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At least 1,171 records · Page 65

Computational Investigation of an F-18 Aircraft in the High-Alpha Regime

One of the goals of NASA's High Alpha Technology Program is to provide flight-validated design methods for the high-angle-of-attack regime. This is an integrated effort utilizing computational simulations, wind tunnel experiments, and flight tests using the F-18 High Alpha Research Vehicle (HARV). The dominant physics of the aircraft flows in the high alpha regime changes as the angle of attack is increased. At moderate angle of attack the flow is characterized by boundary layer separation and the formation of tight vortices. As the angle of attack is increased, these vortices break down producing unsteady wakes. With further increase in angle of attack, the, vortex breakdown moves progressively upstream until the entire flowfield becomes dominated by the unsteady wake. Previous computational work has demonstrated the ability to simulate flows about the F-18 HARV in the medium-to-high angle of attack range, where the flowfield is characterized by the vortex formation and subsequent breakdown. This paper extends the previous computations to include conditions of 45 degree angle of attack where the flowfield becomes dominated by the unsteady wake shed from the Leading Edge Extension (LEX), and regions of laminar and transitional flow appear on the fuselage forebody. A more complete surface geometry is utilized, which includes the features of the engine nacelle, inlet diffuser, and the boundary layer diverter duct. A volume grid sensitivity study was also performed to extend the accuracy of the results, most notably in the prediction of the LEX vortex breakdown position. This paper includes comparisons of computational results with both in-flight surface pressure measurements, and flow visualizations of the surface and off-surface particle trajectories.

Murman, Scott M.↗

Computational Analysis of the G-III Laminar Flow Glove

Under NASA's Environmentally Responsible Aviation Project, flight experiments are planned with the primary objective of demonstrating the Discrete Roughness Elements (DRE) technology for passive laminar flow control at chord Reynolds numbers relevant to transport aircraft. In this paper, we present a preliminary computational assessment of the Gulfstream-III (G-III) aircraft wing-glove designed to attain natural laminar flow for the leading-edge sweep angle of 34.6deg. Analysis for a flight Mach number of 0.75 shows that it should be possible to achieve natural laminar flow for twice the transition Reynolds number ever achieved at this sweep angle. However, the wing-glove needs to be redesigned to effectively demonstrate passive laminar flow control using DREs. As a by-product of the computational assessment, effect of surface curvature on stationary crossflow disturbances is found to be strongly stabilizing for the current design, and it is suggested that convex surface curvature could be used as a control parameter for natural laminar flow design, provided transition occurs via stationary crossflow disturbances.

Malik, Mujeeb R.↗

A BOUT++ extension for full annular tokamak edge MHD and turbulence simulations

For tokamak edge plasma simulation, a plasma simulation framework BOUT++ employs a dual coordinate system to simulate moderate-n and high-n plasma instability with reasonable computational cost, where n is the toroidal mode number. This coordinate system however limits the computational domain to the toroidal wedge (full torus divided into N parts in the toroidal direction) for computational efficiency and the use of flute-ordering approximation in the field solver calculating the flow potential from the vorticity which may not be valid for low-n modes. Improving numerical treatment of low-n modes is however indispensable to address simulations of low-n current-driven edge localized mode (ELM), ELM control by resonant magnetic perturbations (RMPs), edge turbulence with RMPs and so on. In this work, BOUT++ is extended to simulate the interplay between $n=0$, low-n and high-n plasma components in a full annular tokamak edge domain through hybrid modeling of the flow potential and the vorticity. Low-n modes of flow potential are calculated in an orthogonal flux surface coordinate and high-n modes in the dual coordinate system separately in Fourier space. Finally, the proposed scheme can capture an interplay between $n=1$ global modes and high-n turbulence during pedestal collapse in a full annular torus domain with a circular cross section.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Linearized Lifting-Surface and Lifting-line Evaluations of Sidewash Behind Rolling Triangular Wings at Supersonic Speeds

The lifting-surface sidewash behind rolling triangular wings has been derived for a range of supersonic Mach numbers for which the wing leading edges remain swept behind the mark cone emanating from the wing apex. Variations of the sidewash with longitudinal distance in the vertical plane of symmetry are presented in graphical form. An approximate expression for the sidewash has been developed by means of an approach using a horseshoe-vortex approximate-lifting-line theory. By use of this approximate expression, sidewash may be computed for wings of arbitrary plan form and span loading. A comparison of the sidewash computed by lifting-surface and lifting-line expressions for the triangular wing showed good agreement except in the vicinity of the trailing edge when the leading edge approached the sonic condition. An illustrative calculation has been made of the force induced by the wing sidewash on a vertical tail located in various longitudinal positions.

Bobbitt, Percy J↗

MARS-F/K modeling of plasma response and fast ion losses due to RMP in KSTAR

Abstract The toroidal single-fluid magnetohydrodynamic (MHD) code MARS-F (Liu et al 2000 Phys. Plasmas 7 3681) and the MHD-kinetic hybrid code MARS-K (Liu et al 2008 Phys. Plasmas 15 112503) are utilized to study the plasma response to the n = 1 ( n is the toroidal mode number) resonant magnetic perturbation (RMP), applied to suppress the type-I edge localized mode (ELM) in a KSTAR discharge. Both the resistive-rotating and ideal-static plasma models identify strong screening of the resonant radial field harmonics of the applied RMP due to the plasma response, and predict a strong edge-peeling response of the plasma which is consistent with the optimal ELM control coil current configuration adopted in experiment. The RMP-induced radial displacement of the plasma, computed by the resistive-rotating plasma model, agrees reasonably well with that reconstructed from the measured data in the plasma core. Taking into account the drift kinetic response of fast ions, MARS-K hybrid modeling also finds quantitative agreement of the plasma core fluid pressure perturbation with experiment. Based on the MARS-F computed plasma response, a guiding-center orbit-tracing simulation finds about 0.3% of fast ion losses due the n = 1 RMP in the KSTAR ELM control experiment considered. Most losses are associated with counter-current fast ions located near the plasma edge.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Acoustic Optimization for Anti-Phase Asymmetric Rotor

This investigation seeks to optimize the implementation of anti-phase alternating trailing edge (TE) patterns for rotor noise suppression. The design objective is to maximize reduction of noise perceived by the community while maintaining the aerodynamic thrust. Computations using a three-dimensional Unsteady-Reynolds-Averaged-Navier-Stokes (URANS) with k-w Shear Stress Transport (SST) turbulence model and Ffowcs-Williams and Hawkings (FW-H) formula are used to obtain aerodynamic thrust and far-field noise level. A parametric acoustic study of 13 configurations of KDE rotor with variable alternating trailing edge period, alternating trailing edge length, and trailing edge deflection angle is conducted. The best design candidate for the KDE rotor has a four-period TE waveform which results in a reduction in far-field noise level of 2.1 dB in the hover condition and a reduction of 1.1 dB in the forward flight condition at 9.7 m/s. A further parametric acoustic study is conducted for a different rotor manufactured by APC. Six APC rotor design candidates are simulated. The best design candidate 4H for the APC rotor results in a reduction in far-field noise level of 4.0 dB in the hover condition and a reduction of 1.3 dB in the forward flight condition at 9.7 m/s. A series of acoustic experiments in the Penn State University (PSU) anechoic chamber have been conducted. In the forward flight condition at 9.7 m/s, the APC anti-phase 4H rotor offers clear evidence of noise suppression capability across a wide range of the azimuthal angle. In the broadband frequency range of 2000-4000 Hz, the APC anti-phase 4H rotor produces as much as 6 dB noise reduction. The experimental results appear to confirm the noise suppression capability of the proposed anti-phase rotor design concepts.

Xiong, Juntao↗

Analysis and mitigation of numerical dissipation in inviscid and viscid computation of vortex-dominated flows

The conservative unsteady Euler equations for the flow relative motion in the moving frame of reference are used to solve for the steady and unsteady flows around sharp-edged delta wings. The resulting equations are solved by using an implicit approximately-factored finite volume scheme. Implicit second-order and explicit second- and fourth-order dissipations are added to the scheme. The boundary conditions are explicitly satisfied. The grid is generated by locally using a modified Joukowski transformation in cross flow planes at the grid chord stations. The computational applications cover a steady flow around a delta wing whose results serve as the initial conditions for the unsteady flow around a pitching delta wing about a large angle of attack. The steady results are compared with the experimental data and the periodic solution is achieved within the third cycle of oscillation.

Kandil, Osama A.↗

OmniXAS: A universal deep-learning framework for materials x-ray absorption spectra

X-ray absorption spectroscopy (XAS) is a powerful characterization technique for probing the local chemical environment of absorbing atoms. However, analyzing XAS data presents significant challenges, often requiring extensive, computationally intensive simulations, as well as significant domain expertise. These limitations hinder the development of fast, robust XAS analysis pipelines that are essential in high-throughput studies and for autonomous experimentation. Here, we address these challenges with OmniXAS, a framework that contains a suite of transfer learning approaches for XAS prediction, each uniquely contributing to improved accuracy and efficiency, as demonstrated on the K-edge spectra database covering eight 3⁢d transition metals (Ti–Cu). The OmniXAS framework is built upon three distinct strategies. First, we use M3GNet [Nat. Comput. Sci. 2, 718 (2022)] to derive latent representations of the local chemical environment of absorption sites as input for XAS prediction, achieving significant improvements over conventional featurization techniques. Second, we employ a hierarchical transfer learning strategy, training a universal multitask model across elements before fine-tuning for element-specific predictions. Models based on this cascaded approach after elementwise fine-tuning outperform element-specific models by up to 69%. Third, we implement cross-fidelity transfer learning, adapting a universal model to predict spectra generated by simulation of a different fidelity with a much higher computational cost. This approach improves prediction accuracy by up to 11% over models trained on the target fidelity alone. Our approach significantly boosts the throughput of XAS modeling by orders of magnitude as compared to first-principles simulations and is extendable to XAS prediction for a broader range of elements. The proposed transfer learning framework is generalizable to enhance deep-learning models that target other properties in materials research.

36 MATERIALS SCIENCE↗

Accurate Determination of Tranverse Normal Stresses in Sandwich Panels Subjected to Thermomechanical Loadings

A two-stage computational procedure is presented for the accurate determination of transverse normal stresses in sandwich panels subjected to thermomechanical loadings. The procedure involves the use of a first-order shear deformation model in the first stage, and an iterational process for successive improvement of the accuracy of the displacement and stress fields in the second stage. The effectiveness of the procedure is demonstrated by means of numerical studies (if thin and moderately thick flat rectangular sandwich panels. Two sets of boundary conditions are considered; namely, one with all edges simply supported. and the other with two opposite edges simply supported and the remaining two clamped. The displacement components and the transverse shear and normal stresses obtained by the proposed computational procedure are found to be in close agreement with the Solutions of the three-dimensional (3-D) continuum models.

Noor, Ahmed K.↗

Analysis of behavior of simply supported flat plates compressed beyond the buckling load into the plastic range

An analysis is presented of the postbuckling behavior of a simply supported square flat plate with straight edges compressed beyond the buckling load into the plastic range. The method of analysis involves the application of a variational principle of the deformation theory of plasticity in conjunction with computations carried out on a high-speed calculating machine. Numerical results are obtained for several plate proportions and for one material. The results indicate plate strengths greater than those that have been found experimentally on plates that do not satisfy straight-edge conditions. (author)

Mayers, J↗

Image analysis used to count and measure etched tracks from ionizing radiation

We have developed techniques to use digitized scanning electron micrographs and computer image analysis programs to measure track densities in lunar soil grains and plastic dosimeters. Tracks in lunar samples are formed by highly ionizing solar energetic particles and cosmic rays during near surface exposure on the Moon. The track densities are related to the exposure conditions (depth and time). Distributions of the number of grains as a function of their track densities can reveal the modality of soil maturation. We worked on two samples identified for a consortium study of lunar weathering effects, 61221 and 67701. They were prepared by the lunar curator's staff as polished grain mounts that were etched in boiling 1 N NaOH for 6 h to reveal tracks. We determined that backscattered electron images taken at 10 percent contrast and approximately 50 percent brightness produced suitable high contrast images for analysis. We used the NIH Image program to cut out areas that were unsuitable for measurement such as edges, cracks, etc. We ascertained a gray-scale threshold of 25 to separate tracks from background. We used the computer to count everything that was two pixels or greater in size and to measure the area to obtain track densities. We found an excellent correlation with manual measurements for track densities below 1 x 10(exp 8) cm(exp -2). For track densities between 1 x 10(exp 8) cm(exp -2) to 1 x 10(exp 9) cm(exp -2) we found that a regression formula using the percentage area covered by tracks gave good agreement with manual measurements. We determined the track density distributions for 61221 and 67701. Sample 61221 is an immature sample, but not pristine. Sample 67701 is a submature sample that is very close to being fully mature. Because only 10 percent of the grains have track densities less than 10(exp 9) cm(exp -2), it is difficulty to determine whether the sample matured in situ or is a mixture of a mature and a submature soil. Although our analysis of plastic dosimeters is at an early stage of development, results are encouraging. The dosimeter was etched in 6.25 N NaOH at 70 deg C for 16 h. We took 200x secondary electron images of the sample and used the NIH Image software to count and measure major and minor diameters of the etched tracks. We calculated the relative track etch rate from a formula that relates it to the major and minor diameters. We made a histogram of the number of tracks versus their relative etch rate. The relative track etching rate is proportional to the linear energy transfer of the particle. With appropriate calibration experiments, the histogram could be used to calculate the radiation dose.

Blanford, George E.↗

Defect Structure in Quantum-Cutting Yb3+-Doped CsPbCl3 Perovskites Probed by X-Ray Absorption and Atomic Pair Distribution Function Analysis

Ytterbium-doping in all-inorganic lead-halide perovskites (CsPb(Cl1-xBrx)3) generates novel properties including quantum cutting and narrow line emission, making these materials attractive spectral down-converters for solar photovoltaics. The relationship between this optical efficiency and the defect structure(s) associated with Yb3+ dopants within perovskites is not well understood. Various charge-neutral doping motifs have previously been proposed and studied computationally, including clusters involving two substitutional Yb3+ ions charge-compensated by a single local Pb2+ vacancy. Near-band-edge defect states associated with such motifs are believed to play an important mechanistic role in quantum cutting itself. Here, we report the results of X-ray absorption and X-ray total-scattering measurements on ytterbium-doped CsPbCl3. XANES shows that the dopant oxidation state is exclusively Yb3+, and a combination of Yb L3 and Pb L3 EXAFS shows that this Yb3+ substitutes exclusively at Pb2+ sites, where it adopts a pseudo-octahedral [YbCl6]3- coordination environment. Shell-by-shell fits to the data show a short Yb-Cl bond distance of 2.58 Å compared to the Pb-Cl bond distance of 2.83 Å. We confirm this finding by X-ray pair distribution function analysis, which also shows evidence of additional Pb2+ vacancy formation induced by Yb3+ doping. We evaluate whether this is the primary mechanism of charge compensation using simulated EXAFS and pair distribution function data for several computed defect structures. Together, these results resolve the local dopant structures and charge-compensation mechanisms in lanthanide-doped all-inorganic lead-halide perovskites, and, as such, significantly advance the understanding of structure-function relationships in this important class of materials.

Kluherz, Kyle (ORCID:0000000279865167)↗

A Medium-/Low-Voltage Joint State Estimator Through Linear Uncertainty Propagation

Traditionally, distribution system state estimations (DSSE) are challenged by the lack of measurements at both primary and secondary sides of the system. The widely available cable television (CATV) voltage sensors installed in low-voltage (LV) networks bring opportunities to achieve higher quality DSSE covering a broader area of the distribution network. This study proposes a medium-/low-voltage (MV/LV) joint distribution system state estimation approach using the untapped CATV measurements. It aims at addressing the need for system situational awareness at the grid edge while improving the estimation accuracy at both the primary and secondary sides compared to its disjointed counterpart. Linearized measurement functions and boundary condition uncertainty propagation rules are derived to ensure the computational efficiency and accuracy of the joint state estimator. Numerical experiments are conducted on an IEEE test feeder to demonstrate the efficacy of the proposed method and the value of CATV measurements.

joint state estimation↗

A Verified Optimizer for Quantum Circuits

We present VOQC, the first verified optimizer for quantum circuits, written using the Coq proof assistant. Quantum circuits are expressed as programs in a simple, low-level language called SQIR, a small quantum intermediate representation, which is deeply embedded in Coq. Optimizations and other transformations are expressed as Coq functions, which are proved correct with respect to a semantics of SQIR programs. SQIR programs denote complex-valued matrices, as is standard in quantum computation, but we treat matrices symbolically to reason about programs that use an arbitrary number of quantum bits. SQIR’s careful design and our provided automation make it possible to write and verify a broad range of optimizations in VOQC, including full-circuit transformations from cutting-edge optimizers.

97 MATHEMATICS AND COMPUTING↗

SENTRA: A Modular Computational Graph Framework for Critical Mineral and Materials Supply Chains: Part I: Network Construction Latent-Quantity Estimation, and Temporal Graph Forecasting

Global supply chains for critical minerals and materials are complex, evolving networks of countries, products, production stages, and trade relationships. Existing analytical approaches are limited by fragmented data and static network representations that do not capture the dynamic production dependencies linking raw materials, intermediate products, and final goods across multiple countries. Trade and production statistics provide only a partial view of domestic production, inventories, and material flows, making it difficult to identify indirect sourcing pathways, hidden dependencies, and embedded foreign exposures. This paper introduces the Supply Chain Exposure Network Tracking and Risk Assessment (SENTRA) framework, a modular graph-based computational framework for constructing, analyzing, and forecasting dynamic supply chain networks. As the first paper in a three-part methodological series, it establishes the computational foundation of SENTRA by constructing a temporal attributed multi-relational graph whose nodes represent product–country pairs and whose edges encode observed trade and within-country value-chain relationships. Statistical estimation and constrained optimization recover latent production, final demand, and product input dependency coefficients while enforcing economic accounting constraints. Graph-derived exposure measures quantify direct, transshipment, value-chain, and multi-hop supply chain dependencies independently of the forecasting model. A temporal graph forecasting architecture based on a relational graph neural network then forecasts the evolution of the graph under mass-balance constraints with distribution-free conformal uncertainty quantification. Validation on the global aluminum supply chain shows that the learned graph representations recover economically meaningful supply chain structure, accurately forecast out-of-sample trade relationships, and produce well-calibrated prediction intervals. Subsequent papers apply this computational foundation to exposure assessment, disruption analysis, and scenario-based policy analysis, and extend the framework to multimaterial supply chain modeling and decision support.

36 MATERIALS SCIENCE↗

X-ray Absorption Spectroscopy Studies of a Molecular CO 2 -Reduction Catalyst Deposited on Graphitic Carbon Nitride

Metal-ligand complexes have been extensively explored as well-defined molecular catalysts in small molecule activation reactions such as carbon dioxide (CO 2 ) reduction. Many hybrid photocatalysts have been prepared by coupling such complexes with photoactive surfaces for use in solar CO 2 reduction. In this work, we employ X-ray absorption near edge structure (XANES) and extended X-ray absorption fine structure (EXAFS) spectroscopies, density functional theory (DFT) and computational XANES modeling to interrogate the structure of a hybrid photocatalyst consisting of a macrocyclic cobalt complex deposited on graphitic carbon nitride (C 3 N 4 ). Results show that the cobalt complex binds on C 3 N 4 through surface OH or NH 2 groups. By refining the local geometry and binding sites of this well-defined molecular cobalt complex on C 3 N 4 , here we established an important benchmark for modeling a large class of molecular catalysts that can be adapted to in situ/operando studies and further enhanced by applying chemometrics-based approaches and machine learning methods of XANES data analysis.

36 MATERIALS SCIENCE↗

Investigation of Electrocatalytic CO 2 Reduction on MXene Materials via First-Principles Simulations

Computational studies of CO 2 reduction to yield various products were carried out on the basal plane and edges of different MXene materials. The impact of vacancies upon Mo 2 TiC 2 T x , W 2 TiC 2 T x , and Ti 3 C 2 T x (T x = O and OH) was also examined for both edge and basal sites. Initial calibrations were carried out to generate surfaces with optimal oxide/hydroxide ratios and proper termination sites upon which various vacancy sites were explored to ensure an accurate model of the surfaces’ resting states. From this work, Mo 2 TiC 2 O was determined to exhibit the lowest theoretical overpotential for methane as determined by volcano plot analyses. At a large enough vacancy concentration, the CO 2 reduction reaction (CO 2 RR) is predicted to outcompete the hydrogen evolution reaction (HER) as the predominant reaction on the surface. In conclusion, when examining the edge of Mo 2 TiC 2 O, stronger CO 2 binding was exhibited to such an extent that the reaction was predicted to terminate after the generation of formate on the edge.

Lund, Colton [Argonne National Laboratory (ANL), A↗

Atomically Dispersed Platinum in Surface and Subsurface Sites on MgO Have Contrasting Catalytic Properties for CO Oxidation

Atomically dispersed metals on metal oxide supports are a rapidly growing class of catalysts. Developing an understanding of where and how the metals are bonded to the supports is challenging because support surfaces are heterogeneous, and most reports lack a detailed consideration of these points. In this work, we report two atomically dispersed CO oxidation catalysts having markedly different metal–support interactions: platinum in the first layer of crystalline MgO powder and platinum in the second layer of this support. Structural models have been determined on the basis of data and computations, including those determined by extended X-ray absorption fine structure and X-ray absorption near edge structure spectroscopies, infrared spectroscopy of adsorbed CO, and scanning transmission electron microscopy. The data demonstrate the transformation of surface to subsurface platinum as the temperature of sample calcination increased. Catalyst performance data demonstrate the lower activity but greater stability of the subsurface platinum than of the surface platinum.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗