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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 1,729 records · Page 96
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Metastable Materials Discovery in the Age of Large-Scale Computation

Computational materials discovery has been successful in predicting novel, technologically relevant materials. However, it has remained focused almost exclusively on finding ground-state structures. Now that the lower-hanging fruit has been found in many fields of application, materials exploration is moving toward metastable materials: higher energy phases that are stable at practical time scales. Because of the challenges associated with predicting which phases are realistic, this class of materials has remained relatively unexplored, despite numerous examples of metastable structures with unmatched properties (e.g., diamond). This article highlights recent advances in developing computational and theoretical methods for predicting useful and realizable metastable materials. Topics discussed cover (1) the latest strategies for identifying potential metastable phases, (2) methodologies for assessing which phases can be realized experimentally, and (3) current approaches to estimate the lifetime of metastable materials.

amorphous materials↗
DOE OSTI2020

Discovery of Marburg virus neutralizing antibodies from virus-naïve human antibody repertoires using large-scale structural predictions

Marburg virus (MARV) disease is lethal, with fatality rates up to 90%. Neutralizing antibodies (Abs) are promising drug candidates to prevent or treat the disease. Current efforts are focused in part on vaccine development to induce such MARV-neutralizing Abs. We analyzed the antibody repertoire from healthy unexposed and previously MARV-infected individuals to assess if naïve repertoires contain suitable precursor antibodies that could become neutralizing with a limited set of somatic mutations. Here, we computationally searched the human Ab variable gene repertoire for predicted structural homologs of the neutralizing Ab MR78 that is specific to the receptor binding site (RBS) of MARV glycoprotein (GP). Eight Ab heavy-chain complementarity determining region 3 (HCDR3) loops from MARV-naïve individuals and one from a previously MARV-infected individual were selected for testing as HCDR3 loop chimeras on the MR78 Ab framework. Three of these chimerized antibodies bound to MARV GP. We then tested a full-length native Ab heavy chain encoding the same 17-residue-long HCDR3 loop that bound to the MARV GP the best among the chimeric Abs tested. Despite only 57% amino acid sequence identity, the Ab from a MARV-naïve donor recognized MARV GP and possessed neutralizing activity against the virus. Crystallization of both chimeric and full-length native heavy chain-containing Abs provided structural insights into the mechanism of binding for these types of Abs. Our work suggests that the MARV GP RBS is a promising candidate for epitope-focused vaccine design to induce neutralizing Abs against MARV.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Large-scale analysis of structural brain asymmetries in schizophrenia via the ENIGMA consortium

Left–right asymmetry is an important organizing feature of the healthy brain that may be altered in schizophrenia, but most studies have used relatively small samples and heterogeneous approaches, resulting in equivocal findings. We carried out the largest case–control study of structural brain asymmetries in schizophrenia, with MRI data from 5,080 affected individuals and 6,015 controls across 46 datasets, using a single image analysis protocol. Asymmetry indexes were calculated for global and regional cortical thickness, surface area, and subcortical volume measures. Differences of asymmetry were calculated between affected individuals and controls per dataset, and effect sizes were meta-analyzed across datasets. Small average case–control differences were observed for thickness asymmetries of the rostral anterior cingulate and the middle temporal gyrus, both driven by thinner left-hemispheric cortices in schizophrenia. Analyses of these asymmetries with respect to the use of antipsychotic medication and other clinical variables did not show any significant associations. Assessment of age- and sex-specific effects revealed a stronger average leftward asymmetry of pallidum volume between older cases and controls. Case–control differences in a multivariate context were assessed in a subset of the data (N = 2,029), which revealed that 7% of the variance across all structural asymmetries was explained by case–control status. Subtle case–control differences of brain macrostructural asymmetry may reflect differences at the molecular, cytoarchitectonic, or circuit levels that have functional relevance for the disorder. Reduced left middle temporal cortical thickness is consistent with altered left-hemisphere language network organization in schizophrenia.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

Network of epistatic interactions in an enzyme active site revealed by large-scale deep mutational scanning

Cooperative interactions between amino acids are critical for protein function. A genetic reflection of cooperativity is epistasis, which is when a change in the amino acid at one position changes the sequence requirements at another position. To assess epistasis within an enzyme active site, we utilized CTX-M β-lactamase as a model system. CTX-M hydrolyzes β-lactam antibiotics to provide antibiotic resistance, allowing a simple functional selection for rapid sorting of modified enzymes. We created all pairwise mutations across 17 active site positions in the β-lactamase enzyme and quantitated the function of variants against two β-lactam antibiotics using next-generation sequencing. Context-dependent sequence requirements were determined by comparing the antibiotic resistance function of double mutations across the CTX-M active site to their predicted function based on the constituent single mutations, revealing both positive epistasis (synergistic interactions) and negative epistasis (antagonistic interactions) between amino acid substitutions. The resulting trends demonstrate that positive epistasis is present throughout the active site, that epistasis between residues is mediated through substrate interactions, and that residues more tolerant to substitutions serve as generic compensators which are responsible for many cases of positive epistasis. Additionally, we show that a key catalytic residue (Glu166) is amenable to compensatory mutations, and we characterize one such double mutant (E166Y/N170G) that acts by an altered catalytic mechanism. These findings shed light on the unique biochemical factors that drive epistasis within an enzyme active site and will inform enzyme engineering efforts by bridging the gap between amino acid sequence and catalytic function.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Large-scale tearing-mode hazard function analysis with standard matched equilibrium reconstructions

The association between features from standard tokamak equilibrium reconstructions and the onset of n = 1 tearing modes (TMs) is analyzed at scale. The TM onset rate is directly modeled with a ‘hazard’ function which gives the expected number of onsets (per unit time spent) in a given equilibrium parameter region. In particular the different statistical modeling performance achieved for magnetics-only reconstructions and motional Stark effect (MSE) enhanced reconstructions is studied. It is observed that a better hazard model for the TM onset rate can be built with the MSE-enhanced equilibria compared to the matched magnetics-only situation. This advantage disappears if internal profile details are withheld from the matched analysis. Plausibility of the hazard function is further demonstrated with visualizations of global trends in the operational space, and time-traces from specific tokamak discharges. As a result, TMs typically degrade tokamak plasma performance and may lead to plasma termination, motivating this statistical study.

equilibrium↗
DOE OSTI2020

Capturing non-Gaussianity of the large-scale structure with weighted skew-spectra

The forthcoming generation of wide-field galaxy surveys will probe larger volumes and galaxy densities, thus allowing for a much larger signal-to-noise ratio for higher-order clustering statistics, in particular the galaxy bispectrum. Extracting this information, however, is more challenging than using the power spectrum due to more complex theoretical modeling, as well as significant computational cost of evaluating the bispectrum signal and the error budget. To overcome these challenges, several proxy statistics have been proposed in the literature, which partially or fully capture the information in the bispectrum, while being computationally less expensive than the bispectrum. One such statistics are weighted skew-spectra, which are cross-spectra of the density field and appropriately weighted quadratic fields. Using Fisher forecasts, we show that the information in these skew-spectra is equivalent to that in the bispectrum for parameters that appear as amplitudes in the bispectrum model, such as galaxy bias parameters or the amplitude of primordial non-Gaussianity. We consider three shapes of the primordial bispectrum: local, equilateral and that due to massive particles with spin two during inflation. In conclusion, to obtain constraints that match those from a measurement of the full bispectrum, we find that it is crucial to account for the full covariance matrix of the skew-spectra.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Corrigendum and Addendum: Helium flux effects on bubble growth and surface morphology in plasma-facing tungsten from large-scale molecular dynamics simulations (2019 Nucl. Fusion 59 066035)

Two of the simulations discussed in a prior article (Hammond et al 2019 Nucl. Fusion 59 066035) were affected by a simulation glitch. We repeated the affected calculations and discuss them here. Here, the overall conclusions are essentially unchanged, though the details are different. In particular, observations that we referred to as ‘concerted bursting’ were caused primarily by non-physical heating and cooling applied by the thermostat after most atoms’ velocities were deleted (for reasons that are not known for certain). The phenomenon of one bubble bursting and causing another nearby bubble to burst does exist, though its effects are much less spectacular in the absence of non-physical driving forces. The observation of an interconnected network of sub-surface cavities formed by burst bubbles is real, and the observation of holes on the surface 1–2 nm in diameter is also confirmed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Potential for large-scale deployment of offshore wind-to-hydrogen systems in the United States

This study explores the role of producing low-carbon hydrogen using water electrolysis powered by offshore wind in facilitating the United States’ transition to a net-zero emissions economy by 2050. This research introduces an open-source scenario analysis tool for offshore wind-to-hydrogen systems, aiming to assess the impact of technology, regional considerations, and policy incentives on the cost of producing low-carbon hydrogen through offshore wind. Conducting a regional techno-economic analysis at four U.S. coastal sites, the study evaluates two energy transmission configurations and examines associated costs for the years 2025, 2030, and 2035. The results highlight that locations using fixed-bottom technology may achieve cost-competitive water electrolysis hydrogen production by 2030 through leveraging geologic hydrogen storage and federal policy incentives. Furthermore, floating technology locations are expected to see an average 38% reduction in the levelized cost of hydrogen from 2025 to 2035.

17 WIND ENERGY↗
DOE OSTI2021

Gaming the beamlines—employing reinforcement learning to maximize scientific outcomes at large-scale user facilities

Abstract Beamline experiments at central facilities are increasingly demanding of remote, high-throughput, and adaptive operation conditions. To accommodate such needs, new approaches must be developed that enable on-the-fly decision making for data intensive challenges. Reinforcement learning (RL) is a domain of AI that holds the potential to enable autonomous operations in a feedback loop between beamline experiments and trained agents. Here, we outline the advanced data acquisition and control software of the Bluesky suite, and demonstrate its functionality with a canonical RL problem: cartpole. We then extend these methods to efficient use of beamline resources by using RL to develop an optimal measurement strategy for samples with different scattering characteristics. The RL agents converge on the empirically optimal policy when under-constrained with time. When resource limited, the agents outperform a naive or sequential measurement strategy, often by a factor of 100%. We interface these methods directly with the data storage and provenance technologies at the National Synchrotron Light Source II, thus demonstrating the potential for RL to increase the scientific output of beamlines, and layout the framework for how to achieve this impact.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Statistical relationships across epigenomes using large-scale hierarchical clustering

Recent advances in genomics and sequencing platforms have revolutionized our ability to create immense data sets, particularly for studying epigenetic regulation of gene expression. However, the avalanche of epigenomic data is difficult to parse for biological interpretation given nonlinear complex patterns and relationships. This attractive challenge in epigenomic data lends itself to machine learning for discerning infectivity and susceptibility. In this study, we explore over 3000 epigenomes of uninfected individuals and provide a framework to characterize the relationships among epigenetic modifiers, their modifiers, genetic loci, and specific immune cell types across all chromosomes using hierarchical clustering. Hierarchical clustering of epigenomic data revealed consistent epigenetic patterns across chromosomes, demonstrating that variation due to epigenetic modifiers is greater than variation between cell types. Gene Ontology and KEGG pathway analyses indicated significant enrichment of genes involved in chromatin remodeling, mRNA splicing, immune responses, and the regulation of microRNAs and snoRNAs. Epigenetic modifiers frequently formed biologically relevant clusters, including the cohesin complex, RNA Polymerase II transcription factors, and PRC2 complex members. These clustering behaviors remained consistent across all chromosomes, supported by entropy analysis and high Adjusted Rand Index scores, indicating robust cross-chromosomal similarity. Co-occurrence analysis further revealed specific sets of modifiers that consistently appeared together within clusters, reflecting shared biological functions and interactions. Validation using another dataset confirmed the reproducibility of these clustering patterns and modifier co-occurrence relationships, underscoring the reliability and generalizability of the methodology.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Simultaneous inference of plate boundary stresses and mantle rheology using adjoints: large-scale 2-D models

SUMMARY Plate motions are a primary surface constraint on plate and mantle dynamics and rheology, plate boundary stresses and the occurrence of great earthquakes. Within an optimization method, we use plate motion data to better constrain uncertain mantle parameters. For the optimization problem characterizing the maximum a posteriori rheological parameters we derive gradients using adjoints and expressions to approximate the posterior distributions for stresses within plate boundaries. We apply these methods to a 2-D cross section from the western to eastern Pacific, with temperature distributions and fault zone geometries developed primarily from seismic and plate motion data. We find that the best-fitting stress exponent, n, is about 2.8 and the yield stress about 100 MPa or less. The normal stress on the interplate fault zones is about 100 MPa and the shear stresses about 10 MPa or less.

Rudi, Johann (ORCID:0000000265639265)↗
DOE OSTI2024

Streaming Large-Scale Microscopy Data to a Supercomputing Facility

Data management is a critical component of modern experimental workflows. As data generation rates increase, transferring data from acquisition servers to processing servers via conventional file-based methods is becoming increasingly impractical. The 4D Camera at the National Center for Electron Microscopy generates data at a nominal rate of 480 Gbit s -1 (87,000 frames s -1 ⁠), producing a 700 GB dataset in 15 s. To address the challenges associated with storing and processing such quantities of data, we developed a streaming workflow that utilizes a high-speed network to connect the 4D Camera’s data acquisition system to supercomputing nodes at the National Energy Research Scientific Computing Center, bypassing intermediate file storage entirely. In this work, we demonstrate the effectiveness of our streaming pipeline in a production setting through an hour-long experiment that generated over 10 TB of raw data, yielding high-quality datasets suitable for advanced analyses. Additionally, we compare the efficacy of this streaming workflow against the conventional file-transfer workflow by conducting a postmortem analysis on historical data from experiments performed by real users. Our findings show that the streaming workflow significantly improves data turnaround time, enables real-time decision-making, and minimizes the potential for human error by eliminating manual user interactions.

4D-STEM↗
DOE OSTI2021

Signatures of large-scale cold fronts in the optically-selected merging cluster HSC J085024+001536

Abstract We represent a joint X-ray, weak-lensing, and optical analysis of the optically-selected merging cluster, HSC J085024+001536, from the Subaru HSC-SSP survey. Both the member galaxy density and the weak-lensing mass map show that the cluster is composed of south-east and north-west components. The two-dimensional weak-lensing analysis shows that the south-east component is the main cluster, and the sub-cluster and main cluster mass ratio is $0.32^{+0.75}_{-0.23}$. The north-west sub-cluster is offset by ∼700 kpc from the main cluster center, and their relative line-of-sight velocity is ∼1300 km s−1 from spectroscopic redshifts of member galaxies. The X-ray emission is concentrated around the main cluster, while the gas mass fraction within a sphere of 1′ radius of the sub-cluster is only $f_{\mathrm{gas}}=4.0^{+2.3}_{-3.3}\%$, indicating that the sub-cluster gas was stripped by ram pressure. An X-ray residual image shows three arc-like excess patterns, of which two are symmetrically located at ∼550 kpc from the X-ray morphological center, and the other is close to the X-ray core. The excess close to the sub-cluster has a cold-front feature where dense-cold gas and thin-hot gas contact. The two outer excesses are tangentially elongated about ∼450–650 kpc, suggesting that the cluster is merged with a non-zero impact parameter. Overall features revealed by the multi-wavelength datasets indicate that the cluster is at the second impact or later. Since the optically-defined merger catalog is unbiased for merger boost of the intracluster medium, X-ray follow-up observations will pave the way to understand merger physics at various phases.

Tanaka, Keigo↗
DOE OSTI2022

$O(N)$ ab initio calculation scheme for large-scale moiré structures

Here we present a two-step method specifically tailored for band structure calculation of the small-angle moiré-pattern materials which contain tens of thousands of atoms in a unit cell. In the first step, the self-consistent field calculation for the ground state is performed with the O(N) Krylov subspace method implemented in openmx. Second, the crystal momentum-dependent Bloch Hamiltonian and overlap matrix are constructed from the results obtained in the first step and only a small number of eigenvalues near the Fermi energy are solved with shift-invert and Lanczos techniques. By systematically tuning two key parameters, the cutoff radius for electron hopping interaction and the dimension of the Krylov subspace, we obtained the band structures for both rigid and corrugated twisted bilayer graphene structures down to the first magic angle (θ = 1.08°) with high enough accuracy at affordable costs. The band structures are in good agreement with those from tight-binding models, continuum models, plane-wave pseudopotential based ab initio calculations, and experimental observations. This method is also shown to be efficient in twisted double-bilayer graphene and bilayer WSe 2 . We think this two-step method can play a crucial role in other twisted two-dimensional materials, especially those with much more complex band structure and where the effective model is hard to construct.

36 MATERIALS SCIENCE↗
DOE OSTI2021

SU(3)-guided realistic nucleon-nucleon interactions for large-scale calculations

We examine nucleon-nucleon realistic interactions, based on their SU(3) decomposition to SU(3)-symmetric components. We find that many of these interaction components are negligible, which, in turn, allows us to identify a subset of physically relevant components that are sufficient to describe the structure of low-lying states in 12C and related observables, such as excitation energies, electric quadrupole transitions, and rms radii. Here, we find that paring down the interaction by half or more yields results that practically coincide with the corresponding ab initio calculations with the full interaction. In addition, we show that while various realistic interactions differ in their SU(3) decomposition, their renormalized effective counterparts exhibit a striking similarity and composition that can be linked to dominant nuclear features such as deformation, pairing, clustering, and spin-orbit effect.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗