the shut-in period. Furthermore, early production samples demonstrate a significant selection of the microorganism Caminicella, a genus of which has previously been correlated to corrosion and sulfide production. Results suggest shut-in conditions may provide high sulfate concentrations that could later be utilized by a shifted microbial community to drive potential well infrastructure failure. This is the first study to incorporate microbiology, mineralogy, and fluid chemistry to investigate the fundamental geochemical reactions that occur during shut-in and early phase production of the Delaware Downloaded from http://onepetro.org/URTECONF/proceedings-pdf/21URTC/2-21URTC/D021S032R001/2477425/urtec-2021-5219-ms.pdf/1 by Carol Worster on 28 February 2022 Basin. Results from this study can complement observations from the Hydraulic Fracture Test Site 2 observations

58 GEOSCIENCES↗
DOE OSTI2022

The Quest for New Correlations in the Realm of the Gamma-Ray Burst—Supernova Connection

Gamma-ray bursts (GRBs) are very energetic cosmological transients. Long GRBs are usually associated with Type Ib/c supernovae (SNe), and we refer to them as GRB-SNe. Since the associated SN for a given GRB is observed only at low redshift, a possible selection effect exists when we consider intrinsically faint sources that cannot be observed at high redshift. Thus, it is important to explore the possible relationships between GRB and SN parameters after these have been corrected for astrophysical biases due to the instrumental selection effects and redshift evolution of the variables involved. So far, only GRB prompt emission properties have been checked against the SN Ib/c properties without considering the afterglow (AG). This work investigates the existence of relationships among GRBs’ prompt and AG and associated SN properties. We investigate 91 bidimensional correlations among the SN and GRB observables before and after their correction for selection biases and evolutionary effects. As a result of this investigation, we find hints of a new correlation with a Pearson correlation coefficient >0.50 and a probability of being drawn by chance <0.05. This correlation is between the luminosity at the end of the GRB optical plateau emission and the rest-frame peak time of the SN. According to this relation, the brightest optical plateaus are accompanied by the largest peak times. This correlation is corrected for selection biases and redshift evolution and may provide new constraints for the astrophysical models associated with the GRB-SN connection.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

SILICON CARBIDE THERMOMETRY USING RAMAN SPECTROSCOPY ON IRRADIATED TRISO PARTICLES

Silicon carbide (SiC) passive thermometry has emerged as a promising post-irradiation examination (PIE) technique for estimating irradiation temperature near the end of irradiation. While dilatometry techniques have been traditionally used to analyze prismatic samples after irradiation, Raman spectroscopy has recently been shown to provide comparable results by analyzing Raman-active phonon modes. In this work, Raman spectroscopy has been applied to the SiC layer of cross-sectioned irradiation tristructural isotropic (TRISO) particles from the AGR-5/6/7 experiment to evaluate the feasibility of particle-scale passive thermometry. Two-dimensional Raman mapping was used to measure the position of the SiC longitudinal optical (LO) phonon, which was then converted to an apparent irradiation temperature using a previously established empirical correlation. Particles from AGR-5/6/7 Compacts 2-2-1 and 5-1-3 were selected as their calculated time-averaged, volume-averaged (TAVA) temperatures (828°C and 706°C, respectively) fall within the range of the sensitivity of the experimental approach. The use of SiC thermometry was anticipated to confirm or highlight potential deviations from calculated end-of-life TAVA temperature across compacts. Four particles from Compact 2-2-1 and two particles from Compact 5-1-3 were selected based on 110mAg inventory (either some measurable activity or below the minimum detection limit) which is commonly used as an indicator of in-pile temperature variation of particles within the same compact. Across every particle selected it was determined that the average LO peak position was located around 968 cm-1 to 969 cm-1. Using the previously determined empirical correlation, this corresponds to an irradiation temperature around 950°C to 966°C, which does not align with the reported TAVA temperature values. This discrepancy in apparent irradiation temperatures likely reflects a combination of uncertainties in the calculated particle temperatures and differences in irradiation history between the present specimens and those used to establish the empirical Raman calibration such as neutron flux (damage rate) and SiC microstructure (as fabricated and irradiated).

Vawdrey, Josh [ORNL]↗
NASA NTRS1976

Evaluation of flat-plate collector efficiency under controlled conditions in a solar simulator

The measured thermal efficiencies of 35 collectors tested with a solar simulator, along with the correlation equations used to generalize the data, are presented. The single correlation used is shown to apply to all the different types of collectors tested, including one with black paint and one cover, one with a selective surface coating and two covers, and an evacuated-tube collector. The test and correlation technique is also modified by using a shield so that collectors larger than the simulator test area can also be tested. This technique was verified experimentally for a shielded collector for which the collector shielded area was 31% of the solar simulator radiation area. A table lists all the collectors tested, the collector areas, and the experimental constants used to correlate the data for each collector.

Johnson, S. M.↗
NASA NTRS1976

Evaluation of flat-plate collector efficiency under controlled conditions in a solar simulator

The measured thermal efficiencies of 35 collectors tested with a solar simulator, along with the correlation equations used to generalize the data, are presented in this report. The single correlation used is shown to apply to all the different types of collectors tested, including one with black paint and one cover, one with a selective surface coating and two covers, and an evacuated-tube collector. The test and correlation technique is also modified by using a shield so that collectors larger than the simulator test area can also be tested. This technique was verified experimentally for a shielded collector for which the collector shielded area was 31% of the solar simulator radiation area. A table lists all the collectors tested, the collector areas, and the experimental constants used to correlate the data for each collector.

Johnson, S. M.↗
DOE OSTI2015

WE-AB-204-04: Feature Selection and Clustering Optimization for Pseudo-CT Generation in MR-Based Attenuation Correction and Radiation Therapy Planning

Purpose: Accurate and robust photon attenuation derived from MR is essential for PET/MR and MR-based radiation treatment planning applications. Although the fuzzy C-means (FCM) algorithm has been applied for pseudo-CT generation, the input feature combination and the number of clusters have not been optimized. This study aims to optimize both for clinically practical pseudo-CT generation. Methods: Nine volunteers were recruited. A 190-second, single-acquisition UTE-mDixon with 25% (angular) sampling and 3D radial readout was performed to acquire three primitive MR features at TEs of 0.1, 1.5, and 2.8 ms: the free-induction-decay (FID), the first and the second echo images. Three derived images, Dixon-fat and Dixon-water generated by two-point Dixon water/fat separation, and R2* (1/T2*) map, were also created. To identify informative inputs for generating a pseudo-CT image volume, all 63 combinations, choosing one to six of the feature images, were used as inputs to FCM for pseudo-CT generation. Further, the number of clusters was varied from four to seven to find the optimal approach. Mean prediction deviation (MPD), mean absolute prediction deviation (MAPD), and correlation coefficient (R) of different combinations were compared for feature selection. Results: Among the 63 feature combinations, the four that resulted in the best MAPD and R were further compared along with the set containing all six features. The results suggested that R2* and Dixon-water are the most informative features. Further, including FID also improved the performance of pseudo-CT generation. Consequently, the set containing FID, Dixon-water, and R2* resulted in the most accurate, robust pseudo-CT when the number of cluster equals to five (5C). The clusters were interpreted as air, fat, bone, brain, and fluid. The six-cluster Result additionally included bone marrow. Conclusion: The results suggested that FID, Dixon-water, R2* are the most important features. The findings can be used to facilitate pseudo-CT generation for unsupervised clustering. Please note that the project was completed with partial funding from the Ohio Department of Development grant TECH 11-063 and a sponsored research agreement with Philips Healthcare that is managed by Case Western Reserve University. As noted in the affiliations, some of the authors are Philips employees.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

Third-order photon correlations extract single-nanocrystal multiexciton properties in solution

Colloidal semiconductor nanocrystals are considered promising materials for high-flux optical applications, including lasing, light-emitting diodes, biological imaging, and quantum optics. In high-flux applications, multiexcitons can significantly contribute to emission, influencing its brightness, spectral purity, and kinetics. As a result, understanding and controlling multiexciton emission in colloidal nanocrystal materials is of the utmost importance. In the past, single-nanocrystal photon correlation methods have been applied to understand biexciton and triexciton efficiencies, lifetimes, and spectra. While powerful, such methods suffer from user selection bias and require stable emission from single nanocrystals. To compensate for this shortcoming, second-order correlation methods were developed to extract sample-averaged biexciton properties from a solution of nanocrystals. Until now, however, the analogous third-order solution photon correlation methods remained unexplored. In this work, we present a pair of third-order photon correlation techniques to obtain the sample-averaged single-nanocrystal triexciton quantum yield and lifetime in a solution-phase experiment. These techniques derive from the relationship between the Poisson probability of nanocrystal photon absorption and the intrinsic probability of nanocrystal photon emission. We validate the theoretical background of these techniques by creating a numerical model to simulate the diffusion and emission of many nanocrystals in solution. Our simulations confirm that the average triexciton quantum yield and triexciton lifetime can be extracted from a solution of nanocrystals. These techniques will enable researchers to gain a better understanding of the fundamental multiexciton properties of colloidal nanocrystals.

Horowitz, Jonah R. [Massachusetts Institute of Tec↗
DOE OSTI2021

Quantifying the poor purity and completeness of morphological samples selected by galaxy colour

The galaxy population is strongly bimodal in both colour and morphology, and the two measures correlate strongly, with most blue galaxies being late-types (spirals) and most early-types, typically ellipticals, being red. This observation has led to the use of colour as a convenient selection criterion to make samples that are then labelled by morphology. Such use of colour as a proxy for morphology results in necessarily impure and incomplete samples. In this paper, we make use of the morphological labels produced by Galaxy Zoo to measure how incomplete and impure such samples are, considering optical (ugriz), near-ultraviolet (NUV), and near-infrared (NIR; JHK) bands. The best single colour optical selection is found using a threshold of g - r = 0.742, but this still results in a sample where only 56 per cent of red galaxies are smooth and 56 per cent of smooth galaxies are red. Use of the NUV gives some improvement over purely optical bands, particularly for late-types, but still results in low purity/completeness for early-types. No significant improvement is found by adding NIR bands. With any two bands, including NUV, a sample of early-types with greater than two-thirds purity cannot be constructed. In conclusion, advances in quantitative galaxy morphologies have made colour–morphology proxy selections largely unnecessary going forward; where such assumptions are still required, we recommend studies carefully consider the implications of sample incompleteness/impurity.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Chiral-selective etching effects on carbon nanotube growth at edge carbon atoms

We report that chemical vapor deposition (CVD) utilizing metal cluster nanoparticle catalysts is commonly used to synthesize carbon nanotubes (CNT), with oxygen-containing species such as water or alcohol included in the feedstock for enhanced yield. However, the etching effect of these additives on the growth mechanism has rarely been investigated, despite evidence suggesting that etching potentially affects the chirality distribution of product CNTs. We used quantum chemical methods to study how water-based etchant radicals (OH and H) may enhance the chiral selectivity during CVD growth using CNT cap models. Chemical reactivities of the caps with the etchant radicals were evaluated using density functional theory (DFT). It was found that the reactivities on the cap edges correlate with the chirality of the caps. Finally, these results suggest that proper selection of etchant species can provide opportunities for selective chirality control of the product CNTs.

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

Controlling selectivities in CO 2 reduction through mechanistic understanding

Catalytic CO 2 conversion to energy carriers and intermediates is of utmost importance to energy and environmental goals. However, the lack of fundamental understanding of the reaction mechanism renders designing a selective catalyst inefficient. We performed operando FTIR/SSITKA experiments to understand the correlation between the kinetics of product formation and that of surface species conversion during CO 2 reduction over Pd/Al 2 O 3 catalysts. We found that the rate-determining step for CO formation is the conversion of adsorbed formate, while that for CH 4 formation is the hydrogenation of adsorbed carbonyl. The balance of the hydrogenation kinetics between adsorbed formates and carbonyls governs the selectivities to CH 4 and CO. As a result, we demonstrated how this knowledge can be used to design catalysts to achieve high selectivities to desired products.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Band-selective gap opening by a C 4 -symmetric order in a proximity-coupled heterostructure Sr 2 VO 3 FeAs

Significance Heterostructures of correlated electronic systems offer versatile platforms for various types of quantum phases and their transitions. A common wisdom states that the proximity coupling between constituent layers plays a secondary role, because it is much weaker than the intralayer interactions. In this work, we present a counterexample of the belief. Namely, the proximity coupling between localized spins and itinerant electrons stabilizes an exotic electronic state with band-selective gap opening whose observation is done in a correlated heterostructure Sr 2 VO 3 FeAs. Our finding highlights that the proximity coupling can be an effective knob for exotic phases in correlated heterostructures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

How Correlated is the FeSe / SrTiO 3 System?

Recent observation of ~10 times higher critical temperature in a FeSe monolayer compared with its bulk phase has drawn a great deal of attention because the electronic structure in the monolayer phase appears to be different than bulk FeSe. Using a combination of density functional theory and dynamical mean field theory, we find electronic correlations have important effects on the predicted atomic-scale geometry and the electronic structure of the monolayer FeSe on SrTiO 3 . The electronic correlations are dominantly controlled by the Se-Fe-Se angle either in the bulk phase or the monolayer phase. But the angle sensitivity increases and the orbital differentiation decreases in the monolayer phase compared to the bulk phase. The correlations are more dependent on Hund’s $J$ than Hubbard $U$. The observed orbital selective incoherence to coherence crossover with temperature confirms the Hund’s metallic nature of the monolayer FeSe. We also find electron doping by oxygen vacancies in SrTiO 3 increases the correlation strength, especially in the $d_{xy}$ orbital by reducing the Se-Fe-Se angle.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Cooperative Effects Associated with High Electrolyte Concentrations in Driving the Conversion of CO2 to C2H4 on Copper

Compared to a conventional electrolyte concentration of 1 M HCOOK, the use of a highly concentrated 7.1 M HCOOK electrolyte increases the Faradaic efficiency (FE) ratio of C2H4/CO from 2.2 +- 0.3 to 18.3 +- 4.8 at -1.08 V vs. reversible hydrogen electrode (RHE) on a Cu gas-diffusion electrode. Based on electrochemical analysis and ab initio molecular dynamics (AIMD) simulation, the identity and concentration of the cation and anion play more important roles in controlling the CO2R reaction pathway than the bulk CO2 solubility and the bulk pH of electrolytes. In situ attenuated reflectance surface enhanced infrared absorption spectroscopy (ATR-SEIRAS) suggests that, unlike 1 M HCOOK, the *CO-bridge-binding mode on Cu is dominant in 7.1 M HCOOK electrolyte, which potentially results in less CO release and higher yield of C2H4. This study demonstrates that although we can tailor the electrolyte composition to shift product selectivity, the factors that control the product selectivity are numerous and cannot be distilled down into one correlated property-reactivity relationship.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1990

The two-point correlation function for groups of galaxies in the Center for Astrophysics redshift survey

The large-scale distribution of groups of galaxies selected from complete slices of the CfA redshift survey extension is examined. The survey is used to reexamine the contribution of group members to the galaxy correlation function. The relationship between the correlation function for groups and those calculated for rich clusters is discussed, and the results for groups are examined as an extension of the relation between correlation function amplitude and richness. The group correlation function indicates that groups and individual galaxies are equivalent tracers of the large-scale matter distribution. The distribution of group centers is equivalent to random sampling of the galaxy distribution. The amplitude of the correlation function for groups is consistent with an extrapolation of the amplitude-richness relation for clusters. The amplitude scaled by the mean intersystem separation is also consistent with results for richer clusters.

Ramella, Massimo↗
DOE OSTI2023

Atomic Layer Deposition for Spatial Control of Redox Reaction Selectivity

Photocatalytic water splitting holds great potential in the pursuit of the U.S. Department of Energy's Hydrogen Shot initiative to bring the cost of H2 to $1/kg by 2031. A key challenge in the development of photocatalysts is increasing their overall solar-to-hydrogen efficiency by enhancing charge separation yields and redox selectivity. In this work, we use area selective ALD of oxide films to develop tunable interphase layers for selective oxidation and reduction reactions on a single substrate. This presentation details initial synthesis and characterization of Pt- and Au-based planar thin film electrodes in which Au regions were deactivated towards ALD growth through self-assembled thiol monolayers. The suppression of TiO2 ALD selectivity of thiols was assessed through ellipsometry, X-ray photoelectron spectroscopy (XPS), and cyclic voltammetry. A patterned planar sample comprised of interdigitated arrays of Au and Pt, used as a surrogate for a photocatalyst particle containing two different co-catalysts, was exposed to ALD growth and removal of the inhibitor species. Scanning electrochemical microscopy (SECM) was used then to probe the local activity of different regions of the patterned surface towards the hydrogen evolution reaction (HER) and iron oxidation and correlated with the ionic and e- blocking effects of the area selective ALD coating. We will also detail the application of these findings to the ongoing development of 3D, particle-based photocatalysts.

atomic layer deposition↗