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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 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Tutorial on Chemical Pressure Analysis: How Atomic Packing Drives Laves/Zintl Intergrowth in K3Au5Tl

The tight atomic packing generally exhibited by alloys and intermetallics can create the impression of their being composed of hard spheres arranged to maximize their density. As such, the atomic size factor has historically been central to explanations of the structural chemistry of these systems. However, the role atomic size plays structurally has traditionally been inferred from empirical considerations. The recently developed DFT-Chemical Pressure (CP) analysis has opened a path to investigating these effects with theory. In this article, we provide a step-by-step tutorial on the DFT-CP method for non-specialists, along with advances in the approach that broaden its applicability. A new version of the CP software package is introduced, which features an interactive system that guides the user in preparing the necessary electronic structure data and generating the CP scheme, with the results being readily visualized with a web browser (and easily incorporated into websites). For demonstration purposes, we investigate the origins of the crystal structure of K3Au5Tl, which represents an intergrowth of Laves and Zintl phase domains. Here, CP analysis reveals that the intergrowth is supported by complementary CP features of NaTl-type KTl and MgCu2-type KAu2 phases. In this way, K3Au5Tl exemplifies how CP effects can drive the merging for geometrical motifs derived from different families of intermetallics through a mechanism referred to as epitaxial stabilization.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Wire, hybrid, and laser-cut X-pinches as Talbot–Lau backlighters for electron density diagnostics

Talbot–Lau x-ray deflectometry (TXD) enables refraction-based imaging for high-energy-density physics experiments, and thus, it has been studied and developed with the goal of diagnosing plasmas relevant to inertial confinement and magnetic liner inertial fusion. X-pinches, known for reliably generating fast (~1 ns), small (~1 µm) x-ray sources, were driven on the compact current driver generator for ablation structure and implosion studies (~200 kA, 150 ns) as a potential backlighter source for TXD. Considering that different X-pinch configurations have characteristic advantages and drawbacks as x-ray generating loads, three distinct copper X-pinch configurations were studied: the wire X-pinch, the hybrid X-pinch, and the laser-cut X-pinch. Furthermore, the Cu K-shell emission from each configuration was characterized and analyzed regarding the specific backlighter requirements for an 8 keV TXD system: spatial and temporal resolution, number of sources, time of emission, spectrum, and reproducibility. Recommendations for future experimental improvements and applications are presented. The electron density of static objects was retrieved from Moiré images obtained through TXD. This allowed to calculate the mass density of static samples within 4% of the expected value for laser-cut X-pinches, which were found to be the optimal X-pinch configuration for TXD due to their high reproducibility, small source size (≤5 µm), short duration (~1 ns), and up to 106 W peak power near 8 keV photon energy. Plasma loads were imaged through TXD for the first-time using laser-cut X-pinch backlighting. Experimental images were compared with simulations from the x-ray wave-front propagation code, demonstrating that TXD can be a powerful x-ray refraction-based diagnostic for dense Z-pinch loads. Future plans for Talbot–Lau interferometry diagnostics in the pulsed-power environment are described.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Graph-Directed Approach for Downselecting Toxins for Experimental Structure Determination

Conotoxins are short, cysteine-rich peptides of great interest as novel therapeutic leads and of great concern as lethal biological agents due to their high affinity and specificity for various receptors involved in neuromuscular transmission. Currently, of the approximately 6000 known conotoxin sequences, only about 3% have associated structural characterization, which leads to a bottleneck in rapid high-throughput screening (HTS) for identification of potential leads or threats. In this work, we combine a graph-based approach with homology modeling to expand the library of conotoxin structures and to identify those conotoxin sequences that are of the greatest value for experimental structural characterization. The latter would allow for the rapid expansion of the known structural space for generating high quality template-based models. Our approach generalizes to other evolutionarily-related, short, cysteine-rich venoms of interest. Overall, we present and validate an approach for venom structure modeling and experimental guidance and employ it to produce a 290%-larger library of approximate conotoxin structures for HTS. We also provide a set of ranked conotoxin sequences for experimental structure determination to further expand this library.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Surface structure of linear nanopores in amorphous silica: Comparison of properties for different pore generation algorithms

In this work, we compare the surface structure of linear nanopores in amorphous silica (a-SiO 2 ) for different versions of “pore drilling” algorithms (where the pores are generated by the removal of atoms from the preformed bulk a-SiO 2 ) and for “cylindrical resist” algorithms (where a-SiO 2 is formed around a cylindrical exclusion region). After adding H to non-bridging O, the former often results in a moderate to high density of surface silanol groups, whereas the latter produces a low density. The silanol surface density for pore drilling can be lowered by a final dehydroxylation step, and that for the cylindrical resist approach can be increased by a final hydroxylation step. In this respect, the two classes of algorithms are complementary. We focus on the characterization of the chemical structure of the pore surface, decomposing the total silanol density into components corresponding to isolated and vicinal mono silanols and geminal silanols. The final dehyroxylation and hydroxylation steps can also be tuned to better align some of these populations with the target experimental values.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Terahertz Chiral Metamaterials Enabling Broadband Polarization Conversion Using Polarization Guiding Effect

Polarization control plays a vital role in terahertz (THz) photonics, enabling a wide range of applications from imaging and spectroscopy to sensing and wireless communication. However, conventional polarization control methods at THz frequencies are limited by narrow operational bandwidths and excessive absorption losses. In this work, we present a broadband THz polarization control based on the polarization guiding effect. We design and fabricate a THz polarization rotator capable of rotating incident linear polarization by 90°. The device consists of 24 twistingly stacked silicon–air metagrating layers that introduce a large degree of form birefringence, with each metagrating layer being 280 µm thick and sequentially twisted by 3.75°. Numerical simulations using the Berreman 4 × 4 method predict broadband operation of the device. Experimental validation using THz time-domain spectroscopy confirms efficient and broadband 90° polarization rotation from 0.2 to 1.25 THz. Based on this concept, we further propose THz Q-plates for the generation of broadband structured vector beams with radial and azimuthal polarization states. This work offers a scalable, material-agnostic platform for advanced THz polarization manipulation and vector beam engineering, opening new pathways for next-generation THz photonic devices.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Analysis of the linear and nonlinear stability of Alfven eigenmodes and fish-bones in JET DT discharges: mode identification and shear flows generation

The plasma in future nuclear fusion reactors will be heated by neutral beam injectors (NBIs) and high frequency electromagnetic waves as well as fusion born alpha particles. Energetic particles (EPs), with energies up to two orders of magnitude larger than the thermal plasma, can trigger EP driven modes and induce harmful EP losses, reducing the plasma heating efficiency and the economical viability of the reactor. The present study is dedicated to analyze the Alfven Eigenmode (AE) activity in JET D–T discharges, the closest experiment to reactor-like operation performed until now. There, EP driven modes are induced by the combined effect of tangential NBIs and ion cyclotron resonance heating (ICRH) driven EP. Linear and nonlinear simulations are performed with the gyro-fluid FAR3d code to analyze the AE activity observed in the discharge 99896. The linear simulations reproduce the unstable n = 3 to 5 toroidal AEs (TAE) at the inner plasma region observed in the experiment, triggered by highly energetic passing deuterium populations injected by the tangential NBIs, further accelerated by the effect of the ICRH up to 1 MeV. In addition, fish-bones triggered by energetic trapped hydrogen induced by the ICRH are also reproduced. On the other hand, the alpha particles density is too small to destabilize AEs in the experiment. Nonetheless, increasing artificially the alpha density by one order of magnitude, an n = 1 beta induced AE can be destabilized in the inner plasma region. Nonlinear simulations indicate the generation of zonal structures during the AE/fish-bone saturation phase. TAE and fish-bones causes a rather weak increase of the passing D and trapped H EP (around 2%), respectively. Shear flows and zonal currents are generated during the saturation of TAE and fish-bones. Nonlinear simulations performed for D–T and pure deuterium thermal plasma indicate AE/fish-bone activity is weaker and shear flows are less intense in the pure deuterium case, trends consistent with the experimental observations that also indicates a deterioration of the thermal plasma confinement. Therefore, both numerical studies and experimental evidence indicate the generation of shear flows by AE/fish-bones could be connected with an improvement of the thermal plasma confinement.

AE↗
DOE OSTI2026

Cooperative Education

Los Alamos National Laboratory (LANL) is a multidisciplinary national laboratory that conducts research and development in national security, engineering, materials science, computational modeling, and advanced manufacturing. The laboratory develops innovative technologies to address complex scientific and engineering challenges. This project focuses on the development and evaluation of high-performance absorbing structures through computational design, simulation, and engineering analysis. Absorbing structures are used in applications where damage mitigation, structural protection, and material efficiency are critical performance requirements. The increasing demand for lightweight, high-strength, and highly efficient structural systems has created a need for improved design methodologies capable of maximizing absorption while minimizing weight and material usage. The project utilizes advanced engineering software, including 3D CAD software and FEA, to generate and optimize structural concepts. Computational simulations are performed to evaluate structural behavior under loading conditions, while mathematical analyses are conducted using Python-based tools as well as established analytical equations from material and structural mechanics. The project benefits LANL by supporting the development of advanced design methodologies and improving the understanding of material and structural performance. During the internship term, a significant portion of the design development, simulation, and data analysis activities will be completed. Success of the project depends on collaboration among engineering mentors and technical staff members. Work will be conducted at Los Alamos National Laboratory using laboratory computing resources and engineering software.

42 ENGINEERING↗
DOE OSTI2023

Aligned fields double copy to Kerr-NUT-(A)dS

We find Abelian gauge fields that double copy to a large class of black hole spacetimes with spherical horizon topology known as the Kerr-NUT-(A)dS family. Using a multi-Kerr-Schild prescription, we extend the previously-known double copy structure for arbitrarily rotating general dimension black holes, to include NUT charges and an arbitrary cosmological constant. In all cases, these single copy gauge fields are ‘aligned fields’, because their nonzero components align with the principal tensor which generates the Killing structure of the spacetime. In five dimensions, we additionally derive the same single-copy field strengths via the Weyl double copy procedure.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

RNA language models predict mutations that improve RNA function

Structured RNA lies at the heart of many central biological processes, from gene expression to catalysis. RNA structure prediction is not yet possible due to a lack of high-quality reference data associated with organismal phenotypes that could inform RNA function. We present GARNET (Gtdb Acquired RNa with Environmental Temperatures), a new database for RNA structural and functional analysis anchored to the Genome Taxonomy Database (GTDB). GARNET links RNA sequences to experimental and predicted optimal growth temperatures of GTDB reference organisms. Using GARNET, we develop sequence- and structure-aware RNA generative models, with overlapping triplet tokenization providing optimal encoding for a GPT-like model. Leveraging hyperthermophilic RNAs in GARNET and these RNA generative models, we identify mutations in ribosomal RNA that confer increased thermostability to the Escherichia coli ribosome. The GTDB-derived data and deep learning models presented here provide a foundation for understanding the connections between RNA sequence, structure, and function.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Optimizing group structures using hierarchical division

Creating group structures with few groups that give low errors is a difficult problem in reactor analysis. In recent years, automated optimization techniques have been applied to this task. We continue this trend by applying the hierarchical division algorithm to generate optimized group structures that minimize a cost function. At each stage, the algorithm adds a single group boundary to an existing group structure, dividing one group into two to increase the resolution of the group structure. The location of the added boundary is the one that gives the lowest error over all possible new boundary locations. Our implementation requires a beginning group structure, a set of candidate new boundary locations, and a set of reference reaction rates. As a proof of concept, we used WIMS-69 as the initial group structure, XMAS-172 as the ending group structures, and a 344-group reference group structure. Testing on two simple, homogenized reactor problems, we found that hierarchical division was able to reduce the error by a factor of around 5 with an increase of only 15% in the number of groups. Because hierarchical division can get stuck in local minima, it often reaches a plateau in its error reduction capability as many groups are added. Nevertheless, we find hierarchical division has strong potential to make good group structures into great group structures at a modest increase in computational cost. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2026

RCSB protein data Bank: Next‐generation advanced search for exploration of experimental structures and computed structure models

Abstract The Protein Data Bank (PDB), established in 1971, is the primary global, open‐access archive for experimentally determined 3D macromolecular structures (proteins, RNA, DNA). The research‐focused RCSB.org web‐portal provides access to these data alongside more than one million machine‐learning‐predicted structure models, greatly expanding the available structural landscape. Rapid growth of both experimental and computational structures has increased the need for powerful yet accessible search tools that serve a broad and diverse scientific community. Herein, we describe a redesigned RCSB Protein Data Bank RCSB.org Advanced Search capability that supports intuitive discovery of 3D structures through a unified interface. This interface integrates annotation‐, sequence‐, and 3D structure‐based searches, embeds an interactive 3D viewer, and incorporates curated biological knowledge, such as catalytic site definitions from Mechanism and Catalytic Site Atlas and ligand‐guided structural motifs, for constructing geometry‐driven queries. A new Chemical Search tool allows definition of chemical queries via an integrated drawing tool or standard identifiers, seamlessly combining them with annotation filters. By allowing query definition directly within spatial and chemical contexts, these search interfaces reduce the need for detailed knowledge of residue numbering, chain identifiers, or external cheminformatics software. This capability enables efficient exploration of structures, chemical diversity, and structure–function relationships across all life domains. The redesigned interfaces can be accessed directly at rcsb.org/search/advanced for Advanced Search and rcsb.org/search/chemical for Chemical Search.

Rose, Yana [Research Collaboratory for Structural ↗
DOE OSTI2021

Controlling Amphiphilic Polymer Folding beyond the Primary Structure with Protein-Mimetic Di(Phenylalanine)

While methods for polymer synthesis have proliferated, their functionality pales in comparison to natural biopolymers–strategies are limited for building the intricate network of noncovalent interactions necessary to elicit complex, protein-like functions. Using a bioinspired di(phenylalanine) acrylamide (FF) monomer, we explored the impact of various noncovalent interactions in generating ordered assembled structures. Amphiphilic copolymers were synthesized that exhibit β-sheet-like local structure upon collapsing into single-chain assemblies in aqueous environments. Here, the systematic analysis of a series of amphiphilic copolymers illustrated that the global collapse is primarily driven by hydrophobic forces. Hydrogen-bonding and aromatic interactions stabilize local structure, as β-sheet-like interactions were identified via circular dichroism and thioflavin T fluorescence. Similar analysis of phenylalanine (F) and alanine-phenylalanine acrylamide (AF) copolymers found that distancing the aromatic residue from the polymer backbone is sufficient to induce β-sheet-like local structure akin to the FF copolymers; however, the interactions between AF subunits are less stable than those formed by FF. Further, hydrogen-bond donating hydrophilic monomers disrupt internal structure formed by FF within collapsed assemblies. Collectively, these results illuminate design principles for the facile incorporation of multiple facets of protein-mimetic, higher-order structure within folded synthetic polymers.

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

Sustainable materials acceleration platform reveals stable and efficient wide-bandgap metal halide perovskite alloys

The vast chemical space of emerging semiconductors, like metal halide perovskites, and their varied requirements for semiconductor applications have rendered trial-and-error environmentally unsustainable. Here, in this work, we demonstrate RoboMapper, a materials acceleration platform (MAP), that achieves 10-fold research acceleration by formulating and palletizing semiconductors on a chip, thereby allowing high-throughput (HT) measurements to generate quantitative structure-property relationships (QSPRs) considerably more efficiently and sustainably. We leverage the RoboMapper to construct QSPR maps for the mixed ion FA 1-y Cs y Pb(I 1-x Br x ) 3 halide perovskite in terms of structure, bandgap, and photostability with respect to its composition. We identify wide-bandgap alloys suitable for perovskite-Si hybrid tandem solar cells exhibiting a pure cubic perovskite phase with favorable defect chemistry while achieving superior stability at the target bandgap of ~1.7 eV. RoboMapper’s palletization strategy reduces environmental impacts of data generation in materials research by more than an order of magnitude, paving the way for sustainable data-driven materials research.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Energetics and Structure of Ag–Water Clusters Formed in Mordenite

Zeolite-supported Ag 0 clusters have broad applications from catalysis to medicine, necessitating a mechanistic understanding of the formation of Ag 0 clusters in situ. Density functional theory (DFT) simulations have been performed on silver, water, and silver–water clusters in silica mordenite (Si-MOR), to identify the role of the confinement on the structure and energetics of Ag 0 cluster formation. The most favorable binding energy in the 12-membered ring (MR) pore of the Si-MOR is a 10–15-atom Ag 0 cluster. Computational pair distribution function (PDF) data indicates that the Ag 0 and Ag 0 –H 2 O clusters formed in vacuum versus in Si-MOR exhibit structural differences. Additionally, when the Ag 0 cluster is confined, the density decreases and the surface area increases, hypothesized to be due to the limiting geometry of the 12-MR main channel. An energetic drive toward formation of larger Ag 0 clusters was also identified, with hydrated silver atoms generating higher energy structures. In conclusion, this work identifies mechanistic and structural insight into the role of nanoconfinement on formation of Ag 0 clusters in mordenite.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Magnetic Energy Release, Plasma Dynamics, and Particle Acceleration in Relativistic Turbulent Magnetic Reconnection

In strongly magnetized astrophysical plasma systems, magnetic reconnection is believed to be the primary process during which explosive energy release and particle acceleration occur, leading to significant high-energy emission. Past years have witnessed active development of kinetic modeling of relativistic magnetic reconnection, supporting this magnetically dominated scenario. A much less explored issue in studies of relativistic reconnection is the consequence of three-dimensional dynamics, where turbulent structures are naturally generated as various types of instabilities develop. This paper presents a series of three-dimensional, fully kinetic simulations of relativistic turbulent magnetic reconnection (RTMR) in positron–electron plasmas with system domains much larger than kinetic scales. Our simulations start from a force-free current sheet with several different modes of long-wavelength magnetic field perturbations, which drive additional turbulence in the reconnection region. Because of this, the current layer breaks up and the reconnection region quickly evolves into a turbulent layer filled with coherent structures such as flux ropes and current sheets. Additionally, we find that plasma dynamics in RTMR is vastly different from its 2D counterpart in many aspects. The flux ropes evolve rapidly after their generation, and can be completely disrupted by the secondary kink instability. This turbulent evolution leads to superdiffusive behavior of magnetic field lines as seen in MHD studies of turbulent reconnection. Meanwhile, nonthermal particle acceleration and the timescale for energy release can be very fast and do not depend strongly on the turbulence amplitude. Additionally, the main acceleration mechanism is a Fermi-like acceleration process supported by the motional electric field, whereas the nonideal electric field acceleration plays a subdominant role. We also discuss possible observational implications of three-dimensional RTMR in high-energy astrophysics.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Updimensioning strategy derived from synthetic equiaxed grain structures for approximating 3D grain size distributions from 2D visualizations with 1D parameters

We generated synthetic equiaxed grain structures using computer graphics software to explore the relationship between various grain size determination methods and true three-dimensional (3D) grain diameters. Mirroring grain measurement techniques, the synthetic 3D grain structures are imaged as 2D micrographs which are measured to yield 1D grain size parameters. Synthetic grain structures provide data at a mass scale and permit exploration of both polished and fractured surface micrographs, revealing one-to-one correspondence between exposed 2D grain cross-sections and individual 3D grains. Analysis of this correspondence yielded a procedure to approximate 3D equiaxed grain size and volume distributions based on the mode of the 2D fractograph grain size distribution. The 3D approximation procedure is shown to be less susceptible to different imaging conditions that affect small, undiscernible grains compared to the standard planimetric and linear intercept methods, which by design also tend to underestimate the 3D grain diameter. The procedure requires larger sample sizes to lower variance and a deeper analysis which could become more practical with machine learning (ML) models for grain boundary segmentation, which synthetic grain structures can help train. This work lays the foundation for analyzing other grain distributions such as columnar and composite grains in similar depth.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗