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At least 1,135 records · Page 63
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Reduced Graphene Oxide Aerogels with Functionalization-Mediated Disordered Stacking for Sodium-Ion Batteries

Surface modified reduced graphene oxide (rGO) aerogels were synthesized using the hydrothermal method. Ethylene diamine (EDA) and α-cyclodextrin (CD) were used to functionalize the surface of the graphene oxide layers. The oxygen reduction and surface modification occurred in-situ during the hydrothermal self-assembly process. The chemical functionality and structure of the resulting ethylene diamine modified (rGO-EDA) and cyclodextrin modified (rGO-CD) aerogels as well as of the pristine unmodified rGO aerogel were studied using XPS, SEM, XRD, and SANS techniques. The overall surface composition showed a significant decrease in the oxygen content for all synthesized aerogels. The surface modified aerogels were characterized by a disordered stacking of the assembled rGO layers. The surface functionalities resulted in a broad distribution of the interlayer spacing and introduced structural heterogeneities. Such disordered structures can enable a better adsorption mechanism of the sodium ions. Coin cells based on the synthesized aerogels and sodium metal were assembled and tested at several charge and discharge rates. The correlation between the surface functionality of the rGO, the induced structural heterogeneities due to the disordered stacking, and the electrochemical performance of sodium-ion batteries were investigated. Operando XRD measurements were carried out during the battery cycling to investigate the adsorption or intercalation nature of the sodiation mechanism.

25 ENERGY STORAGE↗
DOE OSTI2024

Non-Thermal Solar Wind Electron Velocity Distribution Function

The quiet-time solar wind electrons feature non-thermal characteristics when viewed from the perspective of their velocity distribution functions. They typically have an appearance of being composed of a denser thermal “core” population plus a tenuous energetic “halo” population. At first, such a feature was empirically fitted with the kappa velocity space distribution function, but ever since the ground-breaking work by Tsallis, the space physics community has embraced the potential implication of the kappa distribution as reflecting the non-extensive nature of the space plasma. From the viewpoint of microscopic plasma theory, the formation of the non-thermal electron velocity distribution function can be interpreted in terms of the plasma being in a state of turbulent quasi-equilibrium. Such a finding brings forth the possible existence of a profound inter-relationship between the non-extensive statistical state and the turbulent quasi-equilibrium state. The present paper further develops the idea of solar wind electrons being in the turbulent equilibrium, but, unlike the previous model, which involves the electrostatic turbulence near the plasma oscillation frequency (i.e., Langmuir turbulence), the present paper considers the impact of transverse electromagnetic turbulence, particularly, the turbulence in the whistler-mode frequency range. It is found that the coupling of spontaneously emitted thermal fluctuations and the background turbulence leads to the formation of a non-thermal electron velocity distribution function of the type observed in the solar wind during quiet times. This demonstrates that the whistler-range turbulence represents an alternative mechanism for producing the kappa-like non-thermal distribution, especially close to the Sun and in the near-Earth space environment.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Structure and Function of the Zinc Binding Protein ZrgA from Vibrio cholerae

ATP binding cassette (ABC) transporters are the primary means by which bacteria acquire trace elements from the environment. They rely on solute binding proteins (SBPs) to bind the relevant substrate and deliver it to the integral membrane permease for ATP-powered import into the cytoplasm. SBPs of cluster A-I are known to facilitate the transport of essential metals zinc, manganese, and iron, and many have been characterized to date. A group of ABC transporter operons dubbed zinc-regulated genes (zrg) have recently been shown to transport zinc with putative SBPs (zrgA) bearing no homology to the classical cluster A-I family, and a recent crystal structure of a representative protein from Pseudomonas aeruginosa shows no structural similarity to classical SBPs. Thus, the ZrgA proteins appear to represent a newly discovered family of zinc SBPs widespread among Gram-negative bacteria, including human pathogens. Here, we have determined the crystal structure of ZrgA from Vibrio cholerae and characterized its zinc binding in vitro and function in vivo. We also assessed the role of a histidine-rich sequence that appears to be a hallmark of ZrgA proteins that is particularly long in V. cholerae ZrgA. The results show that the zrgA gene is critical to the function of the operon, consistent with a function as an SBP in this system. Further, the His-rich region is not essential to the function of ZrgA, but it does provide additional zinc binding sites in vitro. The structure and zinc binding data for ZrgA reveal interesting differences between it and its homologue from P. aeruginosa, illustrating diversity within this little-studied protein family.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Low-Cost and Portable Biosensor Based on Monitoring Impedance Changes in Aptamer-Functionalized Nanoporous Anodized Aluminum Oxide Membrane

We report a low-cost, portable biosensor composed of an aptamer-functionalized nanoporous anodic aluminum oxide (NAAO) membrane and a commercial microcontroller chip-based impedance reader suitable for electrochemical impedance spectroscopy (EIS)-based sensing. The biosensor consists of two chambers separated by an aptamer-functionalized NAAO membrane, and the impedance reader is utilized to monitor transmembrane impedance changes. The biosensor is utilized to detect amodiaquine molecules using an amodiaquine-binding aptamer (OR7)-functionalized membrane. The aptamer-functionalized membrane is exposed to different concentrations of amodiaquine molecules to characterize the sensitivity of the sensor response. The specificity of the sensor response is characterized by exposure to varying concentrations of chloroquine, which is similar in structure to amodiaquine but does not bind to the OR7 aptamer. A commercial potentiostat is also used to measure the sensor response for amodiaquine and chloroquine. The sensing response measured using both the portable impedance reader and the commercial potentiostat showed a similar dynamic response and detection threshold. The specific and sensitive sensing results for amodiaquine demonstrate the efficacy of the low-cost and portable biosensor.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

Function and Evolution of the Plant MES Family of Methylesterases

Land plant evolution has been marked by numerous genetic innovations, including novel catalytic reactions. Plants produce various carboxyl methyl esters using carboxylic acids as substrates, both of which are involved in diverse biological processes. The biosynthesis of methyl esters is catalyzed by SABATH methyltransferases, and understanding of this family has broadened in recent years. Meanwhile, the enzymes catalyzing demethylation—known as methylesterases (MESs)—have received less attention. Here, we present a comprehensive review of the plant MES family, focusing on known biochemical and biological functions, and evolution in the plant kingdom. Thirty-two MES genes have been biochemically characterized, with substrates including methyl esters of plant hormones and several other specialized metabolites. One characterized member demonstrates non-esterase activity, indicating functional diversity in this family. MES genes regulate biological processes, including biotic and abiotic defense, as well as germination and root development. While MES genes are absent in green algae, they are ubiquitous among the land plants analyzed. Extant MES genes belong to three groups of deep origin, implying ancient gene duplication and functional divergence. Two of these groups have yet to have any characterized members. Much remains to be uncovered about the enzymatic functions, biological roles, and evolution of the MES family.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Design of Zeolitic Imidazolate Framework-8-Functionalized Capacitive Micromachined Ultrasound Transducer Gravimetric Sensors for Gas and Hydrocarbon Vapor Detection

A capacitive micromachined ultrasound transducer (CMUT) was engineered and functionalized with zeolitic imidazolate framework-8 (ZIF-8) dispersed in a photoresist AZ1512HS (AZ) matrix to function as a gravimetric gas sensor. The sensor response was recorded in the presence of nitrogen, argon, carbon dioxide, and methane gases as well as water, acetylene, a propane/butane mixture, n-hexane, gasoline, and diesel vapors. The photoresist matrix alone was found to have a negligible response to all the gases and vapors, except for water vapor. No visible difference in sensor response was detected when switching from nitrogen to methane gas. However, a strong shift in the sensor resonance frequency was observed when exposed to higher hydrocarbons, ranging from 1 kHz for acetylene to 7.5 kHz for gasoline. Even longer-chain hydrocarbons, specifically kerosene and more so diesel, had a significantly reduced sensor frequency shift compared with gasoline. Sensors functionalized with a thin film of AZ+ZIF-8 demonstrated higher sensitivity in their response to a hydrocarbon molecular mass than without functionalization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

The QCD Adler Function and the Muon g − 2 Anomaly from Renormalons

We describe the Adler function in Quantum Chromodynamics using a transseries representation within a resurgent framework. The approach is based on a Borel-Ecalle resummation of the infrared renormalons combined with an effective running for the strong coupling. The new approach is flexible enough to give values in agreement with the current Adler function determinations. We then apply our finding to the muon’s anomalous magnetic moment studying the possibility of saturating, solely in terms of the vacuum polarization function, the current discrepancy between the best Standard Model value for the muon’s anomalous magnetic moment and the experimental value obtained by the most recent muon g−2 collaboration. The latter shows that the Adler function’s new representation can also be consistent with recent lattice determinations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

De Novo Design of a Highly Stable Ovoid TIM Barrel: Unlocking Pocket Shape towards Functional Design

The ability to finely control the structure of protein folds is an important prerequisite to functional protein design. The TIM barrel fold is an important target for these efforts as it is highly enriched for diverse functions in nature. Although a TIM barrel protein has been designed de novo, the ability to finely alter the curvature of the central beta barrel and the overall architecture of the fold remains elusive, limiting its utility for functional design. Here, we report the de novo design of a TIM barrel with ovoid (twofold) symmetry, drawing inspiration from natural beta and TIM barrels with ovoid curvature. We use an autoregressive backbone sampling strategy to implement our hypothesis for elongated barrel curvature, followed by an iterative enrichment sequence design protocol to obtain sequences which yield a high proportion of successfully folding designs. Designed sequences are highly stable and fold to the designed barrel curvature as determined by a 2.1 Å resolution crystal structure. The designs show robustness to drastic mutations, retaining high melting temperatures even when multiple charged residues are buried in the hydrophobic core or when the hydrophobic core is ablated to alanine. As a scaffold with a greater capacity for hosting diverse hydrogen bonding networks and installation of binding pockets or active sites, the ovoid TIM barrel represents a major step towards the de novo design of functional TIM barrels.

Chu, Alexander E.↗
DOE OSTI2020

PSF–NET: A Nonparametric Point-spread Function Model for Ground-based Optical Telescopes

Ground-based optical telescopes are seriously affected by atmospheric turbulence induced aberrations. Understanding properties of these aberrations is important both for instrument design and image restoration method development. Because the point-spread function can reflect performance of the whole optic system, it is appropriate to use the point-spread function to describe atmospheric turbulence induced aberrations. Assuming point-spread functions induced by the atmospheric turbulence with the same profile belong to the same manifold space, we propose a nonparametric point-spread function—PSF–NET. The PSF–NET has a cycle convolutional neural network structure and is a statistical representation of the manifold space of PSFs induced by the atmospheric turbulence with the same profile. Testing the PSF–NET with simulated and real observation data, we find that a well trained PSF–NET can restore any short exposure images blurred by atmospheric turbulence with the same profile. Besides, we further use the impulse response of the PSF–NET, which can be viewed as the statistical mean PSF, to analyze interpretation properties of the PSF–NET. We find that variations of statistical mean PSFs are caused by variations of the atmospheric turbulence profile: as the difference of the atmospheric turbulence profile increases, the difference between statistical mean PSFs also increases. The PSF–NET proposed in this paper provides a new way to analyze atmospheric turbulence induced aberrations, which would benefit the development of new observation methods for ground-based optical telescopes.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

The Initial Mass Function of Low-mass Stars and Brown Dwarfs in the W3 Complex

We have used archival infrared images obtained with the Wide Field Camera 3 on board the Hubble Space Telescope to constrain the initial mass function of low-mass stars and brown dwarfs in the W3 star-forming region. The images cover 438 arcmin{sup 2}, which encompasses the entire complex, and were taken in the filters F110W, F139M, and F160W. We have estimated extinctions for individual sources in these data from their colors and have dereddened their photometry accordingly. By comparing an area of the images that contains the richest concentration of previously identified W3 members to an area that has few members and is dominated by background stars, we have estimated the luminosity function for members of W3 with masses of 0.03–0.4 M {sub ⊙}. That luminosity function closely resembles data in typical nearby star-forming regions that have much smaller stellar populations than W3 ( ≲ 500 versus several thousand objects). Thus, we do not find evidence of significant variations in the initial mass function of low-mass stars and brown dwarfs with star-forming conditions, which is consistent with recent studies of other distant massive star-forming regions.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2020

Angular Correlation Function Estimators Accounting for Contamination from Probabilistic Distance Measurements

With the advent of surveys containing millions to billions of galaxies, it is imperative to develop analysis techniques that utilize the available statistical power. In galaxy clustering, even small sample contamination arising from distance uncertainties can lead to large artifacts, which the standard estimator for two-point correlation functions does not account for. We first introduce a formalism, termed decontamination, that corrects for sample contamination by utilizing the observed cross-correlations in the contaminated samples; this corrects any correlation function estimator for contamination. Using this formalism, we present a new estimator that uses the standard estimator to measure correlation functions in the contaminated samples but then corrects for contamination. We also introduce a weighted estimator that assigns each galaxy a weight in each redshift bin based on its probability of being in that bin. We demonstrate that these estimators effectively recover the true correlation functions and their covariance matrices. Our estimators can correct for sample contamination caused by misclassification between object types as well as photometric redshifts; they should be particularly helpful for studies of galaxy evolution and baryonic acoustic oscillations, where forward modeling the clustering signal using the contaminated redshift distribution is undesirable.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Milky Way Satellite Census. I. The Observational Selection Function for Milky Way Satellites in DES Y3 and Pan-STARRS DR1

We report the results of a systematic search for ultra-faint Milky Way satellite galaxies using data from the Dark Energy Survey (DES) and Pan-STARRS1 (PS1). Together, DES and PS1 provide multi-band photometry in optical/near-infrared wavelengths over ~80% of the sky. Our search for satellite galaxies targets ~25,000 deg$^2$ of the high-Galactic-latitude sky reaching a 10$\sigma$ point-source depth of $\gtrsim$ 22.5 mag in the $g$ and $r$ bands. While satellite galaxy searches have been performed independently on DES and PS1 before, this is the first time that a self-consistent search is performed across both data sets. We do not detect any new high-significance satellite galaxy candidates, while recovering the majority of satellites previously detected in surveys of comparable depth. We characterize the sensitivity of our search using a large set of simulated satellites injected into the survey data. We use these simulations to derive both analytic and machine-learning models that accurately predict the detectability of Milky Way satellites as a function of their distance, size, luminosity, and location on the sky. To demonstrate the utility of this observational selection function, we calculate the luminosity function of Milky Way satellite galaxies, assuming that the known population of satellite galaxies is representative of the underlying distribution. We provide access to our observational selection function to facilitate comparisons with cosmological models of galaxy formation and evolution.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

The Mira-Titan Universe. III. Emulation of the Halo Mass Function

We construct an emulator for the halo mass function over group and cluster mass scales for a range of cosmologies, including the effects of dynamical dark energy and massive neutrinos. The emulator is based on the recently completed Mira-Titan Universe suite of cosmological N-body simulations. The main set of simulations spans 111 cosmological models with 2.1 Gpc boxes. We extract halo catalogs in the redshift range z = [0.0, 2.0] and for masses M-200c >= 10(13)M(circle dot)/h. The emulator covers an eight-dimensional hypercube spanned by {Omega(m)h(2), Omega(b)h(2), Omega(nu)h(2), sigma(8), h, n(s), w(0), w(a)}; spatial flatness is assumed. We obtain smooth halo mass functions by fitting piecewise second-order polynomials to the halo catalogs and employ Gaussian process regression to construct the emulator while keeping track of the statistical noise in the input halo catalogs and uncertainties in the regression process. For redshifts z less than or similar to 1, the typical emulator precision is better than 2% for 10(13)-10(14)M(circle dot)/h and <10<^> M similar or equal to 101(circle dot)(54)/h. For comparison, fitting functions using the traditional universal form for the halo mass function can be biased at up to 30% at M similar or equal to 10(144)M(circle dot)/h for z = 0. Our emulator is publicly available at https://github.com/SebastianBocquet/MiraTitanHMFemulator.

cosmology: theory↗
DOE OSTI2022

Conditional H I Mass Functions and the H I -to-halo Mass Relation in the Local Universe

We present a new H I mass estimator that relates log 10 (M HI /M * ) to a linear combination of four galaxy properties: stellar surface mass density, color index u - r, stellar mass, and concentration index, with the scatter of individual galaxies around the mean H I mass modeled with a Gaussian distribution function. We calibrate the estimator using the xGASS sample, including both H I detection and nondetection, and constrain the model parameters through Bayesian inferences. Tests with mock catalogs demonstrate that our estimator provides unbiased H I masses for optical samples like SDSS. We apply our estimator to the SDSS spectroscopic sample to estimate the H I mass function (HIMF) of local galaxies, as well as the conditional H I mass function in galaxy groups and the H I –halo mass relation. Our HIMF agrees with the ALFALFA measurements at M HI ≳ 5 × 10 9 M ⊙ , but with higher amplitude and a steeper slope at lower masses. We show that this discrepancy is caused primarily by the cosmic variance, which is corrected for the SDSS sample but not for ALFALFA. The total CHIMFs for all halo masses can be described by a single Schechter function, while those of central galaxies show a double-Gaussian profile. The total H I mass in a group increases monotonically with halo mass, but for central galaxies, the H I mass shows weak dependence on halo mass when M h ≳ 10 12 M ⊙ . The observed H I –halo mass relation is not reproduced by current hydrodynamic simulations and semianalytic models of galaxy formation.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Find the Gap: Black Hole Population Analysis with an Astrophysically Motivated Mass Function

We introduce a novel black hole mass function that realistically models the physics of pair-instability supernovae with a minimal number of parameters. Applying this to all events in the LIGO-Virgo Gravitational-Wave Transient Catalog 2 (GWTC-2), we detect a peak at M BHMG = 46$^{+17}_{-6}$ M ⊙ . Repeating the analysis without the black holes from the event GW190521, we find this feature at M BHMG =54± 6 M ⊙ . These results establish the edge of the anticipated "black hole mass gap" at a value compatible with the expectation from standard stellar structure theory. The mass gap manifests itself as a discontinuity in the mass function and is populated by a distinct, less-abundant population of higher-mass black holes. We find that the primary black hole population scales with power-law index -1.95 ± 0.51 (-1.97 ± 0.44) with (without) GW190521, consistent with models of star formation. Using Bayesian techniques, we establish that our mass function fits a new catalog of black hole masses approximately as well as pre-existing phenomenological mass functions. We also remark on the implications of these results for constraining or discovering new phenomena in nuclear and particle physics.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

The lattice extraction of the TMD soft function using the auxiliary field representation of the Wilson line

The transverse momentum dependent (TMD) soft function can be obtained by formulating the Wilson line in terms of auxiliary 1-dimensional fermion fields on the lattice. In this formulation, the directional vector of the auxiliary field in Euclidean space has the form ˜ 𝑛 = ¹𝑖𝑛0– ®0?– 𝑛3º, where the time component is purely imaginary. The components of these complex directional vectors in the Euclidean space can be mapped directly to the rapidities of the Minkowski space soft function. We present the results of the one-loop calculation of the Euclidean space analog to the soft function using these complex directional vectors. As a result, we show that the calculation is valid only when the directional vectors obey the relation: j𝑟 j = j𝑛3𝑛0j ¡ 1, and that this result corresponds to a computation in Minkowski space with space-like directed Wilson lines. Finally, we show that a lattice calculable object can be constructed that has the desired properties of the soft function.

Francis, Anthony↗
DOE OSTI2025

On the minimum number of radiation field parameters to specify gas cooling and heating functions

Fast and accurate approximations of gas cooling and heating functions are needed for hydrodynamic galaxy simulations. We use machine learning to analyze atomic gas cooling and heating functions computed by Cloudy in the presence of a generalized incident local radiation field. We characterize the radiation field through binned radiation field intensities instead of the photoionization rates used in our previous work. We find a set of 6 energy bins whose intensities exhibit relatively low correlation. We use these bins as features to train machine learning models to predict Cloudy cooling and heating functions at fixed metallicity. We compare the relative SHapley Additive exPlanation (SHAP) value importance of the features. From the SHAP analysis, we identify a feature subset of 3 energy bins ($0.5-1, 1-4$, and $13-16 \, \mathrm{Ry}$) with the largest importance and train additional models on this subset. We compare the mean squared errors and distribution of errors on both the entire training data table and a randomly selected 20% test set withheld from model training. The machine learning models trained with 3 and 6 bins, as well as 3 and 4 photoionization rates, have comparable accuracy everywhere, with errors $\gtrsim 10$ times smaller than for the interpolation table of Gnedin and Hollon (2012). We conclude that 3 energy bins (or 3 analogous photoionization rates: molecular hydrogen photodissociation, neutral hydrogen HI, and fully ionized carbon CVI) are sufficient to characterize the dependence of the gas cooling and heating functions on our assumed incident radiation field model.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Emergence of catalytic function in prebiotic information-coding polymers

Life as we know it relies on the interplay between catalytic activity and information processing carried out by biological polymers. Here we present a plausible pathway by which a pool of prebiotic information-coding oligomers could acquire an early catalytic function, namely sequence-specific cleavage activity. Starting with a system capable of non-enzymatic templated replication, we demonstrate that even non-catalyzed spontaneous cleavage would promote proliferation by generating short fragments that act as primers. Furthermore, we show that catalytic cleavage function can naturally emerge and proliferate in this system. Specifically, a cooperative catalytic network with four subpopulations of oligomers is selected by the evolution in competition with chains lacking catalytic activity. The cooperative system emerges through the functional differentiation of oligomers into catalysts and their substrates. The model is inspired by the structure of the hammerhead RNA enzyme as well as other DNA- and RNA-based enzymes with cleavage activity that readily emerge through natural or artificial selection. We identify the conditions necessary for the emergence of the cooperative catalytic network. In particular, we show that it requires the catalytic rate enhancement over the spontaneous cleavage rate to be at least 10 2 –10 3 , a factor consistent with the existing experiments. The evolutionary pressure leads to a further increase in catalytic efficiency. The presented mechanism provides an escape route from a relatively simple pairwise replication of oligomers toward a more complex behavior involving catalytic function. This provides a bridge between the information-first origin of life scenarios and the paradigm of autocatalytic sets and hypercycles, albeit based on cleavage rather than synthesis of reactants.

59 BASIC BIOLOGICAL SCIENCES↗