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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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

A Computational Study of RNA Tetraloop Thermodynamics, Including Misfolded States

An important characteristic of RNA folding is the adoption of alternative configurations of similar stability, often referred to as misfolded configurations. These configurations are considered to compete with correctly folded configurations, although their rigorous thermodynamic and structural characterization remains elusive. Tetraloop motifs found in large ribozymes are ideal systems for an atomistically detailed computational quantification of folding free energy landscapes and the structural characterization of their constituent free energy basins, including nonnative states. In this work, we studied a group of closely related 10-mer tetraloops using a combined parallel tempering and metadynamics technique that allows a reliable sampling of the free energy landscapes, requiring only knowledge that the stem folds into a canonical A-RNA configuration. Here we isolated and analyzed unfolded, folded, and misfolded populations that correspond to different free energy basins. We identified a distinct misfolded state that has a stability very close to that of the correctly folded state. This misfolded state contains a predominant population that shares the same structural features across all tetraloops studied here and lacks the noncanonical A-G base pair in its loop portion. Further analysis performed with biased trajectories showed that although this competitive misfolded state is not an essential intermediate, it is visited in most of the transitions from unfolded to correctly folded states. Moreover, the tetraloops can transition from this misfolded state to the correctly folded state without requiring extensive unfolding.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

The gut mycobiota of rural and urban individuals is shaped by geography

Understanding the structure and drivers of gut microbiota remains a major ecological endeavour. Recent studies have shown that several factors including diet, lifestyle and geography may substantially shape the human gut microbiota. However, most of these studies have focused on the more abundant bacterial component and comparatively less is known regarding fungi in the human gut. This knowledge deficit is especially true for rural and urban African populations. Therefore, we assessed the structure and drivers of rural and urban gut mycobiota. Results Our participants (n=100) were balanced by geography and sex. The mycobiota of these geographically separated cohorts was characterized using amplicon analysis of the Internal Transcribed Spacer (ITS) gene. We further assessed biomarker species specific to rural and urban cohorts. In addition to phyla which have been shown to be ubiquitous constituents of gut microbiota, Pichia were key constituents of the mycobiota. We found that several factors including geographic location and lifestyle factors such as the smoking status were major drivers of gut mycobiota. Linear discriminant and the linear discriminant analysis effect size analysis revealed several distinct urban and rural biomarkers. Conclusions Together, our analysis reveals distinct community structure in urban and rural South African individuals. Geography and lifestyle related factors were shown to be key drivers of rural and urban gut microbiota.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Structure of beta-decaying states in the deformed, neutron-rich nucleus 104 Nb

Excited structures in 104 Mo were populated by β decays of the ground and isomeric states in the neutron-rich nucleus 104 Nb. The beams were produced by the CARIBU facility at Argonne National Laboratory, re-accelerated by the ATLAS accelerator and implanted on a moving-tape system in the middle of the GAMMASPHERE array. Separate decay schemes for the two β-decaying states in 104 Nb were constructed for the first time. The structure of the isomers are discussed in the framework of the deformed Nilsson model and systematics of known quasiparticle structures in neighboring nuclei.

Nilsson model↗
DOE OSTI2024

Structure of the high-spin, β-decaying state in the neutron-rich nucleus 146 La

Excited structures in 146 Ce were populated in β decay of the high-spin state in the neutronrich nucleus 146 La. The beam was produced by the Californium Rare Isotope Breeder Upgrade (CARIBU) facility at Argonne National Laboratory, re-accelerated by the ATLAS accelerator and implanted on a moving-tape system in the middle of the GAMMASPHERE array. The decay scheme of the high-spin, β-decaying state in 146 La was revised with respect to previous studies and evaluated nuclear data. The structure of 146 La is discussed in the framework of the deformed Nilsson model and systematics of known quasiparticle structures in the region.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Structure of the high-spin, 𝛽-decaying state in the neutron-rich nucleus 146 La

Excited structures in 146 Ce were populated in 𝛽 decay of the high-spin state in the neutron-rich nucleus 146 La. The beam was produced by the Californium Rare Isotope Breeder Upgrade (CARIBU) facility at Argonne National Laboratory, reaccelerated by the ATLAS accelerator, and implanted on a moving-tape system in the middle of the GAMMASPHERE array. The decay scheme of the high-spin, 𝛽-decaying state in 146 La was revised with respect to previous studies and evaluated nuclear data. Here, the structure of 146 La is discussed in the framework of the deformed Nilsson model and systematics of known quasiparticle structures in the region.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1992

Intermodulation in the oscillatory magnetoresistance of a two-dimensional electron gas

The oscillatory magnetoresistance wave form of a 2-D electron gas shows multiple structures when two subbands are populated. In addition to high-field oscillations at a frequency equal to the sum of the two frequencies corresponding to the concentrations of the subbands, and to a superposition at intermediate fields, we observed oscillations at the difference frequency at low fields and higher temperatures. The field range at which the frequency difference is observed increases with increasing temperature. The crossover from superposition to frequency difference is accompanied by a beat. Similar beats, whose field location shows identical temperature dependence, can be observed in data obtained by other groups on different structures. The various components of the wave form can be attributed to different phase relations between the diagonal and off-diagonal elements of the conductivity tensor. It is shown how the intermodulation term, when inserted into the extended oscillatory equation, can give rise to all three structures.

Schacham, S. E.↗
NASA NTRS1992

Intermodulation in the oscillatory magnetoresistance of a two-dimensional electron gas

The oscillatory magnetoresistance wave form of a 2-D electron gas shows multiple structures when two subbands are populated. In addition to high-field oscillations at a frequency equal to the sum of the two frequencies corresponding to the concentrations of the subbands, and to a superposition at intermediate fields, we observed oscillations at the difference frequency at low fields and higher temperatures. The field range at which the frequency difference is observed increases with increasing temperature. The crossover from superposition to frequency difference is accompanied by a beat. Similar beats, whose field location shows identical temperature dependence, can be observed in data obtained by other groups on different structures. The various components of the wave form can be attributed to different phase relations between the diagonal and off-diagonal elements of the conductivity tensor. It is shown how the intermodulation term, when inserted into the extended oscillatory equation, can give rise to all three structures.

Schacham, S. E.↗
NASA NTRS2019

Evaluating Precipitation Features and Rainfall Characteristics in a Multi-scale Modeling Framework

Cloud and precipitation systems over the tropics and subtropics are simulated with a multi-scale modeling framework (MMF) and compared against the TRMM radar precipitation features (RPFs) product. A methodology, in close analogy to the TRMM RPFs, is developed to analyze simulated cloud precipitating structures from the embedded two-dimensional cloud-resolving models (CRMs) within an MMF. Despite the two-dimensionality of the CRMs, the simulated RPFs population distribution, and horizontal and vertical structure are in good agreement with TRMM observations. However, some deficits are also found in the model simulations. The model tends to overestimate mean convective precipitation rates for RPFs with a size less than 100 km, contributing to the excessive precipitation biases in the warm pool and western Pacific, western and northern India Ocean, and eastern Pacific commonly found in most MMFs. For large features with a size greater than 150 km, both convective and stratiform rain rates are underestimated. The distribution of maximum radar echo top heights as a function of RPF size is well simulated except the model tends to underestimate the occurrence frequency of maximum heights greater than 15 km. The maximum echo top heights for convective cells embedded within large RPFs with a size greater than 150 km are also underestimated. The cyclic lateral boundary with a limited model domain generates artificial occurrences for RPFs with a size close to the model domain size, producing a significant contribution to the total rainfall due to their sizes. This cyclic lateral boundary effect can be easily identified and quantified in both probability and cumulative distribution functions of RPFs. The geophysical distribution of the population of the largest RPFs in the control experiment shows they are mainly located in the Subtropics but also partially contribute to the common MMF biases of excessive precipitation in the Tropics. Sensitivity experiments using CRMs with different domain sizes and different grid spacings show larger domains (higher resolution) tend to shift the RPFs distribution to large (small) sizes. The cyclic lateral boundary biases increase as CRM domain size decreases. The impacts of model horizontal and vertical resolution on simulated convective systems are also investigated.

Chern, Jiun-Dar↗
DOE OSTI2026

Structure of high-lying excited states in 47 Ca with ℓ ≥ 3 populated in fast-beam 𝛾-ray-tagged one-neutron pickup reactions

Located just one neutron removed from doubly magic, stable 48 Ca, the adjacent isotope 47 Ca has been studied extensively with neutron-removing transfer reactions and interpreted within a shell-model picture. Neutron-adding transfer reactions onto the stable 46 Ca, however, have not been performed in nearly 60 years and never with the aid of high-resolution 𝛾-ray spectroscopy. Here, we report on the 12 C⁡( 46 , Ca 47 Ca+𝛾)⁢𝑋 one-neutron pickup reaction from 12 C onto 46 Ca at more than 50 MeV/nucleon, a regime of orbital angular momentum mismatch that selectively populates 47 Ca final states based on ℓ ≥ 3 neutron configurations. Newly observed excited states and 𝛾-ray transitions are discussed in comparison to 𝑓⁡𝑝 shell-model calculations in a variety of configuration spaces. Furthermore, it is shown that the nature of the observed spectrum of final states can be well interpreted, albeit with a significant fragmentation of the 𝜈⁢0⁢𝑓 5/2 strength observed in the measurement that is not borne out in the structure calculations.

39 ≤ A ≤ 58↗
DOE OSTI2024

SDSS-IV MaNGA: stellar rotational support in disc galaxies versus central surface density and stellar population age

ABSTRACT We investigate how the stellar rotational support changes as a function of spatially resolved stellar population age ($D_n4000$) and relative central stellar surface density ($\Delta \Sigma _1$) for MaNGA isolated/central disc galaxies. We find that the galaxy rotational support indicator $\lambda _{R_\mathrm{e}}$ varies smoothly as a function of $\Delta \Sigma _1$ and $D_n4000$. $D_n4000$ versus $\Delta \Sigma _1$ follows a ‘J-shape’, with $\lambda _{R_\mathrm{e}}$ contributing to the scatters. In this ‘J-shaped’ pattern rotational support increases with central $D_n4000$ when $\Delta \Sigma _1$ is low but decreases with $\Delta \Sigma _1$ when $\Delta \Sigma _1$ is high. Restricting attention to low-$\Delta \Sigma _1$ (i.e. large-radius) galaxies, we suggest that the trend of increasing rotational support with $D_n4000$ for these objects is produced by a mix of two different processes, a primary trend characterized by growth in $\lambda _{R_\mathrm{e}}$ along with mass through gas accretion, on top of which disturbance episodes are overlaid, which reduce rotational support and trigger increased star formation. An additional finding is that star-forming galaxies with low $\Delta \Sigma _1$ have relatively larger radii than galaxies with higher $\Delta \Sigma _1$ at fixed stellar mass. Assuming that these relative radii rankings are preserved while galaxies are star forming then implies clear evolutionary paths in central $D_n4000$ versus $\Delta \Sigma _1$. The paper closes with comments on the implications that these paths have for the evolution of pseudo-bulges versus classical bulges. The utility of using $\rm D_n4000$–$\Delta \Sigma _1$ to study $\lambda _{R_\mathrm{e}}$ reinforces the notion that galaxy kinematics correlate both with structure and with stellar-population state, and indicates the importance of a multidimensional description for understanding bulge and galaxy evolution.

Wang, Xiaohan (ORCID:0009000283121002)↗
DOE OSTI2024

Dissipative Dark Substructure: The Consequences of Atomic Dark Matter on Milky Way Analog Subhalos

Using cosmological hydrodynamical zoom-in simulations, we explore the properties of subhalos in Milky Way analogs that contain a subcomponent of atomic dark matter (ADM). ADM differs from cold dark matter (CDM) due to the presence of self-interactions that lead to energy dissipation, analogous to standard model baryons. This model can arise in dark sectors that are natural and theoretically motivated extensions to the standard model. The simulations used in this work were carried out using GIZMO and utilize the FIRE-2 galaxy formation physics in the standard model baryonic sector. For the parameter points we consider, the ADM gas cools efficiently, allowing it to collapse to the center of subhalos. This increases a subhalo's central density and affects its orbit, with more subhalos surviving small pericentric passages. The subset of subhalos that host satellite galaxies have cuspier density profiles and smaller stellar half-mass radii relative to CDM. The entire population of dwarf galaxies produced in the ADM simulations is more compact than those seen in CDM simulations, unable to reproduce the entire diversity of observed dwarf galaxy structures. Additionally, we also identify a population of highly compact subhalos that consist nearly entirely of ADM and form in the central region of the host, where they can leave distinctive imprints in the baryonic disk. This work presents the first detailed exploration of subhalo properties in a strongly dissipative dark matter scenario, providing intuition for how other regions of ADM parameter space, as well as other dark sector models, would impact galactic-scale observables.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Unraveling Electronic Trends in O* and OH* Surface Adsorption in the MO 2 Transition-Metal Oxide Series

Understanding the bond strength of O* and OH* intermediates to metal-oxide surfaces is key to predicting the catalytic activity in oxygen-based electrochemistry. Here, we uncover highly non-linear trends in O* and OH* adsorption energies across the 3d, 4d, and 5d series of MO 2 transition-metal (TM) oxide surfaces computed within Hubbard- U corrected density functional theory (DFT + U ). Investigating the electronic structure with crystal orbital Hamiltonian populations (COHP) of the relevant metal–oxygen bonds reveals that the spin-dependent coupling strength between metal-d and oxygen-2p atomic orbitals together with the extent of filling of bonding and anti-bonding orbitals are the primary contributors to the adsorption energy. Importantly, we show that the integrated COHP obtained purely from bulk calculations is a highly accurate descriptor for surface adsorption energetics that captures trends across the group 5–12 TM oxide series within 0.19–0.36 eV. Our results suggest a pathway to prediction of adsorption energies for an arbitrary metal–ligand catalyst system.

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

Glutamine-rich regions of the disordered CREB transactivation domain mediate dynamic intra- and intermolecular interactions

The cyclic AMP response element (CRE) binding protein (CREB) is a transcription factor that contains a 280-residue N-terminal transactivation domain and a basic leucine zipper that mediates interaction with DNA. The transactivation domain comprises three subdomains, the glutamine-rich domains Q1 and Q2 and the kinase inducible activation domain (KID). NMR chemical shifts show that the isolated subdomains are intrinsically disordered but have a propensity to populate local elements of secondary structure. The Q1 and Q2 domains exhibit a propensity for formation of short β-hairpin motifs that function as binding sites for glutamine-rich sequences. These motifs mediate intramolecular interactions between the CREB Q1 and Q2 domains as well as intermolecular interactions with the glutamine-rich Q1 domain of the TATA-box binding protein associated factor 4 (TAF4) subunit of transcription factor IID (TFIID). Using small-angle X-ray scattering, NMR, and single-molecule Förster resonance energy transfer, we show that the Q1, Q2, and KID regions remain dynamically disordered in a full-length CREB transactivation domain (CREB TAD ) construct. The CREB TAD polypeptide chain is largely extended although some compaction is evident in the KID and Q2 domains. Paramagnetic relaxation enhancement reveals transient long-range contacts both within and between the Q1 and Q2 domains while the intervening KID domain is largely devoid of intramolecular interactions. Phosphorylation results in expansion of the KID domain, presumably making it more accessible for binding the CBP/p300 transcriptional coactivators. In conclusion, our study reveals the complex nature of the interactions within the intrinsically disordered transactivation domain of CREB and provides molecular-level insights into dynamic and transient interactions mediated by the glutamine-rich domains.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

High-significance detection of correlation between the unresolved gamma-ray background and the large-scale cosmic structure

Our understanding of the γ-ray sky has improved dramatically in the past decade, however, the unresolved γ-ray background (UGRB) still has a potential wealth of information about the faintest γ-ray sources pervading the Universe. Statistical cross-correlations with tracers of cosmic structure can indirectly identify the populations that most characterize the γ-ray background. In this study, we analyze the angular correlation between the γ-ray background and the matter distribution in the Universe as traced by gravitational lensing, leveraging more than a decade of observations from the Fermi-Large Area Telescope (LAT) and 3 years of data from the Dark Energy Survey (DES). We detect a correlation at signal-to-noise ratio of 8.9. Most of the statistical significance comes from large scales, demonstrating, for the first time, that a substantial portion of the UGRB aligns with the mass clustering of the Universe as traced by weak lensing. Blazars provide a plausible explanation for this signal, especially if those contributing to the correlation reside in halos of large mass (∼ 10 14 M ⊙ ) and account for approximately 30–40% of the UGRB above 10 GeV. Additionally, we observe a preference for a curved γ-ray energy spectrum, with a log-parabolic shape being favored over a power-law. We also discuss the possibility of modifications to the blazar model and the inclusion of additional γ-ray sources, such as star-forming galaxies, misalinged active galactic nuclei, or particle dark matter.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Salinization and sedimentation drive contrasting assembly mechanisms of planktonic and sediment‐bound bacterial communities in agricultural streams

Abstract Agriculture is the most dominant land use globally and is projected to increase in the future to support a growing human population but also threatens ecosystem structure and services. Bacteria mediate numerous biogeochemical pathways within ecosystems. Therefore, identifying linkages between stressors associated with agricultural land use and responses of bacterial diversity is an important step in understanding and improving resource management. Here, we use the Mississippi Alluvial Plain (MAP) ecoregion, a highly modified agroecosystem, as a case study to better understand agriculturally associated drivers of stream bacterial diversity and assembly mechanisms. In the MAP, we found that planktonic bacterial communities were strongly influenced by salinity. Tolerant taxa increased with increasing ion concentrations, likely driving homogenous selection which accounted for ~90% of assembly processes. Sediment bacterial phylogenetic diversity increased with increasing agricultural land use and was influenced by sediment particle size, with assembly mechanisms shifting from homogenous to variable selection as differences in median particle size increased. Within individual streams, sediment heterogeneity was correlated with bacterial diversity and a subsidy‐stress relationship along the particle size gradient was observed. Planktonic and sediment communities within the same stream also diverged as sediment particle size decreased. Nutrients including carbon, nitrogen, and phosphorus, which tend to be elevated in agroecosystems, were also associated with detectable shifts in bacterial community structure. Collectively, our results establish that two understudied variables, salinity and sediment texture, are the primary drivers of bacterial diversity within the studied agroecosystem, whereas nutrients are secondary drivers. Although numerous macrobiological communities respond negatively, we observed increasing bacterial diversity in response to agricultural stressors including salinization and sedimentation. Elevated taxonomic and phylogenetic bacterial diversity likely increases the probability of detecting community responses to stressors. Thus, bacteria community responses may be more reliable for establishing water quality goals within highly modified agroecosystems that have experienced shifting baselines.

DeVilbiss, Stephen E.↗
DOE OSTI2020

EBSD seed LDRD project: Does Corona Virus – 2019 (COVID-19) and Seasonal Flu have similar meteorology and air quality controls driving their spread?

Seasonal influenza and Influenza like Illnesses (ILI) pose a serious public health risk and in turn affect the economy. Various factors affect ILI cases and mortality, including the pathogen and its interaction with the host, as well as environmental and socioeconomic factors such as meteorology, household structure, air pollution, urbanization, and population. Despite the growing number of studies on influenza and ILI, challenges remain in forecasting the timing of seasonal onset, outbreak patterns, and key factors affecting transmission. In particular, the impacts of meteorology and air quality on ILI have been challenging to understand, with linear regression studies focused on different geographic regions producing contradictory results. For example, influenza seasonality has been associated with cold-dry conditions in temperate mid-latitudes, but with humid-rainy conditions in tropical climates. These apparently contradictory results imply that the relationships between influenza cases and atmospheric variables may be too complex to be captured by linear regression models. In this seed project, we analyze meteorology and air quality variables from numerical models to determine which atmospheric variables are most helpful in predicting weekly changes in recorded flu cases. In contrast to most previous studies that relied on linear regression analysis to predict the timing of the flu onset or peak, we employ a robust machine learning algorithm to evaluate the contribution of atmospheric variables to weekly changes in recorded ILI cases. These results may also be relevant to the spread of other respiratory illnesses such as Corona Virus Disease – 2019 (COVID-19).

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

PBjam: A Python Package for Automating Asteroseismology of Solar-like Oscillators

Asteroseismology is an exceptional tool for studying stars using the properties of observed modes of oscillation. So far the process of performing an asteroseismic analysis of a star has remained somewhat esoteric and inaccessible to nonexperts. In this software paper we describe PBjam, an open-source Python package for analyzing the frequency spectra of solar-like oscillators in a simple but principled and automated way. The aim of PBjam is to provide a set of easy-to-use tools to extract information about the radial and quadropole oscillations in stars that oscillate like the Sun, which may then be used to infer bulk properties such as stellar mass, radius, age, or even structure. Asteroseismology and its data analysis methods are becoming increasingly important as space-based photometric observatories are producing a wealth of new data, allowing asteroseismology to be applied in a wide range of contexts such as exoplanet, stellar structure and evolution, and Galactic population studies.

79 ASTRONOMY AND ASTROPHYSICS↗