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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 361 records · Page 20
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Pervasive alterations to snow-dominated ecosystem functions under climate change

Climate change projections consistently demonstrate that warming temperatures and dwindling seasonal snowpack will elicit cascading effects on ecosystem function and water resource availability. Despite this consensus, little is known about potential changes in the variability of ecohydrological conditions, which is also required to inform climate change adaptation and mitigation strategies. Considering potential changes in ecohydrological variability is critical to evaluating the emergence of trends, assessing the likelihood of extreme events such as floods and droughts, and identifying when tipping points may be reached that fundamentally alter ecohydrological function. Using a single-model Large Ensemble with sophisticated terrestrial ecosystem representation, we characterize projected changes in the mean state and variability of ecohydrological processes in historically snow-dominated regions of the Northern Hemisphere. Widespread snowpack reductions, earlier snowmelt timing, longer growing seasons, drier soils, and increased fire risk are projected for this century under a high-emissions scenario. In addition to these changes in the mean state, increased variability in winter snowmelt will increase growing-season water deficits and increase the stochasticity of runoff. Thus, with warming, declining snowpack loses its dependable buffering capacity so that runoff quantity and timing more closely reflect the episodic characteristics of precipitation. This results in a declining predictability of annual runoff from maximum snow water equivalent, which has critical implications for ecosystem stress and water resource management. So our results suggest that there is a strong likelihood of pervasive alterations to ecohydrological function that may be expected with climate change.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

From antenna to reaction center: Pathways of ultrafast energy and charge transfer in photosystem II

The photosystem II core complex (PSII-CC) is the smallest subunit of the oxygenic photosynthetic apparatus that contains core antennas and a reaction center, which together allow for rapid energy transfer and charge separation, ultimately leading to efficient solar energy conversion. However, there is a lack of consensus on the interplay between the energy transfer and charge separation dynamics of the core complex. Here, we report the application of two-dimensional electronic-vibrational (2DEV) spectroscopy to the spinach PSII-CC at 77 K. The simultaneous temporal and spectral resolution afforded by 2DEV spectroscopy facilitates the separation and direct assignment of coexisting dynamical processes. Our results show that the dominant dynamics of the PSII-CC are distinct in different excitation energy regions. By separating the excitation regions, we are able to distinguish the intraprotein dynamics and interprotein energy transfer. Additionally, with the improved resolution, we are able to identify the key pigments involved in the pathways, allowing for a direct connection between dynamical and structural information. Specifically, we show that C505 in CP43 and the peripheral chlorophyll Chlz D1 in the reaction center are most likely responsible for energy transfer from CP43 to the reaction center.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Quantum coherent energy transport in the Fenna–Matthews–Olson complex at low temperature

In the primary step of natural light harvesting, the solar photon energy is captured in a photoexcited electron–hole pair, or an exciton, in chlorophyll. Its conversion to chemical potential occurs in the special pair reaction center, which is reached by downhill ultrafast excited-state energy transport through a network of chromophores. Being inherently quantum, transport could in principle occur via a matter wave, with vast implications for efficiency. How long a matter wave remains coherent is determined by the intensity by which the exciton is disturbed by the noisy biological environment. The stronger this is, the stronger the electronic coupling between chromophores must be to overcome the fluctuations and phase shifts. The current consensus is that under physiological conditions, quantum coherence vanishes on the 10-fs time scale, rendering it irrelevant for the observed picosecond transfer. Yet, at low-enough temperature, quantum coherence should in principle be present. Here, we reveal the onset of longer-lived electronic coherence at extremely low temperatures of ∼20 K. Using two-dimensional electronic spectroscopy, we determine the exciton coherence times in the Fenna–Matthew–Olson complex over an extensive temperature range. At 20 K, coherence persists out to 200 fs (close to the antenna) and marginally up to 500 fs at the reaction center. It decays markedly faster with modest increases in temperature to become irrelevant above 150 K. At low temperature, the fragile electronic coherence can be separated from the robust vibrational coherence, using a rigorous theoretical analysis. We believe that by this generic principle, light harvesting becomes robust against otherwise fragile quantum effects.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Scattering evidence of positional charge correlations in polyelectrolyte complexes

Polyelectrolyte complexation plays an important role in materials science and biology. The internal structure of the resultant polyelectrolyte complex (PEC) phase dictates properties such as physical state, response to external stimuli, and dynamics. Small-angle scattering experiments with X-rays and neutrons have revealed structural similarities between PECs and semidilute solutions of neutral polymers, where the total scattering function exhibits an Ornstein–Zernike form. In spite of consensus among different theoretical predictions, the existence of positional correlations between polyanion and polycation charges has not been confirmed experimentally. Here, we present small-angle neutron scattering profiles where the polycation scattering length density is matched to that of the solvent to extract positional correlations among anionic monomers. The polyanion scattering functions exhibit a peak at the inverse polymer screening radius of Coulomb interactions, q* ≈ 0.2 Å –1 . This peak, attributed to Coulomb repulsions between the fragments of polyanions and their attractions to polycations, is even more pronounced in the calculated charge scattering function that quantifies positional correlations of all polymer charges within the PEC. Screening of electrostatic interactions by adding salt leads to the gradual disappearance of this correlation peak, and the scattering functions regain an Ornstein–Zernike form. Experimental scattering results are consistent with those calculated from the random phase approximation, a scaling analysis, and molecular simulations.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Respiration-driven methanotrophic growth of diverse marine methanogens

Anaerobic marine environments are the third largest producer of the greenhouse gas methane. The release to the atmosphere is prevented by anaerobic ‘methanotrophic archaea (ANME) dependent on a symbiotic association with sulfate-reducing bacteria or direct reduction of metal oxides. Metagenomic analyses of ANME are consistent with a reverse methanogenesis pathway, although no wild-type isolates have been available for validation and biochemical investigation. Herein is reported the characterization of methanotrophic growth for the diverse marine methanogens Methanosarcina acetivorans C2A and Methanococcoides orientis sp. nov. Growth was dependent on reduction of either ferrihydrite or humic acids revealing a respiratory mode of energy conservation. Acetate and/or formate were end products. In conclusion, reversal of the well-characterized methanogenic pathways is remarkably like the consensus pathways for uncultured ANME based on extensive metagenomic analyses.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Spectroscopic evidence of spin-state excitation in d-electron correlated semiconductor FeSb 2

Iron antimonide (FeSb 2 ) has been investigated for decades due to its puzzling electronic properties. It undergoes the temperature-controlled transition from an insulator to an ill-defined metal, with a cross-over from diamagnetism to paramagnetism. Extensive efforts have been made to uncover the underlying mechanism, but a consensus has yet to be reached. While macroscopic transport and magnetic measurements can be explained by different theoretical proposals, the essential spectroscopic evidence required to distinguish the physical origin is missing. In this paper, through the use of X-ray absorption spectroscopy and atomic multiplet simulations, we have observed the mixed spin states of 3d 6 configuration in FeSb 2 . Furthermore, we reveal that the enhancement of the conductivity, whether induced by temperature or doping, is characterized by populating the high-spin state from the low-spin state. Our work constitutes vital spectroscopic evidence that the electrical/magnetical transition in FeSb 2 is directly associated with the spin-state excitation.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Architecture of Pseudomonas aeruginosa glutamyl-tRNA synthetase defines a subfamily of dimeric class Ib aminoacyl-tRNA synthetases

The aminoacyl-tRNA synthetases (AaRSs) are an ancient family of structurally diverse enzymes that are divided into two major classes. The functionalities of most AaRSs are inextricably linked to their oligomeric states. While GluRSs were previously classified as monomers, the current investigation reveals that the form expressed in Pseudomonas aeruginosa is a rotationally pseudosymmetrical homodimer featuring intersubunit tRNA binding sites. Both subunits display a highly bent, "pipe strap" conformation, with the anticodon binding domain directed toward the active site. The tRNA binding sites are similar in shape to those of the monomeric GluRSs, but are formed through an approximately 180-degree rotation of the anticodon binding domains and dimerization via the anticodon and D-arm binding domains. As a result, each anticodon binding domain is poised to recognize the anticodon loop of a tRNA bound to the adjacent protomer. Additionally, the anticodon binding domain has an α-helical C-terminal extension containing a conserved lysine-rich consensus motif positioned near the predicted location of the acceptor arm, suggesting dual functions in tRNA recognition. The unique architecture of PaGluRS broadens the structural diversity of the GluRS family, and member synthetases of all bacterial AaRS subclasses have now been identified that exhibit oligomerization.

Fenwick, Michael K↗
DOE OSTI2021

Discovery of an ultraspecific triuret hydrolase (TrtA) establishes the triuret biodegradation pathway

Triuret (carbonyldiurea) is an impurity found in industrial urea fertilizer (<0.1% w/w) that is applied, worldwide, around 300 million pounds each year on agricultural lands. In addition to anthropogenic sources, endogenous triuret has been identified in amoeba and human urine, the latter being diagnostic for hypokalemia. The present study is the first to describe the metabolic breakdown of triuret, which funnels into biuret metabolism. We identified the gene responsible for triuret decomposition ( trtA ) in bacterial genomes, clustered with biuH , which encodes biuret hydrolase and has close protein sequence homology. TrtA is a member of the isochorismatase-like hydrolase (IHL) protein family, similarly to BiuH, and has a catalytic efficiency (k cat/ K M ) of 6 x 10 5 M –1 s –1 , a K M for triuret of 20 μM, and exquisite substrate specificity. Indeed, TrtA has four orders of magnitude less activity with biuret. Crystal structures of TrtA in apo and holo form were solved and compared with the BiuH structure. The high substrate selectivity was found to be conveyed by second shell residues around each active site. Mutagenesis of residues conserved in TrtA to the alternate consensus found in BiuHs revealed residues critical to triuret hydrolase activity but no single mutant evolved more biuret activity, and likely a combination of mutations is required to interconvert between TrtA, BiuH functions. TrtA-mediated triuret metabolism is relatively rare in recorded genomes (1–2%), but is largely found in plant-associated, nodulating, and endophytic bacteria. This study suggests functions for triuret hydrolase in certain eukaryotic intermediary processes and prokaryotic intermediary or biodegradative metabolism.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Drying of Spent Nuclear Fuel: Considerations and Examples

A recently revised American Society for Testing and Materials consensus standard guide for drying of spent nuclear fuel (SNF) provides considerations and guidance for preparing SNF for its safe storage in a sealed dry storage system. The standard discusses (1) needs for drying, (2) techniques to dry, and (3) demonstration of adequate dryness. No specific approach is prescribed since the effective techniques and needs for drying depend on the specifics of the fuel and dry storage system. Here, this paper discusses these topics using examples for both Zr-alloy-clad commercial SNF and for aluminum-alloy-clad research reactor SNF. Residual water can include free water (liquid and/or vapor), physisorbed water bound to internal surfaces, and chemisorbed water incorporated into surface films, such as (oxy)hydroxides. The potential impacts of these residual waters are corrosion/oxidation, radiolytic breakdown into gaseous and/or reactive species, and canister pressurization. For commercial SNF, inadvertent free water, even up to large amounts (e.g., 10+ mol), is not predicted to cause adverse corrosion degradation, except possible fuel oxidation for breached SNF. For aluminum-clad SNF, the production of radiolytic hydrogen with contribution from the chemisorbed water in its hydrated oxides is a primary consideration. For both SNF systems, canister pressurization is predicted to be well within the canister design, and flammability would not pose a safety concern using an oxygen limit of 5 vol % criterion. (Flammability control can be achieved by limiting either hydrogen or oxygen, and an oxygen limit is expected to be easier to meet in the presence of radiolytic H 2 generation.) The two primary technologies for SNF drying, vacuum drying and forced-gas dehydration, are described herein, and drying tests and campaigns using these methods are cited. Dryness criteria and the methods used to detect and measure residual (free) water are also discussed.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Estimating mass-absorption cross-section of ambient black carbon aerosols: theoretical, empirical, and machine learning models

The mass-absorption cross-section of black carbon (MAC BC ) is an essential parameter to link the atmospheric concentration of black carbon (BC) with its radiative forcing. When a direct calculation of MAC BC based on observations of aerosol light absorption and BC mass concentration is impossible, we rely on modeling and simulations to estimate MAC BC , but currently, there is no consensus model that can be relied on for accurate predictions across all atmospheric environments when BC particles have different coating thicknesses. Here, we applied five MAC BC prediction models (including three light scattering theories, an empirical model based on observations of particle mass concentrations, and a machine learning model developed in our previous work) to aerosols from three Department of Energy (DOE) Atmospheric Radiation Measurement (ARM) field campaigns. While many studies have found that increasing the complexity of the models helps to constrain biases of the estimated MAC BC , our effort is to evaluate the models based on the criteria of simplicity and accuracy. We find that our machine learning model (support vector machine for regression, SVM) generally performs well across all DOE ARM field campaign data, while the accuracy of core-shell Mie theory depends on the bias correction algorithm applied to filter-based light absorption data. Generally, the empirical model for internally-mixed particles that we considered tends to over-predict MAC BC , while Mie theory for externally-mixed particles tends to under-predict MAC BC . An examination of the influence of coating material on BC cores suggests that the performance of our current SVM model is degraded when the BC is thickly-coated (e.g., it has undergone aging and mixing with other materials in the atmosphere).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Evolution of Superconducting-Transition Temperature with Superfluid Density and Conductivity in Pressurized Cuprate Superconductors

What factors fundamentally determine the value of superconducting transition temperature T c in high temperature superconductors has been the subject of intense debate. Following the establishment of an empirical law known as Homes' law, there is a growing consensus in the community that the T c value of the cuprate superconductors is closely linked to the superfluid density (ρ s ) of its ground state and the conductivity (σ) of its normal state. However, all the data supporting this empirical law (ρ s = AσT c ) have been obtained from the ambient-pressure superconductors. In this study, we present the first high-pressure results about the connection of the quantities of ρ s and σ with T c , through the studies on the Bi 1.74 Pb 0.38 Sr 1.88 CuO 6+δ and Bi 2 Sr 2 CaCu 2 O 8+δ , in which the value of their high-pressure resistivity (ρ = 1/σ) is achieved by adopting our newly established method, while the quantity of ρs is extracted using Homes' law. In conclusion, we highlight that the T c values are strongly linked to the joint response factors of magnetic field and electric field, i.e., ρ s and σ, respectively, implying that the physics determining T c is governed by the intrinsic electromagnetic fields of the system.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

The 2021 room-temperature superconductivity roadmap

Designing materials with advanced functionalities is the main focus of contemporary solid-state physics and chemistry. Research efforts worldwide are funneled into a few high-end goals, one of the oldest, and most fascinating of which is the search for an ambient temperature superconductor (A-SC). The reason is clear: superconductivity at ambient conditions implies being able to handle, measure and access a single, coherent, macroscopic quantum mechanical state without the limitations associated with cryogenics and pressurization. This would not only open exciting avenues for fundamental research, but also pave the road for a wide range of technological applications, affecting strategic areas such as energy conservation and climate change. In this roadmap we have collected contributions from many of the main actors working on superconductivity, and asked them to share their personal viewpoint on the field. The hope is that this article will serve not only as an instantaneous picture of the status of research, but also as a true roadmap defining the main long-term theoretical and experimental challenges that lie ahead. Interestingly, although the current research in superconductor design is dominated by conventional (phonon-mediated) superconductors, there seems to be a widespread consensus that achieving A-SC may require different pairing mechanisms.

"Toward hot superconductivity"↗
DOE OSTI2022

Tracking the nematicity in cuprate superconductors: a resistivity study under uniaxial pressure

Overshadowing the superconducting dome in hole-doped cuprates, the pseudogap state is still one of the mysteries that no consensus can be achieved. It has been suggested that the rotational symmetry is broken in this state and may result in a nematic phase transition, whose temperature seems to coincide with the onset temperature of the pseudogap state $T^{\,*}$ around optimal doping level, raising the question whether the pseudogap results from the establishment of the nematic order. Here we report results of resistivity measurements under uniaxial pressure on several hole-doped cuprates, where the normalized slope of the elastoresistivity ζ can be obtained as illustrated in iron-based superconductors. The temperature dependence of ζ along particular lattice axis exhibits kink feature at Tk and shows Curie–Weiss-like behavior above it, which may suggest a spontaneous nematic transition. While Tk seems to be the same as $T^{\,*}$ around the optimal doping and in the overdoped region, they become very different in underdoped La$_{2-x}$SrxCuO 4 . Our results suggest that the nematic order, if indeed existing, is an electronic phase within the pseudogap state.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Meta-uncertainty for particle image velocimetry

Uncertainty quantification for Particle Image Velocimetry (PIV) is critical for comparing experimentally measured flow fields with Computational Fluid Dynamics (CFD) results, and model design and validation. However, PIV features a complex measurement chain with coupled, non-linear error sources, and quantifying the uncertainty is challenging. Multiple assessments show that none of the current methods can reliably measure the actual uncertainty across a wide range of experiments, and estimates can vary. Because the current methods differ in assumptions regarding the measurement process and calculation procedures, it is not clear which method is best to use for an experiment where the error distribution is unknown. To address this issue, we propose a method to estimate an uncertainty method's sensitivity and reliability, termed the Meta-Uncertainty. The novel approach is automated, local, and instantaneous, and based on perturbation of the recorded particle images. We developed an image perturbation scheme based on adding random unmatched particles to the interrogation window pair considering the signal-to-noise (SNR) of the correlation plane. Each uncertainty scheme's response to several trials of random particle addition is used to estimate a reliability metric, defined as the rate of change of the inter-quartile range (IQR) of the uncertainties with increasing levels of particle addition. We also propose applying the meta-uncertainty as a weighting metric to combine uncertainty estimates from individual schemes, based on ideas from the consensus forecasting literature. We use planar and stereo PIV measurements across a range of canonical flows to assess the performance of the uncertainty schemes. Further, a novel method is introduced to assess an uncertainty scheme's performance based on a quantile comparison of the error and uncertainty distributions, generalizing the current method of comparing the RMS of the two distributions. Here, the results show that the combined uncertainty method outperforms the individual methods, and this work establishes the meta-uncertainty as a useful reliability assessment tool for PIV uncertainty quantification.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

Anisotropic angular scattering models of elastic electron-neutral collisions for Monte Carlo plasma simulations

Many laboratory and industrial plasma applications require accurate modeling techniques to understand the interplay between microscopic and macroscopic processes. A prime example of this interplay is how particle and Monte Carlo (MC) simulation codes describe angular scattering of electrons following elastic scattering events. The forward peaked nature of high energy electron elastic scattering is relatively trivial to accurately describe in plasma simulations. However, for lower energy collisions, which produce near isotropic or backward peaked differential cross sections, there is not a strong consensus among the plasma modeling community on how to best describe these angular scattering trends. Here, in this study, we propose a systematic method to approximate the aforementioned non-trivial angular scattering behavior with a formula that can be readily implemented in particle-in-cell (PIC) and/or MC plasma simulation codes. The present approach is specifically applied to fusion relevant atomic hydrogen and helium, as well as for molecular hydrogen, and results are also applicable to the atomic isotopes and homonuclear molecular isotopologues of these species. Comparisons between the present angular distribution function and benchmark scattering data were used to validate the proposed models. In addition, two-term Boltzmann calculations and PIC direct simulation MC simulations revealed that the proposed angular distribution function is accurate, agreeing very well with benchmark convergent close-coupling scattering calculations, and electron transport measurements. These studies confirmed that the present angular distribution function model can be utilized without the need of renormalization to the momentum transfer cross section (as opposed to using the elastic scattering integrated cross section), which has been suggested by several studies in order to correct for deficient angular scattering models, and to agree with transport measurements. Hence, the present anisotropic angular scattering model can be utilized to accurately model the momentum transfer as well as the electron trajectories of elastic collisions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

The DESI DR1 peculiar velocity survey: growth rate measurements from the maximum likelihood fields method

We present the constraint on the growth rate of structure from the combination of DESI DR1 BGS sample, Fundamental Plane, and Tully-Fisher peculiar velocity catalogues using the maximum likelihood fields method. The combined catalogue contains 415,523 galaxy redshifts and 76,616 peculiar velocity measurements. To handle the large amount of data in the DESI DR1 peculiar velocity catalogue, we significantly improve the computational efficiency by rewriting the algorithm with JAX. After removing outliers and Tully-Fisher galaxies that are affected by systematics, we find fσ 8 = 0.483 -0.043 +0.080 (stat) ± 0.018(sys), consistent within 1σ with the power spectrum and correlation function analysis using the same dataset. Combining all three measurements with appropriate correlations, the consensus measurement is fσ 8 (z eff = 0.07) = 0.450±0.055, consistent with Planck +ΛCDM cosmology (fσ 8 = 0.449±0.008). Combining with the high redshift growth rate of structure measurements from DESI ShapeFit, the constraint on the growth index is γ = 0.58±0.11, consistent with GR.

cosmic flows↗
DOE OSTI2022

Uncertainty evaluation in reference material characterization by double isotope dilution inductively coupled plasma mass spectrometry (ID-ICP-MS)

Double isotope dilution inductively coupled plasma mass spectrometry (ID-ICP-MS) is one of the most important measurement methods in the establishment of measurement standards for inorganic analysis. However, there is still no good consensus on approaches for uncertainty evaluation in double ID-ICP-MS. Particularly, approaches to treating the instrumental isotopic fractionation (IIF) phenomenon and correlation between uncertainty sources are diverse and often unclear in the literature. Here, an approach for uncertainty evaluation in double ID-ICP-MS measurements is described. Using three certified reference materials (CRMs), it is shown that the IIF effects cancel out and should not be included in the uncertainty budget. Further, a consistent way of considering correlated sources of uncertainty to prevent double counting of uncertainties is described in detail along with an example of measuring the mass fraction of magnesium in an oyster powder CRM.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2020

Expert Elicitation on Wind Farm Control

Wind farm control is an active and growing field of research in which the control actions of individual turbines in a farm are coordinated, accounting for inter-turbine aerodynamic interaction, to improve the overall performance of the wind farm and to reduce costs. The primary objectives of wind farm control include increasing power production, reducing turbine loads, and providing electricity grid support services. Additional objectives include improving reliability or reducing external impacts to the environment and communities. In 2019, a European research project (FarmConners) was started with the main goal of providing an overview of the state-of-the-art in wind farm control, identifying consensus of research findings, data sets, and best practices, providing a summary of the main research challenges, and establishing a roadmap on how to address these challenges. Complementary to the FarmConners project, an IEA Wind Topical Expert Meeting (TEM) and two rounds of surveys among experts were performed. From these events we can clearly identify an interest in more public validation campaigns. Additionally, a deeper understanding of the mechanical loads and the uncertainties concerning the effectiveness of wind farm control are considered two major research gaps.

17 WIND ENERGY↗