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Results for “structural reconstruction”

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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

A Mo-anode-based in-house source for small-angle X-ray scattering measurements of biological macromolecules

We demonstrate the use of a molybdenum-anode-based in-house small-angle X-ray scattering (SAXS) setup to study biological macromolecules in solution. Our system consists of a microfocus X-ray tube delivering a highly collimated flux of 2.5 × 10{sup 6} photons/s at a beam size of 1.2 × 1.2 mm{sup 2} at the collimation path exit and a maximum beam divergence of 0.16 mrad. The resulting observable scattering vectors q are in the range of 0.38 Å{sup −1} down to 0.009 Å{sup −1} in SAXS configuration and of 0.26 Å{sup −1} up to 5.7 Å{sup −1} in wide-angle X-ray scattering (WAXS) mode. To determine the capabilities of the instrument, we collected SAXS data on weakly scattering biological macromolecules including proteins and a nucleic acid sample with molecular weights varying from ∼12 to 69 kDa and concentrations of 1.5–24 mg/ml. The measured scattering data display a high signal-to-noise ratio up to q-values of ∼0.2 Å{sup −1} allowing for an accurate structural characterization of the samples. Moreover, the in-house source data are of sufficient quality to perform ab initio 3D structure reconstructions that are in excellent agreement with the available crystallographic structures. In addition, measurements for the detergent decyl-maltoside show that the setup can be used to determine the size, shape, and interactions (as characterized by the second virial coefficient) of detergent micelles. This demonstrates that the use of a Mo-anode based in-house source is sufficient to determine basic geometric parameters and 3D shapes of biomolecules and presents a viable alternative to valuable beam time at third generation synchrotron sources.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Characterizing and Mitigating Intraday Variability: Reconstructing Source Structure in Accreting Black Holes with mm-VLBI

The extraordinary physical resolution afforded by the Event Horizon Telescope has opened a window onto the astrophysical phenomena unfolding on horizon scales in two known black holes, M87* and Sgr A*. However, with this leap in resolution has come a new set of practical complications. Sgr A* exhibits intraday variability that violates the assumptions underlying Earth aperture synthesis, limiting traditional image reconstruction methods to short timescales and data sets with very sparse (u, v) coverage. We present a new set of tools to detect and mitigate this variability. We develop a data-driven, model-agnostic procedure to detect and characterize the spatial structure of intraday variability. This method is calibrated against a large set of mock data sets, producing an empirical estimator of the spatial power spectrum of the brightness fluctuations. We present a novel Bayesian noise modeling algorithm that simultaneously reconstructs an average image and statistical measure of the fluctuations about it using a parameterized form for the excess variance in the complex visibilities not otherwise explained by the statistical errors. These methods are validated using a variety of simulated data, including general relativistic magnetohydrodynamic simulations appropriate for Sgr A* and M87*. We find that the reconstructed source structure and variability are robust to changes in the underlying image model. We apply these methods to the 2017 EHT observations of M87*, finding evidence for variability across the EHT observing campaign. The variability mitigation strategies presented are widely applicable to very long baseline interferometry observations of variable sources generally, for which they provide a data-informed averaging procedure and natural characterization of inter-epoch image consistency.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Manipulating Band Structure through Reconstruction of Binary Metal Sulfide for High‐Performance Thermoelectrics in Solution‐Synthesized Nanostructured Bi 13 S 18 I 2

Abstract Reconstructing canonical binary compounds by inserting a third agent can significantly modify their electronic and phonon structures. Therefore, it has inspired the semiconductor communities in various fields. Introducing this paradigm will potentially revolutionize thermoelectrics as well. Using a solution synthesis, Bi 2 S 3 was rebuilt by adding disordered Bi and weakly bonded I. These new structural motifs and the altered crystal symmetry induce prominent changes in electrical and thermal transport, resulting in a great enhancement of the figure of merit. The as‐obtained nanostructured Bi 13 S 18 I 2 is the first non‐toxic, cost‐efficient, and solution‐processable n‐type material with z T =1.0.

Xu, Biao↗
DOE OSTI2021

Electronic structure of rhombohedral Cr X 3 ( X = Br, Cl, I) van der Waals crystals

We perform a comprehensive analysis of both the chemical and correlated electronic structure reconstruction of rhombohedral Cr X 3 (X = Br, Cl, I) van der Waals bulk crystals. Using the generalized gradient approximation (GGA) plus dynamical mean-field theory we explicitly demonstrate the importance of local dynamical correlations for a consistent understanding of emergent Kondo quasiparticles and Mott localized electronic states, showing the interplay between material-dependent one-electron GGA line-shape and multiorbital electronic interactions. To probe the correlated paramagnetic electronic state we performed x-ray absorption spectroscopy measurements for CrCl 3 and CrBr 3 bulk crystals. Furthermore, our correlated many-body study is relevant to understanding the electronic structure reconstruction of paramagnetic Cr-trihalide crystals and should be widely applicable to other van der Waals magnetic materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRSDate not supplied

Ascent Aborts 2 Flight, Reconstruction of Structural Dynamics (Couple Loads Transients)

- This work describes the elements of AA2 post-flight data analysis, couple loads analysis, and comparisons of the flight data with the results of analytical methods transiently. - The measured transient responses ranged from rigid body frequencies (zero Hz) to 150 Hz. - The analytical methods consisted of defining and determining all forcing functions, i.e., buffet, aerodynamics, thrusts from the abort motor and the carrier lunch vehicle motor, and the initial conditions at pre-separation. - Mathematical models representing the mechanics of Orion abort is relatively complex because 1) two motors (carrier’s and LAS’s) are operating at the same time at pre-separation, and 2) the separation occurs in atmosphere. - Other challenges consist of determining the aerodynamics with plume-on condition at every millisecond of the flight ranging from transonic to supersonic (i.e., Mach 1.1 to Mach 1.6), and defining the mechanics of separation of LAS from the launch vehicle.

Launch Vehicle↗
NASA NTRS2016

Full-Field Reconstruction of Structural Deformations and Loads from Measured Strain Data on a Wing Using the Inverse Finite Element Method

A study was undertaken to investigate the measurement of wing deformation and internal loads using measured strain data. Future aerospace vehicle research depends on the ability to accurately measure the deformation and internal loads during ground testing and in flight. The approach uses the inverse Finite Element Method (iFEM). The iFEM is a robust, computationally efficient method that is well suited for real-time measurement of real-time structural deformation and loads. The method has been validated in previous work, but has yet to be applied to a large-scale test article. This work is in preparation for an upcoming loads test of a half-span test wing in the Flight Loads Laboratory at the National Aeronautics and Space Administration Armstrong Flight Research Center (Edwards, California). The method has been implemented into an efficient MATLAB® (The MathWorks, Inc., Natick, Massachusetts) code for testing different sensor configurations. This report discusses formulation and implementation along with the preliminary results from a representative aerospace structure. The end goal is to investigate the modeling and sensor placement approach so that the best practices can be applied to future aerospace projects.

Finite element↗
DOE OSTI2026

Confinement Reconstruction Unlocks Stable Ru Single Atom-Doped IrO x Anodes for Long-Term High-Rate CO 2 Electrolysis

IrO 2 is a commonly employed anode catalyst for CO 2 electrolysis in membrane electrode assembly (MEA) systems. However, under high current densities, its structural reconstruction leads to activity loss and stability degradation, limiting the industrial viability of CO 2 electrolysis. In this work, we demonstrated a confinement reconstruction strategy to precisely regulate the structural evolution during electrolysis. Ethylene glycol serves as a structural modulator, protecting the catalyst surface, suppressing soluble species formation, and promoting ordered structural evolution. Single-atom Ru acts as a stability enhancer, forming robust Ir–O–Ru bridging structures that facilitate an ordered transformation from a 4-fold [RuO 4 ]/[IrO 4 ] to a 6-fold symmetry [RuO 6 ]/[IrO 6 ] octahedral framework, thereby enhancing structural rigidity and long-term stability. As a result, in MEA-based CO 2 electrolysis, the catalyst achieves a stable operation at 200 mA cm –2 for 480 h, maintaining a CO selectivity above 80%. Theoretical calculations further elucidate that the enhanced stability originates from the suppression of oxygen vacancy formation, making the lattice-oxygen-mediated mechanism (LOM) potentially less favorable. This work provides insights into the structural evolution of the OER catalysts under high-current-density conditions, paving the way for large-scale CO 2 electrolysis commercialization.

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

Deterministic Fabrication of Large-Area, High-Crystallinity Oxide Moiré Superlattices

Oxide twistronics extends moiré engineering beyond van der Waals materials, offering a promising platform for accessing emergent interfacial phenomena arising from the strong coupling of lattice, charge, and orbital degrees of freedom in complex oxides. However, deterministic fabrication of high-crystallinity oxide moiré superlattices over large lateral dimensions remains challenging due to the three-dimensional bonding network of oxides. Here, we demonstrate a scalable, generalized fabrication strategy that enables the formation of high-crystallinity oxide moiré superlattices with clean, chemically bonded interfaces and precisely controlled twist angles down to nominal values of 0.1°, achieving subdegree twist-angle accuracy across large contiguous lateral dimensions approaching the millimeter scale. Using NaNbO3 as a model system, we show that the resulting interlayer coupling drives pronounced structural reconstruction that modifies both the phase structure and ferroelectric domain configuration. Synchrotron-based X-ray 3D reciprocal space mapping reveals the emergence of a single-phase state in twisted bilayers, in contrast to the mixed-phase structure observed in single-layer membranes prior to twist assembly. The structural signatures are further consistent with gradual lattice rotation distributed along the thickness direction that may accommodate interfacial shear strain, distinct from reconstruction observed in van der Waals moiré systems which primarily occurs through in-plane stacking rearrangement. This collective lattice response is correlated with twist-dependent nanoscale electromechanical modulations observed by piezoresponse force microscopy. These results establish a scalable materials platform for oxide twistronics and support the implementation of twist-engineered functionalities in practical, macroscale device architectures.

Ghanbari, Reza [North Carolina State University (N↗
DOE OSTI2020

Refinement for single-nanoparticle structure determination from low-quality single-shot coherent diffraction data

With the emergence of X-ray free-electron lasers, it is possible to investigate the structure of nanoscale samples by employing coherent diffractive imaging in the X-ray spectral regime. In this work, we developed a refinement method for structure reconstruction applicable to low-quality coherent diffraction data. The method is based on the gradient search method and considers the missing region of a diffraction pattern and the small number of detected photons. We introduced an initial estimate of the structure in the method to improve the convergence. The present method is applied to an experimental diffraction pattern of an Xe cluster obtained in an X-ray scattering experiment at the SPring-8 Angstrom Compact free-electron LAser (SACLA) facility. It is found that the electron density is successfully reconstructed from the diffraction pattern with a large missing region, with a good initial estimate of the structure. The diffraction pattern calculated from the reconstructed electron density reproduced the observed diffraction pattern well, including the characteristic intensity modulation in each ring. Our refinement method enables structure reconstruction from diffraction patterns under difficulties such as missing areas and low diffraction intensity, and it is potentially applicable to the structure determination of samples that have low scattering power.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Tunable Lattice Reconstruction, Triangular Network of Chiral One-Dimensional States, and Bandwidth of Flat Bands in Magic Angle Twisted Bilayer Graphene

The interplay between interlayer van der Waals interaction and intralayer lattice distortion can lead to structural reconstruction in slightly twisted bilayer graphene (TBG) with the twist angle being smaller than a characteristic angle θ c . Experimentally, the θ c is demonstrated to be very close to the magic angle (θ≈1.08°). Here we address the transition between reconstructed and unreconstructed structures of the TBG across the magic angle by using scanning tunneling microscopy (STM). Our experiment demonstrates that both structures are stable in the TBG around the magic angle. By using a STM tip, we show that the two structures can be changed to each other and a triangular network of chiral one-dimensional states hosted by domain boundaries can be switched on and off. Consequently, the bandwidth of the flat band, which plays a vital role in the emergent strongly correlated states in the magic angle TBG, is tuned. This provides an extra control knob to manipulate the exotic electronic states of the TBG near the magic angle.

1-dimensional systems↗
DOE OSTI2021

DNCON2_Inter: predicting interchain contacts for homodimeric and homomultimeric protein complexes using multiple sequence alignments of monomers and deep learning

Deep learning methods that achieved great success in predicting intrachain residue-residue contacts have been applied to predict interchain contacts between proteins. However, these methods require multiple sequence alignments (MSAs) of a pair of interacting proteins (dimers) as input, which are often difficult to obtain because there are not many known protein complexes available to generate MSAs of sufficient depth for a pair of proteins. In recognizing that multiple sequence alignments of a monomer that forms homomultimers contain the co-evolutionary signals of both intrachain and interchain residue pairs in contact, we applied DNCON2 (a deep learning-based protein intrachain residue-residue contact predictor) to predict both intrachain and interchain contacts for homomultimers using multiple sequence alignment (MSA) and other co-evolutionary features of a single monomer followed by discrimination of interchain and intrachain contacts according to the tertiary structure of the monomer. We name this tool DNCON2_Inter. Allowing true-positive predictions within two residue shifts, the best average precision was obtained for the Top-L/10 predictions of 22.9% for homodimers and 17.0% for higher-order homomultimers. In some instances, especially where interchain contact densities are high, DNCON2_Inter predicted interchain contacts with 100% precision. We also developed Con_Complex, a complex structure reconstruction tool that uses predicted contacts to produce the structure of the complex. Using Con_Complex, we show that the predicted contacts can be used to accurately construct the structure of some complexes. Our experiment demonstrates that monomeric multiple sequence alignments can be used with deep learning to predict interchain contacts of homomeric proteins.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

StructureDistiller: Structural relevance scoring identifies the most informative entries of a contact map

Protein folding and structure prediction are two sides of the same coin. Contact maps and the related techniques of constraint-based structure reconstruction can be considered as unifying aspects of both processes. We present the Structural Relevance (SR) score which quantifies the information content of individual contacts and residues in the context of the whole native structure. The physical process of protein folding is commonly characterized with spatial and temporal resolution: some residues are Early Folding while others are Highly Stable with respect to unfolding events. We employ the proposed SR score to demonstrate that folding initiation and structure stabilization are subprocesses realized by distinct sets of residues. The example of cytochrome c is used to demonstrate how StructureDistiller identifies the most important contacts needed for correct protein folding. This shows that entries of a contact map are not equally relevant for structural integrity. The proposed StructureDistiller algorithm identifies contacts with the highest information content; these entries convey unique constraints not captured by other contacts. Identification of the most informative contacts effectively doubles resilience toward contacts which are not observed in the native contact map. Furthermore, this knowledge increases reconstruction fidelity on sparse contact maps significantly by 0.4 Å.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2016

MO-FG-CAMPUS-IeP2-04: Multiple Penalties with Different Orders for Structure Adaptive CBCT Reconstruction

Purpose: To combine total variation (TV) and Hessian penalty in a structure adaptive way for cone-beam CT (CBCT) reconstruction. Methods: TV is a widely used first order penalty with good ability in suppressing noise and preserving edges but leads to the staircase effect in regions with smooth intensity transition. The second order Hessian penalty can effectively suppress the staircase effect with extra cost of blurring object edges. To take the best of both penalties we proposed a novel method to combine both for CBCT reconstruction in a structure adaptive way. The proposed method adaptively determined the weight of each penalty according to the geometry of local regions. An specially-designed exponent term with image gradient involved was used to characterize the local geometry such that the weights for Hessian and TV were 1 and 0 respectively at uniform local regions and 0 and 1 at edge regions. For other local regions the weights varied from 0 to 1. The objective functional was minimized using the majorzationminimization approach. We evaluated the proposed method on a modified 3D shepp-logan and a CatPhan 600 phantom. The full-width-at-halfmaximum (FWHM) and contrast-to-noise (CNR) were calculated. Results: For 3D shepp-logan the reconstructed images using TV had an obvious staircase effect while those using the proposed method and Hessian preserved the smooth transition regions well. FWHMs of the proposed method TV and Hessian penalty were 1.75 1.61 and 3.16 respectively, indicating that both TV and the proposed method is able to preserve edges. For CatPhan 600 CNR values of the proposed method were similar to those of TV and Hessian. Conclusion: The proposed method retains favorable properties of TV like preserving edges and also has the ability in better preserving gradual transition structure as Hessian does. All methods performs similarly in suppressing noise. This work was supported in part by National Natural Science Foundation of China (NNSFC) under Grant Nos.60971112 and 61375018 grants from the Cancer Prevention and Research Institute of Texas (RP130109 and RP110562-P2) National Institute of Biomedical Imaging and Bioengineering (R01 EB020366) and a grant from the American Cancer Society (RSG-13-326-01-CCE).

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

Examination of nucleon distribution with Bayesian imaging for isobar collisions

Relativistic collision of isobaric systems is found to be valuable in differentiating the nucleon distributions for nuclei with the same mass number. In recent contrast experiment of $^{96}_{44}$Ru + $^{96}_{44}$Ru versus $^{96}_{40}$Zr + $^{96}_{40}$Zr collisions at $\sqrt{s_{NN}}$ = 200 GeV, the ratios of multiplicity distribution, elliptic flow, triangular flow, and radial flow are precisely measured and found to be significantly different from unity, indicating the difference in the shapes of the isobar pair. Here, in this work, we investigate the feasibility of nuclear structure reconstruction from heavy-ion collision observables. We perform Bayesian Inference with employing the Monte-Carlo Glauber model as an estimator of the mapping from nuclear structure to the final state observables and to provide the mock data for reconstruction. By varying combination of observables included in the mock data, we find it plausible to infer Woods–Saxon parameters from the observables. We also observe that single-system multiplicity distribution for the isobar system, rather than their ratio, is crucial to simultaneously determine the nuclear structure for the isobar system.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Transferable dispersion-aware machine learning interatomic potentials for multilayer transition metal dichalcogenide heterostructures

Stacking atomically thin transition metal dichalcogenides (TMDs) into heterostructures enables exploration of exotic quantum phases, particularly through twist-angle-controlled moiré superlattices. These structures exhibit novel electronic and optical behaviors driven by atomic-scale structural reconstruction. However, studying such systems with DFT is computationally demanding due to their large unit cells and van der Waals (vdW) interactions between layers. To address this, we develop a transferable neural network potential (NNP) that includes long-range vdW corrections up to 12Å with minimal overhead. Trained on vdW-corrected DFT data for Mo- and W-based TMDs with S, Se, and Te, the NNP accurately models monolayers, bilayers, heterostructures, and their interaction with h-BN substrates. It reproduces equilibrium structures, energy landscapes, phonon dispersions, and matches experimental atomic reconstructions in twisted WS2 and MoS2/WSe2 systems. We demonstrate that our NNP achieves DFT-level accuracy and high computational efficiency, enabling large-scale simulations of TMD-based moiré superlattices both with and without substrates.

materials for energy and catalysis↗
DOE OSTI2022

Strong Structural and Electronic Coupling in Metavalent PbS Moiré Superlattices

Moiré superlattices are twisted bilayer materials in which the tunable interlayer quantum confinement offers access to new physics and novel device functionalities. Previously, moiré superlattices were built exclusively using materials with weak van der Waals interactions, and synthesizing moiré superlattices with strong interlayer chemical bonding was considered to be impractical. Here, in this study, using lead sulfide (PbS) as an example, we report a strategy for synthesizing moiré superlattices coupled by strong chemical bonding. We use water-soluble ligands as a removable template to obtain free-standing ultrathin PbS nanosheets and assemble them into direct-contact bilayers with various twist angles. Atomic-resolution imaging shows the moiré periodic structural reconstruction at the superlattice interface due to the strong metavalent coupling. Electron energy loss spectroscopy and theoretical calculations collectively reveal the twist-angle-dependent electronic structure, especially the emergent separation of flat bands at small twist angles. The localized states of flat bands are similar to well-arranged quantum dots, promising an application in devices. This study opens a new door to the exploration of deep energy modulations within moiré superlattices alternative to van der Waals twistronics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

OH PLIF Visualization of an Optically Accessible Rotating Detonation Combustor

OH PLIF imaging has been successfully conducted within an optically accessible race- track shaped rotating detonation combustor. The OH PLIF images taken in this study corroborate the overall flow field structure reconstructed from previous OH* chemilumi- nescence studies conducted on the same combustor. However, the increased spatial and temporal resolution achieved with the OH PLIF technique allowed for the identification of previously unknown structures present in the detonation wave and its wake. These struc- tures appear as non-uniformities in the OH PLIF signal throughout the channel. Smaller scale structures range from variations in light intensity all the way to seemingly unburnt gas pockets passing through the detonation wave, suggesting non uniform reaction across the propagating detonation wave. Also present in the flow is a relatively large structure, consisting of a dark band surrounded by regions of higher OH intensity that trails the detonation wave. This band is hypothesized to be a result of the effect of secondary waves on the injection system and subsequent fill region composition stratification. Both of these flow structures represent potential avenues for performance loss through off-design mixing and heat release being uncoupled from the detonation wave.

Chacon, Fabian↗