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At least 163 records · Page 9

NeuDiff Agent: a governed AI workflow for single-crystal neutron crystallography

Large-scale facilities increasingly face analysis and reporting latency as a limiting step in scientific throughput, particularly for structural studies that require iterative reduction, integration, refinement and validation. To improve the time to result and analysis efficiency, NeuDiff Agent is introduced as a governed, tool-using AI workflow for TOPAZ at the Spallation Neutron Source. NeuDiff Agent takes instrument data through reduction, integration, refinement and validation to a validated crystal structure and a publication-ready CIF. NeuDiff Agent coordinates established crystallographic tools under explicit governance by restricting actions to allowlisted tools, enforcing fail-closed verification gates at key workflow boundaries, and capturing complete provenance for inspection, auditing and controlled replay. The present benchmark is limited to structural crystallography for periodic structures; magnetic structure analysis and incommensurate or superspace refinement are outside the scope of the current workflow. Performance is assessed using a fixed prompt protocol and repeated end-to-end runs with two large language model backends, with user and machine time partitioned and intervention burden and recovery behaviors quantified under gating. In a reference-case benchmark, NeuDiff Agent reduces wall time from 435 min (manual) to 86.5 ± 4.7 to 94.4 ± 3.5 min (4.6–5.0× faster) while producing a validated CIF with no checkCIF level A or B alerts. These results establish a practical route to deploy agentic AI in facility crystallography while preserving traceability and publication-facing validation requirements.

Xiao, Zhongcan [ORNL] (ORCID:0000000220761961)

COMET-AR User's Manual: COmputational MEchanics Testbed with Adaptive Refinement

The COMET-AR User's Manual provides a reference manual for the Computational Structural Mechanics Testbed with Adaptive Refinement (COMET-AR), a software system developed jointly by Lockheed Palo Alto Research Laboratory and NASA Langley Research Center under contract NAS1-18444. The COMET-AR system is an extended version of an earlier finite element based structural analysis system called COMET, also developed by Lockheed and NASA. The primary extensions are the adaptive mesh refinement capabilities and a new "object-like" database interface that makes COMET-AR easier to extend further. This User's Manual provides a detailed description of the user interface to COMET-AR from the viewpoint of a structural analyst.

Moas, E.

Microstructurally Strained Pyrochlore–Perovskite Biphasic Electrocatalysts for the Oxygen Evolution Reaction

Efficiency of water splitting for hydrogen production is often limited by the sluggish kinetics of multiple electronic transfers required in the heterogeneous oxygen evolution reaction (OER). Catalyst design for reducing the high OER overpotential remains a major scientific challenge. Lattice-strain engineering, a method for tuning the electronic structure and surface geometric configuration of active sites, may greatly affect the interaction between adsorbates and catalytic surfaces for high activity and stability. Here, in this study, we present the synthesis of biphasic oxides of YPrSrRuMnO x , which consists of distinct phases of Y 2 Ru 2 O 7 pyrochlore and (Pr 0.7 Sr 0.3 )MnO 3 perovskite, and the development of a suitable analytical approach to study the strain–catalytic property relationship. Linear sweep voltammetry results reveal that the biphasic oxide exhibits approximately 3.1 times greater mass activity and 2.4 times larger turnover frequency (TOF) than single-phase Y 2 Ru 2 O 7 in the 0.1 M HClO 4 electrolyte. The biphasic catalyst is also about 3 times more stable than the single-phase oxide under acidic conditions. X-ray photoelectron spectroscopy, nitrogen isotherm, and electrochemical surface area analyses indicate that the oxidation state, specific surface area, and electrochemical surface area do not cause enough difference in the observed enhancement of OER performance. We examined the effects of microstrain on electrocatalysis, originating from lattice mismatch between different phases, using three different structural models. Specifically, we compared the Williamson–Hall method, standard stress–strain analysis, and Rietveld refinement in analyzing the structure–property relationship. Strain mapping using geometric phase analysis (GPA) further revealed significant microstrain and lattice dislocations localized near phase boundaries in the biphasic oxide, in contrast to the uniform strain in single-phase materials. The results reveal that the increased microstrain correlates well with the improved OER performance, as the biphasic oxide catalyst exhibits 2–3 times greater microstrain than Y 2 Ru 2 O 7 pyrochlore.

electrocatalysts

Technology needs for high speed rotorcraft (2)

An analytical study was conducted to identify rotorcraft concepts best capable of combining a cruise speed of 350 to 450 knots with helicopter-like low speed attributes, and to define the technology advancements needed to make them viable by the year 2000. A systematic approach was used to compare the relative attributes and mission gross weights for a wide range of concepts, resulting in a downselect to the most promising concept/mission pairs. For transport missions, tilt-wing and variable diameter tilt-rotor (VDTR) concepts were found to be superior. For a military scout/attack role, the VDTR was best, although a shrouded rotor concept could provide a highly agile, low observable alternative if its weight empty fraction could be reduced. A design speed of 375 to 425 knots was found to be the maximum desirable for transport missions, with higher speed producing rapidly diminishing benefits in productivity. The key technologies that require advancement to make the tilt-wing and VDTR concepts viable are in the areas of wing and proprotor aerodynamics, efficient structural design, flight controls, refinement of the geared flap pitch control system, expansion of the speed/descent envelope, and the structural and aerodynamic tradeoffs of wing thickness and forward sweep. For the shrouded rotor, weight reduction is essential, particularly with respect to the mechanism for covering the rotor in cruise.

Scott, Mark W.

Report of the panel on lithospheric structure and evolution, section 3

The panel concluded that NASA can contribute to developing a refined understanding of the compositional, structural, and thermal differences between continental and oceanic lithosphere through a vigorous program in solid Earth science with the following objectives: determine the most fundamental geophysical property of the planet; determine the global gravity field to an accuracy of a few milliGals at wavelengths of 100 km or less; determine the global lithospheric magnetic field to a few nanoTeslas at a wavelength of 100 km; determine how the lithosphere has evolved to its present state via acquiring geologic remote sensing data over all the continents.

Chase, Clement G.

Summary of Data from the Fifth AIAA CFD Drag Prediction Workshop

Results from the Fifth AIAA CFD Drag Prediction Workshop (DPW-V) are presented. As with past workshops, numerical calculations are performed using industry-relevant geometry, methodology, and test cases. This workshop focused on force/moment predictions for the NASA Common Research Model wing-body configuration, including a grid refinement study and an optional buffet study. The grid refinement study used a common grid sequence derived from a multiblock topology structured grid. Six levels of refinement were created resulting in grids ranging from 0.64x10(exp 6) to 138x10(exp 6) hexahedra - a much larger range than is typically seen. The grids were then transformed into structured overset and hexahedral, prismatic, tetrahedral, and hybrid unstructured formats all using the same basic cloud of points. This unique collection of grids was designed to isolate the effects of grid type and solution algorithm by using identical point distributions. This study showed reduced scatter and standard deviation from previous workshops. The second test case studied buffet onset at M=0.85 using the Medium grid (5.1x106 nodes) from the above described sequence. The prescribed alpha sweep used finely spaced intervals through the zone where wing separation was expected to begin. Some solutions exhibited a large side of body separation bubble that was not observed in the wind tunnel results. An optional third case used three sets of geometry, grids, and conditions from the Turbulence Model Resource website prepared by the Turbulence Model Benchmarking Working Group. These simple cases were intended to help identify potential differences in turbulence model implementation. Although a few outliers and issues affecting consistency were identified, the majority of participants produced consistent results.

Levy, David W.

Photophoretic Propulsion Enabling Mesosphere Exploration NIAC Phase I Final Report

This Phase I report presents a comprehensive study on photophoretic flyers—innovative, ultralight, solar-powered vehicles that harness photophoretic forces generated via Knudsen pumping to achieve sustained flight in the mesosphere (50–80 km altitude). By integrating advanced materials such as nanocardboard— characterized by its extremely low areal density (~1 g/m²) and high bending stiffness—with ultrathin light-absorbing coatings, the project converts incident solar radiation directly into a directed thrust. Extensive experimental investigations, coupled with high-fidelity computational fluid dynamics (CFD) simulations using ANSYS Fluent, validate the concept across various three-dimensional geometries, including spherical, conical, and rocket-shaped configurations. These simulations bridge the gap between free-molecular and continuum flow regimes, demonstrating that optimized designs can generate lift forces sufficient to support kilogram-scale payloads even in low-pressure environments. At the heart of this innovation is the use of Knudsen pumping, where temperature gradients across porous surfaces induce directional gas flow, creating a modest overpressure that provides lift. The report introduces an analytical framework that interpolates between the well-known low-Reynolds number drag regime and the high-Reynolds number momentum theory. This model accurately predicts lift based on design parameters such as microchannel dimensions, porous wall geometry, areal density, and nozzle exit area. For instance, simulations indicate that 10-meter-scale structures with carefully engineered porous walls can achieve the necessary pressure differential to support scientifically significant payloads (~1 kg). The study also explores a hybrid propulsion approach that combines solar buoyancy with photophoretic lift. Initially, solar heating creates a buoyant force that elevates the flyer to mesospheric altitudes. Once in the optimal pressure range, the photophoretic mechanism—powered by Knudsen pumping—takes over as the primary source of lift, ensuring stable, long-duration flight. This dual-mode operation not only facilitates the deployment of photophoretic flyers but also broadens the potential applications for mesospheric exploration. In addition to propulsion, the report investigates the integration of photophoretic thrusters for trajectory control of existing research balloons in the upper stratosphere. By dynamically adjusting the nozzle orientation and controlling the flow-through velocity, these thrusters provide precise maneuverability, enabling the flyers to counteract atmospheric disturbances and adjust their flight paths in real time. For example, a photophoretic thruster approximately 7.5 by 7.5 meters in size could be unfolded below a payload gondola of a 60 million-cubic-foot zero-pressure balloon. Such a thruster can provide horizontal speed control of approximately 1 m/s using only sunlight and no moving parts (except those needed to track the Sun and control the jet direction). Importantly, photophoretic thrusters operate more efficiently at higher altitudes, which is complementary to known trajectory control techniques, such as propellers and tethered wings, which are more effective at lower altitudes. Finally, the report identifies three scientific research thrusts where mesospheric aircraft technology can have a profound impact: atmospheric tides, characterization of gravity waves, and investigation of mesospheric instabilities. Overall, the findings of this Phase I project represent a significant advancement in photophoretic propulsion technology. By demonstrating that large-scale, ultralight structures can be powered solely by solar radiation—via carefully engineered Knudsen pumping—this work lays a robust foundation for scalable, near-space flight architectures. Future refinements in material fabrication, structural optimization, and integrated trajectory control are expected to further enhance performance, paving the way for operational demonstrations that could revolutionize atmospheric science, remote sensing, and communication networks.

Knudsen Pump

Frustration-mediated crossover from long-range to short-range magnetic ordering in Y 1 – x L u x BaC o 4 O 7

The R⁢BaC⁢o 4⁢ O 7 system is a prototype geometrically frustrated magnet in which kagome planes and triangular layers of Co-O tetrahedra interleave. For R=Y, an antiferromagnetic ground state is realized due to a frustration-breaking trigonal-orthorhombic phase transition. For R = Lu, however, a long-range ordered state has rarely, if ever, been reported despite a similar symmetry-breaking transition, albeit at a significantly lower temperature. To explore this dichotomy, we present a comprehensive magnetic and structural phase diagram for Y 1-x L⁢u x BaC⁢o 4 ⁢O 7 , established through complementary neutron diffraction and magnetization measurements. Our results outline the phase evolution of the nuclear structures in response to changes in composition and temperature. Further, the temperature of the trigonal (P⁢31⁢c) to orthorhombic (Pbn⁢2 1 ) transition, T s⁢1 , decreases monotonically with increasing Lu content from 310 K for x = 0.0 to 110 K for x = 1.0. In Lu-rich compositions (0.7 ≤ x ≤ 1.0), first-order structural transitions are observed with coexisting and competing orthorhombic Pbn⁢2 1 and metastable monoclinic Cc phases. For the magnetically ordered Y-rich compositions, T- and x-dependent refinements of the magnetic structure reveal an antiferromagnetic “ribbonlike” arrangement of Co spin pairs in both the triangular and the kagome layers. A gradual suppression of long-range magnetic order is observed with increasing the Lu content, accompanied by the development of short-range magnetic correlations present in all the samples.

36 MATERIALS SCIENCE

The use of antioptimization to compare alternative structural models

Structural models are usually tested by comparing their response with that of a reference structure (an actual structure or a more refined model) to a limited number of arbitrary loads. This test is not always reliable because the loads are arbitrary. An antioptimization-based method is proposed to test structural models. This method compares a structural model with a reference model or an actual structure under the worst loading case that maximizes the error in the model. Specifically, the method identifies the loading case that maximizes the difference between the responses of two models of the same structure using optimization. This method can be used to design experiments in order to validate a structural model. It can also be applied to identify damage in a structure by determining the load that maximizes the difference in the behavior of the damaged and the intact structure. The proposed method is illustrated by applying it to a plate and an automotive structure.

Gangadharan, S. N.

Model Refinement Using Eigensystem Assignment

IA novel approach for the refinement of finite-element-based analytical models of flexible structures is presented. The proposed approach models the possible refinements in the mass, damping, and stiffness matrices of the finite element model in the form of a constant gain feedback with acceleration, velocity, and displacement measurements, respectively. Once the free elements of the structural matrices have been defined, the problem of model refinement reduces to obtaining position, velocity, and acceleration gain matrices with appropriate sparsity that reassign a desired subset of the eigenvalues of the model, along with partial mode shapes, from their baseline values to those obtained from system identification test data. A sequential procedure is used to assign one conjugate pair of eigenvalues at each step using symmetric output feedback gain matrices, and the eigenvectors are partially assigned, while ensuring that the eigenvalues assigned in the previous steps are not disturbed. The procedure can also impose that gain matrices be dissipative to guarantee the stability of the refined model. A numerical example, involving finite element model refinement for a structural testbed at NASA Langley Research Center (Controls-Structures-Interaction Evolutionary model) is presented to demonstrate the feasibility of the proposed approach.

Maghami, Peiman G.

Model Refinement Using Eigensystem Assignment

This paper presented a novel approach for the refinement of finite-element-based analytical models of flexible structures is presented. The proposed approach models the possible refinements in the mass, damping, and stiffness matrices of the finite element model in the form of a constant gain feedback with acceleration, velocity, and displacement measurements, respectively. Once, the free elements of the structural matrices have been defined, the problem of model refinement reduces to obtaining position, velocity, and acceleration gain matrices, which reassign a desired subset of the eigenvalues of the model, along with partial mode shapes, from their baseline values to those obtained from system identification test data. A sequential procedure is used to assign one self-conjugate pair of closed-loop eigenvalues at each step using symmetric output feedback gain matrices, and the closed-loop eigenvectors are partially assigned, while ensuring that the eigenvalues assigned in the previous steps are not disturbed. The procedure can also impose that gain matrices be dissipative in order to guarantee the stability of the refined model. A numerical example, involving finite element model refinement for a structural testbed at NASA Langley (CSI Evolutionary Model) is presented to demonstrate the feasibility of the proposed approach.

Maghami, Pieman G.

Technical and Economic Assessment of Span-Loaded Cargo Aircraft Concepts

The benefits are assessed of span distributed loading concepts as applied to future commercial air cargo operations. A two phased program is used to perform this assessment. The first phase consists of selected parametric studies to define significant configuration, performance, and economic trends. The second phase consists of more detailed engineering design, analysis, and economic evaluations to define the technical and economic feasibility of a selected spanloader design. A conventional all-cargo aircraft of comparable technology and size is used as a comparator system. The technical feasibility is demonstrated of the spanloader concept with no new major technology efforts required to implement the system. However, certain high pay-off technologies such as winglets, airfoil design, and advanced structural materials and manufacturing techniques need refinement and definition prior to application. In addition, further structural design analysis could establish the techniques and criteria necessary to fully capitalize upon the high degree of structural commonality and simplicity inherent in the spanloader concept.

Source record

Parallel-Vector Algorithm For Rapid Structural Anlysis

New algorithm developed to overcome deficiency of skyline storage scheme by use of variable-band storage scheme. Exploits both parallel and vector capabilities of modern high-performance computers. Gives engineers and designers opportunity to include more design variables and constraints during optimization of structures. Enables use of more refined finite-element meshes to obtain improved understanding of complex behaviors of aerospace structures leading to better, safer designs. Not only attractive for current supercomputers but also for next generation of shared-memory supercomputers.

Agarwal, Tarun R.

Structural, magnetic, optical, dielectric and electronic properties of R 2 NiIrO 6 (R = Pr and Nd): A comprehensive experimental and theoretical investigation

Double perovskites are highly promising materials capable of exhibiting a wide variety of phenomena. In this work, we perform a comprehensive experimental and theoretical study of polycrystalline R 2 NiIrO 6 (R = Pr and Nd) compounds. Both compounds were synthesised using the solid-state reaction method. Rietveld refinement confirmed a monoclinic structure with the P2 1 /n space group for both compounds. The scanning electron images showed the average grain sizes of 0.55 μm for R = Pr and 0.46 μm for R = Nd. Fourier transform infrared ra- diation spectra of the two compounds presented two intense bands at 470 cm -1 and 540 cm -1 . The optical measurements revealed that the band gaps of the compounds were in the visible absorption range. The field- cooled magnetisation - field hysteresis measurements indicated exchange bias properties in the synthesised compounds at low temperatures. Both temperature and frequency variation of dielectric constant and loss tangent measurements were conducted. The frequency-dependent ac conductivity measurements indicated that the conductivity increases with the increase of frequency as well as temperature. The Nd 2 NiIrO 6 compound showed lower ac conductivities compared to its isostructural Pr 2 NiIrO 6 compound. The atomic and electronic structures of Nd 2 NiIrO 6 and Pr 2 NiIrO 6 were explored using the spin-polarised calculations performed within the DFT+U method. Our results suggested that the inclusion of on-site correlations and repulsions for the d-states of atoms was necessary in order to obtain finite band gaps of Nd 2 NiIrO 6 and Pr 2 NiIrO 6 systems.

36 MATERIALS SCIENCE

Grid Refinement Techniques for the 𝜸-Re𝜽𝒕 Transition Model in FUN3D

There has been an increased focus on the overall accuracy and grid convergence of Reynolds-averaged Navier-Stokes (RANS)-based transition models from the recent AIAA and NATO-AVT workshops. Even though satisfactory grid convergence could be achieved for simple two-dimensional flow configurations, it required mesh counts that are substantially larger than those used in typical applications. In this paper, we focus our efforts on understanding how the grid resolution and topology influences the accuracy and convergence of results by studying the Schubauer and Skramstad flat-plate configuration and the NLF-0416 airfoil at an angle of attack equal to five degrees using FUN3D, a second-order finite-volume code. By focusing on these cases, we can analyze both natural and separation-induced transition scenarios. Multiple grid refinement strategies are investigated. First, we determine the relative effectiveness of zonal streamwise refinement in the transition region within structured grids as an alternative to the costly option of globally uniform refinement of a baseline grid. We also complement this zonal technique by globally varying the wall-normal resolution keeping the streamwise resolution fixed. The zonal streamwise refinement can accurately model natural transition in a flat-plate boundary layer and separation-induced transition, but struggles to accurately model natural transition in airfoil flows. A series of unstructured prismatic grids that have similar node counts and viscous wall spacings as the structured hexahedral grids are also tested, and they do not achieve grid convergence until an extremely fine resolution. Last, we employ adjoint-based unstructured grid adaptation in FUN3D to natural and separation-induced transition on the NLF-0416 airfoil. The adjoint-based refinement process converges to the same solution as the baseline family of structured grids, but leads to smaller errors on coarser grids.

Grid Adaptation

Grid Refinement Techniques for the 𝜸-Re 𝜽 𝒕 Transition Model in FUN3D

There has been an increased focus on the overall accuracy and grid convergence of Reynolds-averaged Navier-Stokes (RANS)-based transition models from the recent AIAA and NATO-AVT workshops. Even though satisfactory grid convergence could be achieved for simple two-dimensional flow configurations, it required mesh counts that are substantially larger than those used in typical applications. In this paper, we focus our efforts on understanding how the grid resolution and topology influences the accuracy and convergence of results by studying the Schubauer and Skramstad flat-plate configuration and the NLF-0416 airfoil at an angle of attack equal to five degrees using FUN3D, a second-order finite-volume code. By focusing on these cases, we can analyze both natural and separation-induced transition scenarios. Multiple grid refinement strategies are investigated. First, we determine the relative effectiveness of zonal streamwise refinement in the transition region within structured grids as an alternative to the costly option of globally uniform refinement of a baseline grid. We also complement this zonal technique by globally varying the wall-normal resolution keeping the streamwise resolution fixed. The zonal streamwise refinement can accurately model natural transition in a flat-plate boundary layer and separation-induced transition, but struggles to accurately model natural transition in airfoil flows. A series of unstructured prismatic grids that have similar node counts and viscous wall spacings as the structured hexahedral grids are also tested, and they do not achieve grid convergence until an extremely fine resolution. Last, we employ adjoint-based unstructured grid adaptation in FUN3D to natural and separation-induced transition on the NLF-0416 airfoil. The adjoint-based refinement process converges to the same solution as the baseline family of structured grids, but leads to smaller errors on coarser grids.

Grid Adaptation

Concentration-Driven Slowdown of Chain-Exchange Kinetics in Block Copolymer Micelle Solutions

Here, we investigate the dependence of chain-exchange kinetics on polymer concentration for spherical micelles prepared from a polystyrene-b-poly(ethylene-alt-propylene) (SEP) diblock copolymer ( M n = 75 kDa, Ð = 1.05, and f PS = 0.18) in the PEP-selective solvent squalane. Solutions with concentrations of 15 vol% or more adopt a body-centered-cubic (BCC) packing of micelles, or a dense liquid-like packing (LLP), as confirmed by small-angle X-ray scattering. Concurrently, the mean aggregation number of the micelles grows steadily from about 60 in dilute solution to nearly 200 by 50 vol%. Time-resolved small-angle neutron scattering (TR-SANS) analysis reveals a monotonic and substantial (i.e., more than four orders of magnitude) decrease in the rate of chain exchange as the polymer concentration increases from 1 to 50 vol%. The TR-SANS relaxation functions are analyzed, taking into account both changes in contrast (due to chain exchange) and evolution in the structure factor (due to refinement of micelle packing). The activation energy for chain pullout is extracted using an established model and can be expressed as a linear function of polymer concentration, indicating that, in addition to the enthalpic barrier for extracting the core block, the evolution of micelle characteristics with increasing concentration imposes further constraints on chain exchange. Consistent with a theory of Halperin, these results suggest that the dominant factor reflects steric penalties during core block pullout arising from a reduced interfacial area per chain and associated increased corona crowding, due to the increase in aggregation number. The rate of exchange is independent of whether the micelles adopt a BCC or LLP arrangement, confirming that the rate-limiting step is extraction of the core block.

chemical structure