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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 OSTI2023

Cryo-EM structure determination of small therapeutic protein targets at 3 Å-resolution using a rigid imaging scaffold

Cryoelectron microscopy (Cryo-EM) has enabled structural determination of proteins larger than about 50 kDa, including many intractable by any other method, but it has largely failed for smaller proteins. Here, we obtain structures of small proteins by binding them to a rigid molecular scaffold based on a designed protein cage, revealing atomic details at resolutions reaching 2.9 Å. We apply this system to the key cancer signaling protein KRAS (19 kDa in size), obtaining four structures of oncogenic mutational variants by cryo-EM. Importantly, a structure for the key G12C mutant bound to an inhibitor drug (AMG510) reveals significant conformational differences compared to prior data in the crystalline state. The findings highlight the promise of cryo-EM scaffolds for advancing the design of drug molecules against small therapeutic protein targets in cancer and other human diseases.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Combining MicroED and native mass spectrometry for structural discovery of enzyme–small molecule complexes

With the goal of accelerating the discovery of small molecule–protein complexes, we leverage fast, low-dose, event-based electron counting microcrystal electron diffraction (MicroED) data collection and native mass spectrometry. This approach, which we term electron diffraction with native mass spectrometry (ED-MS), allows assignment of protein target structures bound to ligands with data obtained from crystal slurries soaked with mixtures of known inhibitors and crude biosynthetic reactions. This extends to libraries of printed ligands dispensed directly onto TEM grids for later soaking with microcrystal slurries, and complexes with noncovalent ligands. ED-MS resolves structures of the natural product, epoxide-based cysteine protease inhibitor E-64, and its biosynthetic analogs bound to the model cysteine protease, papain. It further identifies papain binding to its preferred natural products, by showing that two analogs of E-64 outcompete others in binding to papain crystals, and by detecting papain bound to E-64 and an analog from crude biosynthetic reactions, without purification. ED-MS also resolves binding of the CTX-M-14 β-lactamase, a target of active drug development, to the non-β-lactam inhibitor, avibactam, alone or in a cocktail of unrelated compounds. These results illustrate the utility of ED-MS for natural product ligand discovery and for structure-based screening of small molecule binders to macromolecular targets, promising utility for drug discovery.

MicroED↗
DOE OSTI2020

Near- and far scrape-off layer transport studies in detached, small-ELM ASDEX Upgrade discharges by means of EMC3-EIRENE

We compare various diagnostics characterizing an ASDEX Upgrade upper single-null discharge to EMC3-EIRENE simulations now including volumetric recombination and main chamber plasma-wall interaction but not yet drifts. The discharge is in a small-ELM regime and is approaching detachment due to a density ramp and nitrogen seeding. Time/ELM averaged upstream density, electron and ion temperature measurements as well as downstream ion saturation current, electron temperature and power flux measurements match the simulation within the error bars before and after reaching detachment, qualifying the code for this regime. Although the Ion Cyclotron Resonance Heating (ICRH) antenna limiters are 35 mm away from the separatrix, i.e. ten times the typical near-SOL power fall-off length $\lambda^{near}_q\ =\ $3.8 mm, they receive power fluxes of several hundreds of kW exceeding the ones to the outer target in the detached phase and strongly contribute to the particle fueling. This is explained by a substantially larger far-SOL power fall-off length $\lambda^{far}_q\ =\ $25 mm possibly caused by the small ELMs in the detached phase and the occurrence of a density shoulder.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Measurement of the small-scale 3D Lyman- α forest power spectrum

Small-scale correlations measured in the Lyman-α (Lyα) forest encode information about the intergalactic medium and the primordial matter power spectrum. In this article, we present and implement a simple method to measure the 3-dimensional power spectrum, P 3D , of the Lyα forest at wavenumbers k corresponding to small, ~ Mpc scales. In order to estimate P 3D from sparsely and unevenly distributed data samples, we rely on averaging 1-dimensional Fourier Transforms, as previously carried out to estimate the 1-dimensional power spectrum of the Lyα forest, P 1D . Further, this methodology exhibits a very low computational cost. We confirm the validity of this approach through its application to Nyx cosmological hydrodynamical simulations. Subsequently, we apply our method to the eBOSS DR16 Lyα forest sample, providing as a proof of principle, a first P 3D measurement averaged over two redshift bins z = 2.2 and z = 2.4. This work highlights the potential for forthcoming P 3D measurements, from upcoming large spectroscopic surveys, to untangle degeneracies in the cosmological interpretation of P 1D .

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Numerical assessment of the new V-shape small-angle slot divertor on DIII-D

The small-angle slot (SAS) divertor of the DIII-D tokamak, and its upcoming upgrade, the V-shape small-angle slot (SAS-V) divertor, are numerically investigated using the SOLPS-ITER code package, including the effect of particle drifts, for a range of plasma density, heating power, strike point position in the slot, and for both magnetic field directions. The simulations show that the electron temperature near the strike point is reduced in SAS-V compared to SAS, for both magnetic field directions, such that SAS-V achieves divertor detachment at a lower value of the outboard mid-plane separatrix electron density. The detachment threshold is lower because the V-shape focuses recycling neutrals on the V-end, densifying and cooling the plasma in the slot. At sufficiently high density, the V-shape also reduces the radial gradient of the temperature profile at the target, which in turns reduces the radial electric field and the E x B drift velocities, further densifying and cooling the plasma in the slot and leading to detachment. The V-shape effect, however, is reduced for higher heating power. With more heating power, the detachment density increases, reducing the ionization mean free path of recycled neutrals, which therefore become less sensitive to target shape changes. Furthermore, this suggests that in a fusion reactor, where the heating power is high, optimization of the divertor target shape needs to be combined with other strategies to lower the detachment density, such as in-slot injection of low-Z impurities.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Production and tests of the ADDC for the Micromegas detector of the ATLAS New Small Wheel

The Large Hadron Collider (LHC) at CERN will perform a series of upgrades to allow luminosity increases during the next physics runs expected from 2022 on. These will also significantly increase the trigger rates of all the detectors. As part of the ATLAS Phase-I upgrade, the current Small Wheel muon detectors will be replaced with state-of-the-art New Small Wheel (NSW) detectors to cope with the increased luminosity of the LHC. The Address in Real Time Data Driver Card (ADDC) is designed to transmit the trigger data from the resistive Micro-Mesh Gaseous Structure (Micromegas) detectors of the NSW. The ART ASIC on the ADDC is a customdesigned chip to receive theAddress in Real Time (ART) signals from theVMMfront-end ASIC and perform hit-selection processing. The processed trigger data is then sent to the Trigger Processor (TP) through optical links. A total of 512 ADDCs will be installed on the detector close to the front-end boards. Therefore, those cards must be able to work properly in a high radiation and magnetic field environment. Furthermore, after four rounds of prototyping, the ADDC production was launched in January of 2019. 600 ADDC boards have been produced and tested with an automated test stand. This test setup can simulate the front-end signals and provide "Level-1 Data Driver Card" (L1DDC) functions as well as part of the TP functions. Thus, the ADDC functionality and stability can be verified without the remaining NSW electronics. This paper describes the ADDC hardware prototype development, radiation and integration testing, and the ADDC automated production test procedure.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Detailed space–time variations of the seismic response of the shallow crust to small earthquakes from analysis of dense array data

SUMMARY We compute high-resolution space–time variations of subsurface seismic properties from autocorrelation functions (ACF’s) of noise and local earthquakes, recorded by the Sage Brush Flat dense array deployed around the Clark branch of the San Jacinto fault. The resolved temporal changes are referred to as apparent velocity changes because they reflect both nonlinear response and variations of material properties such as cracking and damage. Apparent velocity changes are estimated at four frequency bands (10–15, 10–20, 15–30 and 20–40 Hz) for two local earthquake data sets. In one analysis, ACF’s from P- and S-wave windows of 31 small events with magnitudes below 3.1 are used to compute the apparent velocity variations with respect to the mean ACF of each phase, and we also use the mean ACF of noise data as reference to estimate the changes. In a further analysis, the temporal evolution of properties is computed using moving time windows in continuous waveform over one-hour long data with noise and earthquake signals. The apparent velocity changes and recovery times are frequency dependent and present a strong spatial variability across the array. The resolved changes are larger and recovery time shorter with data associated with higher frequencies. At frequencies larger than 15 Hz, and using the mean ACF of noise data as a reference, the apparent average velocity changes across the array during the passage of the P and S waves from the small local events are 2.5 per cent and 6 per cent, respectively. The apparent velocity changes decrease by one order of magnitude when the earthquake data are used as a reference. The relatively large changes in response to very low ground motion have important implications on nonlinear processes involving degradation and healing of the subsurface material during common earthquake shaking.

Geochemistry & Geophysics↗
DOE OSTI2024

A small secreted protein serves as a plant-derived effector mediating symbiosis between Populus and Laccaria bicolor

Beneficial symbiotic fungi colonize plant tissues, delivering crucial ecosystem services such as carbon sequestration and plant fertilization. Specifically, trees that form a nutrient-acquiring symbiosis with mutualistic ectomycorrhizal (ECM) fungi gain advantages from these associations by experiencing enhanced growth rates and increased resilience to both biotic and abiotic stresses. Despite the vital role ECM fungi play in the nutrition and well-being of trees, identifying key regulators participating in the molecular communication between plant and fungal cells is still in its early stages. The mutualistic relationship between Laccaria bicolor and Populus spp. has been utilized as a model system for investigating ECM symbiosis at the molecular level. It has been demonstrated that the fungus L. bicolor secretes Mycorrhiza-induced Small Secreted Proteins (MiSSPs) required for ECM development. Meanwhile, we have previously shown that P. trichocarpa small, secreted proteins (PtSSPs) are highly induced during mutualistic symbiosis and some of them can enter, via in-vitro feeding, L. bicolor hyphae affecting their growth and morphology. However, the exact role and mode of action of PtSSPs in mutualistic symbiosis remain unknown. Because previous study showed that PtSSP1 is taking up by fungal cell and then localize in fungal cells, we decide to dig further on its putative role in fungal cells and also by overexpressing it in poplar because it is not technically possible yet to overexpress poplar protein in Laccaria bicolor hyphae. Here, we further characterized the function of PtSSP1(Potri.009G063200) in ectomycorrhization, which accumulates in the nucleus of L. bicolor in an in-vitro feeding experiment. Our results provide new knowledge for the genetic engineering of plants to control associated microbes.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

The environment of Lyman break analogues (ELBA) survey: star-forming galaxies in small groups

ABSTRACT The environment of Lyman break analogues survey is an imaging survey of 33 deg2 of the southern sky. The survey was observed in u, g, r, and i bands with the Dark Energy Camera on the Blanco telescope. The main goal of this project is to investigate the environment of Lyman break analogues (LBAs) low-redshift (z ∼0.2) galaxies that are remarkably similar to typical star-forming galaxies at z ∼ 3. We explore whether the environment has any influence on the observed properties of these galaxies, providing valuable insight on the formation and evolution of galaxies over cosmic time. Using the nearest neighbour method, we measure the local density of each object ranging from small to large scales (clusters of galaxies). Comparing the environment around LBAs with that of the general galaxy population in the field, we conclude that LBAs, on average, populate denser regions at small scales, but are located in similar environment to other star-forming galaxies at larger cluster-like scales. This offers evidence that nearby encounters such as mergers may influence the star formation activity in LBAs, before infall on to larger galaxy clusters. We interpret this as an indication of galaxy pre-processing, in agreement with theoretical expectations for galaxies at z ∼ 2–3 where the gravitational interactions are more intense in early formation processes of these objects.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

The completed SDSS-IV extended Baryon Oscillation Spectroscopic Survey: measurement of the growth rate of structure from the small-scale clustering of the luminous red galaxy sample

ABSTRACT We measure the small-scale clustering of the Data Release 16 extended Baryon Oscillation Spectroscopic Survey Luminous Red Galaxy sample, corrected for fibre-collisions using Pairwise Inverse Probability weights, which give unbiased clustering measurements on all scales. We fit to the monopole and quadrupole moments and to the projected correlation function over the separation range $7-60\, h^{-1}{\rm Mpc}$ with a model based on the aemulus cosmological emulator to measure the growth rate of cosmic structure, parametrized by fσ8. We obtain a measurement of fσ8(z = 0.737) = 0.408 ± 0.038, which is 1.4σ lower than the value expected from 2018 Planck data for a flat ΛCDM model, and is more consistent with recent weak-lensing measurements. The level of precision achieved is 1.7 times better than more standard measurements made using only the large-scale modes of the same sample. We also fit to the data using the full range of scales $0.1\text{--}60\, h^{-1}{\rm Mpc}$ modelled by the aemulus cosmological emulator and find a 4.5σ tension in the amplitude of the halo velocity field with the Planck + ΛCDM model, driven by a mismatch on the non-linear scales. This may not be cosmological in origin, and could be due to a breakdown in the Halo Occupation Distribution model used in the emulator. Finally, we perform a robust analysis of possible sources of systematics, including the effects of redshift uncertainty and incompleteness due to target selection that were not included in previous analyses fitting to clustering measurements on small scales.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Similarities behind the high- and low- α disc: small intrinsic abundance scatter and migrating stars

The detailed age-chemical abundance relations of stars measure time-dependent chemical evolution. These trends offer strong empirical constraints on nucleosynthetic processes, as well as the homogeneity of star-forming gas. Characterizing chemical abundances of stars across the Milky Way over time has been made possible very recently, thanks to surveys like Gaia , APOGEE, and Kepler . Studies of the low- α disc have shown that individual elements have unique age–abundance trends and the intrinsic dispersion around these relations is small. In this study, we examine and compare the age distribution of stars across both the high and low- α disc and quantify the intrinsic dispersion of 16 elements around their age–abundance relations at [Fe/H] = 0 using APOGEE DR16. Here, we examine the age–metallicity relation and visualize the temporal and spatial distribution of disc stars in small chemical cells. We find: (1) the high- α disc has shallower age–abundance relations compared to the low- α disc, but similar median intrinsic dispersions of ~0.03 dex; (2) turnover points in the age-[Fe/H] relations across radius for both the high- and low- α disc. The former constrains the mechanisms that set similar intrinsic dispersions, regardless of differences in the enrichment history, for stars in both disc, and the latter indicates the presence of radial migration in both disc. Our study is accompanied by an age catalogue for 64 317 stars in APOGEE derived using THE CANNON with a median uncertainty of 1.5 Gyr (26 per cent; APO-CAN stars), and a red clump catalogue of 22 031 stars with a contamination rate of 2.7 per cent.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Convergence of small scale Ly α structure at high- z under different reionization scenarios

ABSTRACT The Ly α forest (LAF) at z > 5 probes the thermal and reionization history of the intergalactic medium (IGM) and the nature of dark matter, but its interpretation requires comparison to cosmological hydrodynamical simulations. At high-z, convergence of these simulations is more exacting since transmission is dominated by underdense voids that are challenging to resolve. With evidence mounting for a late end to reionization, small structures down to the sub-kpc level may survive to later times than conventionally thought due to the reduced time for pressure smoothing to impact the gas, further tightening simulation resolution requirements. We perform a suite of simulations using the Eulerian cosmological hydrodynamics code Nyx, spanning domain sizes of 1.25 − 10 h−1 Mpc and 5 − 80 h−1 kpc cells, and explore the interaction of these variables with the timing of reionization on the properties of the matter distribution and the simulated LAF at z = 5.5. In observable Ly α power, convergence within 10 per cent is achieved for k < 0.1 s km–1, but larger k shows deviation of up to 20 per cent. While a later reionization retains more small structure in the density field, because of the greater thermal broadening there is little difference in the convergence of LAF power between early (z = 9) and later (z = 6) reionizations. We conclude that at z ∼ 5.5, resolutions of 10 kpc are necessary for convergence of LAF power at k < 0.1 s km–1, while higher-k modes require higher resolution, and that the timing of reionization does not significantly impact convergence given realistic photoheating.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Small-𝑥 behavior in QCD from maximal entanglement and conformal invariance

Recent evidence suggests that, at small Bjorken 𝑥, QCD evolution drives the proton into a state of maximal entanglement. If the evolution kernel is assumed to be conformally invariant—as is the case for the Balitsky-Fadin-Kuraev-Lipatov equation—we can describe it by a conformal field theory. Moreover, the central charge 𝑐 of the corresponding conformal field theory emerges as the key parameter governing the 𝑥 dependence of both the entanglement entropy and the structure function. Here we apply the exact Bethe ansatz methods to the quantum spin chain dual to Lipatov’s high energy effective action to extract the central charge of the theory, and find that 𝑐 = 1. This implies the ∼𝑥 −1/3 small 𝑥 behavior for the structure function—the prediction that can be tested at the forthcoming Electron-Ion Collider.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Exploiting 20 Ne Isotopes for Precision Characterizations of Collectivity in Small Systems

Whether or not femto-scale droplets of quark-gluon plasma (QGP) are formed in so-called small systems at high-energy colliders is a pressing question in the phenomenology of the strong interaction. For proton-proton or proton-nucleus collisions the answer is inconclusive due to the large theoretical uncertainties plaguing the description of these processes. While upcoming data on collisions of 16 O nuclei may mitigate these uncertainties in the near future, here we demonstrate the unique possibilities offered by complementing 16 O + 16 O data with collisions of 20 Ne ions. We couple both nuclear lattice effective field theory (NLEFT) and projected generator coordinate method (PGCM) ab initio descriptions of the structure of 20 Ne and 16 O to hydrodynamic simulations of 16 O + 16 O and 20 Ne + 20 Ne collisions at high energy. We isolate the imprints of the bowling-pin shape of 20 Ne on the collective flow of hadrons, which can be used to perform quantitative tests of the hydrodynamic QGP paradigm. In particular, we predict that the elliptic flow of 20 Ne + 20 Ne collisions is enhanced by as much as 1.174⁢(8) stat ⁢(31) syst for NLEFT and 1.139⁢(6) stat ⁢(39) syst for PGCM relative to 16 O + 16 O collisions for the 1% most central events. At the same time, theoretical uncertainties largely cancel when studying relative variations of observables between two systems. This demonstrates a method based on experiments with two light-ion species for precision characterizations of the collective dynamics and its emergence in a small system.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Small-𝑥 gluon GPD constrained from deeply virtual 𝐽/𝜓 production and gluon PDF through universal-moment parametrization

We phenomenologically constrain the small-𝑥 and small-𝜉 gluon generalized parton distributions (GPDs) with the deeply virtual 𝐽/𝜓 production (DV⁢𝐽/𝜓⁢P) in the framework of GPDs through universal moment parameterization (GUMP). We use a hybrid cross-section formula combining collinear factorization to the next-to-leading order (NLO) accuracy of the strong coupling 𝛼 𝑠 , with corrections from nonrelativistic QCD to account for the power corrections due to the heavy 𝐽/𝜓 mass. We reach reasonable fit to the measured differential cross sections of DV⁢𝐽/𝜓⁢P by H1 at the Hadron-Electron Ring Accelerator as well as forward gluon parton distribution functions (PDFs) from JAM22 global analysis. We find that both NLO and nonrelativistic corrections are significant for heavy vector meson productions. Of course, the gluon GPD we obtain still contains considerable freedom in need of inputs from other constraints, particularly in the distribution-amplitude-like region.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Interpolating between small- and large-$\mathscr{g}$ expansions using Bayesian model mixing

Bayesian model mixing (BMM) is a statistical technique that can be used to combine models that are predictive in different input domains into a composite distribution that has improved predictive power over the entire input space. We explore the application of BMM to the mixing of two expansions of a function of a coupling constant $\mathscr{g}$ that are valid at small and large values of $\mathscr{g}$ respectively. This type of problem is quite common in nuclear physics, where physical properties are straightforwardly calculable in strong and weak interaction limits or at low and high densities or momentum transfers, but difficult to calculate in between. Interpolation between these limits is often accomplished by a suitable interpolating function, e.g., Padé approximants, but it is then unclear how to quantify the uncertainty of the interpolant. We address this problem in the simple context of the partition function of zero-dimensional Φ 4 theory, for which the (asymptotic) expansion at small $\mathscr{g}$ and the (convergent) expansion at large $\mathscr{g}$ are both known. We consider three mixing methods: linear mixture BMM, localized bivariate BMM, and localized multivariate BMM with Gaussian processes. Here, we find that employing a Gaussian process in the intermediate region between the two predictive models leads to the best results of the three methods. The methods and validation strategies we present here should be generalizable to other nuclear physics settings.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Prehydrodynamic evolution in large and small systems

We extend our previous investigation of the effects of prehydrodynamic evolution on final-state observables in heavy-ion collisions [38] to smaller systems. We use a state-of-the-art hybrid model for the numerical simulations with optimal parameters obtained from a previous Bayesian study. By studying p–Pb collisions, we find that the effects due to the assumption of a conformal evolution in the prehydrodynamical stage are even more important in small systems. We also show that this effect depends on the time duration of the pre-equilibrium stage, which is further enhanced in small systems. Finally, we show that the recent proposal of a free-streaming with subluminal velocity for the pre-equilibrium stage, thus effectively breaking conformal invariance, can alleviate the contamination of final-state observables. Furthermore, our study further reinforces the need for moving beyond conformal approaches in pre-equilibrium dynamics modeling, especially when extracting transport coefficients from hybrid models in the high-precision era of heavy-ion collisions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Self-interacting dark matter and small-scale gravitational lenses in galaxy clusters

Recently, Meneghetti et al. reported an excess of small-scale gravitational lenses in galaxy clusters. We study its implications for self-interacting dark matter (SIDM) compared with standard cold dark matter (CDM). We design controlled N-body simulations that incorporate observational constraints. The presence of early-type galaxies in cluster substructures can deepen gravitational potential and reduce tidal mass loss. Both scenarios require a relatively high baryon concentration in the substructure to accommodate the lensing measurements, and their tangential caustics are similar. The SIDM substructure can experience gravothermal collapse and produce a steeper density profile than its CDM counterpart, leading to a larger radial galaxy-galaxy strong-lensing cross section, although this effect is hard to observe. Our results indicate that SIDM can provide a unified explanation to small-scale lenses in galaxy clusters and stellar motion in dwarf galaxies.

74 ATOMIC AND MOLECULAR PHYSICS↗