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At least 1,225 records · Page 68

TDR Using Autocorrelation and Varying-Duration Pulses

In an alternative to a prior technique of time-domain-reflectometry (TDR) in which very short excitation pulses are used, the pulses have very short rise and fall times and the pulse duration is varied continuously between a minimum and a maximum value. In both the present and prior techniques, the basic idea is to (1) measure the times between the generation of excitation pulses and the reception of reflections of the pulses as indications of the locations of one or more defects along a cable and (2) measure the amplitudes of the reflections as indication of the magnitudes of the defects. In general, an excitation pulse has a duration T. Each leading and trailing edge of an excitation pulse generates a reflection from a defect, so that a unique pair of reflections is associated with each defect. In the present alternative technique, the processing of the measured reflection signal includes computation of the autocorrelation function R(tau) identical with fx(t)x(t-tau)dt where t is time, x(t) is the measured reflection signal at time t, and taus is the correlation interval. The integration is performed over a measurement time interval short enough to enable identification and location of a defect within the corresponding spatial interval along the cable. Typically, where there is a defect, R(tau) exhibits a negative peak having maximum magnitude for tau in the vicinity of T. This peak can be used as a means of identifying a leading-edge/trailing-edge reflection pair. For a given spatial interval, measurements are made and R(tau) computed, as described above, for pulse durations T ranging from the minimum to the maximum value. The advantage of doing this is that the effective signal-to-noise ratio may be significantly increased over that attainable by use of a fixed pulse duration T.

Lucena, Angel↗

Strategies and methodologies to develop techniques for computer-assisted analysis of gas phase formation during altitude decompression

It would be of operational significance if one possessed a device that would indicate the presence of gas phase formation in the body during hypobaric decompression. Automated analysis of Doppler gas bubble signals has been attempted for 2 decades but with generally unfavorable results, except with surgically implanted transducers. Recently, efforts have intensified with the introduction of low-cost computer programs. Current NASA work is directed towards the development of a computer-assisted method specifically targeted to EVA, and we are most interested in Spencer Grade 4. We note that Spencer Doppler Grades 1 to 3 have increased in the FFT sonogram and spectrogram in the amplitude domain, and the frequency domain is sometimes increased over that created by the normal blood flow envelope. The amplitude perturbations are of very short duration, in both systole and diastole and at random temporal positions. Grade 4 is characteristic in the amplitude domain but with modest increases in the FFT sonogram and spectral frequency power from 2K to 4K over all of the cardiac cycle. Heart valve motion appears to characteristic display signals: (1) the demodulated Doppler signal amplitude is considerably above the Doppler-shifted blow flow signal (even Grade 4); and (2) demodulated Doppler frequency shifts are considerably greater (often several kHz) than the upper edge of the blood flow envelope. Knowledge of these facts will aid in the construction of a real-time, computer-assisted discriminator to eliminate cardiac motion artifacts. There could also exist perturbations in the following: (1) modifications of the pattern of blood flow in accordance with Poiseuille's Law, (2) flow changes with a change in the Reynolds number, (3) an increase in the pulsatility index, and/or (4) diminished diastolic flow or 'runoff.' Doppler ultrasound devices have been constructed with a three-transducer array and a pulsed frequency generator.

Powell, Michael R.↗

A Method of Strengthening Composite/Metal Joints

The term tape setback method denotes a method of designing and fabricating bonded joints between (1) box beams or other structural members made of laminated composite (matrix/ fiber) materials and (2) metal end fittings used to fasten these structural members to other structural members. The basic idea of the tape setback method is to mask the bonded interface between the metallic end fitting and composite member such that the bond does not extend out to the free edges of the composite member. The purpose served by the tape setback method is to strengthen the joints by decoupling stress concentrations from edge defects, which can cause premature failures. A related prior method that serves a similar purpose, involving the use of tapered adherends at the joints, can be too difficult and costly to be acceptable in some applications. The tape setback method offers an easier, less costly alternative. The structural members to which the method was originally applied were box beams in the form of composite tubes having flat faces with rounded corners. The end fittings were plugs made of a low-thermal- expansion nickel/iron alloy (see figure). In computational-simulation studies of tensile and compressive loading of members without tape setback, stresses were found to be concentrated at the free end edges of the composite tubes, and inspection of members that had been subjected to real tension and compression tests showed that cracks started at the free end edges. As applied to these members, the tape setback method makes them less vulnerable to initiation of failure at edge defects produced during fabrication. In real tension tests of comparable members without and with tape setback, the average mean tensile strength of the members with tape setback was found to be 1.9 times that of the members without tape setback.

Polis, Daniel L.↗

Computation of the tip vortex flowfield for advanced aircraft propellers

The tip vortex flowfield plays a significant role in the performance of advanced aircraft propellers. The flowfield in the tip region is complex, three-dimensional and viscous with large secondary velocities. An analysis is presented using an approximate set of equations which contains the physics required by the tip vortex flowfield, but which does not require the resources of the full Navier-Stokes equations. A computer code was developed to predict the tip vortex flowfield of advanced aircraft propellers. A grid generation package was developed to allow specification of a variety of advanced aircraft propeller shapes. Calculations of the tip vortex generation on an SR3 type blade at high Reynolds numbers were made using this code and a parametric study was performed to show the effect of tip thickness on tip vortex intensity. In addition, calculations of the tip vortex generation on a NACA 0012 type blade were made, including the flowfield downstream of the blade trailing edge. Comparison of flowfield calculations with experimental data from an F4 blade was made. A user's manual was also prepared for the computer code (NASA CR-182178).

Tsai, Tommy M.↗

Fully Coupled Aeroelastic Stability Analysis of Adaptive Shape Memory Alloy Structural Technologies for Airframe Noise Reduction

The objective of this work is the development of computational models and analysis of the coupled fluid-structure response of a slat gap filler (SGF) noise treatment applied to the leading-edge-slat component of a high-lift system typical of modern transport aircraft. The representative airframe chosen for this work is NASA’s High-lift Common Research Model (CRM-HL) in a baseline high-lift configuration. Superelastic shape memory alloys (SMAs) have been identified as enabling materials for these structural treatments. Since the technology elements rely upon having a highly reconfigurable structure, designs must be assessed for static aeroelastic deflection as well as dynamic aeroelastic stability using coupled computational fluid dynamics (CFD) and nonlinear computational structural dynamics (NL CSD) tools. The technical approach consists of solving for the flow field around the entire vehicle using a global CFD model, followed by extraction of relevant local subdomain data for CFD and NL-CSD co-simulations. The SGF design is assessed using both 2D and 3D co-simulations to predict quasi-static aeroelastic deformations and to assess dynamic aeroelastic stability.

Fluid structure interaction↗

Evaluation of Navier-Stokes and Euler solutions for leading-edge separation vortices

Extensive study on the numerical simulation of the vortical flow over a double delta wing is carried out using the thin layer Navier-Stokes and Euler equations. Two important flow characteristics, vortex interaction and vortex breakdown, are successfully simulated. Grid resolution is one of the most important factors associated with the vortex problem. Computations were performed on a series of grids with various levels of refinement, coarse, medium, and fine. Computations using either the coarse or medium grids fail to capture the proper physical phenomena. The computed result using a fine grid shows flow unsteadiness once the vortex breakdown takes place. The C sub L - alpha characteristics are well predicted up to the breakdown angle of attack for all the grid distributions. The Euler solutions show fairly good agreement with the experiment on the C sub L - alpha characteristics. However, other aspects of the solution at each angle of attack, such as the locus of the leading edge separation vortex, are not consistent with the experiment. Even for the fine grid Navier-Stokes computations, further grid resolution is required to obtain good quantitative agreement with the experiment.

Fujii, K.↗

Evaluation of Navier-Stokes and Euler solutions for leading-edge separation vortices

Extensive study on the numerical simulation of the vortical flow over a double delta wing is carried out using the thin layer Navier-Stokes and Euler equations. Two important flow characteristics, vortex interaction and vortex breakdown, are successfully simulated. Grid resolution is one of the most important factors associated with the vortex problem. Computations were performed on a series of grids with various levels of refinement, coarse, medium, and fine. Computations using either the coarse or medium grids fail to capture the proper physical phenomena. The computed result using a fine grid shows flow unsteadiness once the vortex breakdown takes place. The C sub L - alpha characteristics are well predicted up to the breakdown angle of attack for all the grid distributions. The Euler solutions show fairly good agreement with the experiment on the C sub L - alpha characteristics. However, other aspects of the solution at each angle of attack, such as the locus of the leading edge separation vortex, are not consistent with the experiment. Even for the fine grid Navier-Stokes computations, further grid resolution is required to obtain good quantitative agreement with the experiment.

Fujii, K.↗

Defect identification in simulated Bragg coherent diffraction imaging by automated AI

X-ray Bragg coherent diffraction imaging is a powerful technique for operando and in situ materials characterization and provides a unique means of quantifying the influence of one-dimensional (1D) and two-dimensional (2D) material defects on material response. However, obtaining full images from raw x-ray diffraction data is nontrivial and computationally intensive, precluding real-time experimental feedback. Here, we present a machine learning approach to identify the presence of crystalline line defects (edge and screw) in samples from the raw, 2D, coherent diffraction data without the need for image reconstruction through iterative phase retrieval. Further, we compare different approaches to designing neural networks for this application and demonstrate the potential of automated ML (autoML) approaches.

36 MATERIALS SCIENCE↗

Blueprint for DOE Quantum Supercomputing: Ensuring U.S. Leadership in the Quantum Decade

Quantum computing stands at the threshold of a transformative decade, where the field will evolve from small-scale demonstrations toward practical scientific computing at scale. This Blueprint identifies fault-tolerant quantum computers (FTQCs) as a viable, scalable, and broadly applicable path to achieving “quantum scientific utility,” defined as solving scientifically valuable problems beyond the reach of conventional, classical computers. This capability is expected to show scientific demonstrations in the late 2020s and to mature in the early-to-mid 2030s. This Blueprint outlines a strategy to prepare the U.S. Department of Energy (DOE) for FTQCs and their integration into the U.S. national scientific computing infrastructure. Its purpose is to identify the steps, milestones, and research directions necessary for DOE to enable initial deployment of FTQCs in 2028 as a scientific tool for the nation and mature this capability into the 2030s. DOE has a long history of supporting quantum information science and technology, contributing significantly to research advancements, training a quantum-ready workforce, and providing access to early small-scale quantum hardware. Given recent demonstrations of logical operations on error-corrected logical qubits and the advancement of commercial hardware roadmaps, DOE should begin preparations for large-scale, fault-tolerant quantum computing deployment for DOE science missions. This Blueprint proposes that DOE focus on (1) deploying first-generation scientifically relevant quantum computers with at least 100 logical qubits and performing at least 10,000 to 100,000 hard logical operations in scientifically relevant calculations; (2) developing essential FTQC programming competencies, system software, and facility readiness; and (3) investing in cutting edge focused R&D that fosters breakthroughs in scientific applications, algorithms, and logical architectures needed to accelerate the advent of scientific utility. This effort will position DOE to transition to larger systems: production-scale quantum computers that comprise 1,000 to 10,000 logical qubits, perform 1 to 10 billion hard logical operations, and execute scientifically useful computations at scale. Achieving these goals will require DOE facilities to evolve with urgency to support scientific campaigns that integrate quantum and classical computing resources into efficient workflows, novel software and firmware environments for compiling and routing quantum programs on FTQC machines, and suitable infrastructure for quantum hardware. It will also require further development and optimization of scientific applications from the fields of materials science, quantum chemistry, and high-energy and nuclear physics. The Blueprint calls for transformative R&D and collective action to accelerate the advent of scientific quantum utility and bring it within reach by 2028.

97 MATHEMATICS AND COMPUTING↗

Numerical study of the vortex burst phenomenon for delta wings

A flux-difference splitting scheme is employed to compute low-speed flows over a delta wing for angles of attack from 0 to 40 deg as steady-state solutions to the three-dimensional, Reynolds-averaged Navier-Stokes equations in their thin-layer approximation. The finite-difference scheme is made spatially second-order accurate by applying a total variation diminishing-like discretization to the inviscid fluxes and central differencing to the viscous shear fluxes. Using first-order accurate Euler backward-time differencing, an efficient implicit algorithm is constructed, which combines approximate factorization in cross planes with a symmetric planar Gauss-Seidel relaxation in the remaining third spatial direction. The geometry of the thin (maximum thickness is 0.021), slender (aspect ratio is unity), sharp-edged delta wing is taken from Hummel's (1967, 1978) wind tunnel model. Over the entire angle-of-attack range, the computed values of lift and pitching moment are in good agreement with the experimental data. Also details of the flow-fieldlike spanwise surface pressure distributions compare well with the experiment. Computed flow-field results with a bubble-type vortex burst are analyzed in detail.

Hartwich, PETER-M.↗

Computational exploration of DIII-D QH-mode with extended MHD

This work will enable improved understanding of the scientific basis for DIII-D Quiescent H-mode (QH-mode) by leveraging recent computational developments of the NIMROD code. Experimentally, it is established that the QH-mode tokamak operation regime is free of edge-localized modes (ELMs) with good energy confinement. ELMs produce an impulsive heat-flux on the divertor that is unacceptable under burning-plasma conditions. Beyond DIII-D in future high-power-density tokamaks, accommodation of a high heat flux at the divertor represents a key challenge to overcome. Proposed solutions involve operation at high divertor density to achieve divertor detachment, operation with a liquid lithium wall and/or introduction of impurities to enhance radiative losses. Additionally, the first wall material is likely to be a high-Z material such as Tungsten in future devices as materials such as graphite tiles restrict the lifetime of the first wall due to a high erosion rate. While the atomic species composition of the plasma is known to impact the edge-pedestal structure and stability, the specifics of the underlying physics basis for this interaction is not firm. Studying this interaction is the goal of this proposal without focusing specifically on the fine details of the first wall and divertor solution. It is the goal is to lay the ground work to establish the compatibility of the divertor solutions and wall material with pedestal solutions that eliminate ELMs by leveraging present DIII-D experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Hybrid spin Hall nano-oscillators based on ferromagnetic metal/ferrimagnetic insulator heterostructures

Abstract Spin-Hall nano-oscillators (SHNOs) are promising spintronic devices to realize current controlled GHz frequency signals in nanoscale devices for neuromorphic computing and creating Ising systems. However, traditional SHNOs devices based on transition metals have high auto-oscillation threshold currents as well as low quality factors and output powers. Here we demonstrate a new type of hybrid SHNO based on a permalloy (Py) ferromagnetic-metal nanowire and low-damping ferrimagnetic insulator, in the form of epitaxial lithium aluminum ferrite (LAFO) thin films. The superior characteristics of such SHNOs are associated with the excitation of larger spin-precession angles and volumes. We further find that the presence of the ferrimagnetic insulator enhances the auto-oscillation amplitude of spin-wave edge modes, consistent with our micromagnetic modeling. This hybrid SHNO expands spintronic applications, including providing new means of coupling multiple SHNOs for neuromorphic computing and advancing magnonics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Implementation of a Hybrid Edge Node-Centroid Node Approach for the Generation of Reduced Thermal Models

Reduced thermal models are often required for delivery to organizations that manage models at the highest levels of assembly. The effort to generate/verify these models against their detailed counterparts is a challenge not yet conclusively solved. Higher level organizations often place a limit on the node count for delivered models, assuming smaller models result in faster computation. The burden of producing and verifying the accuracy of reduced models is primarily on the lower-level organizations, which consumes resources to produce these models. Limiting the number of allowable nodes may prevent users from taking full advantage of software capabilities that allow for faster generation of models, such as finite elements, which require more nodes than centroid based models. A methodology using Thermal Desktop was described in 2010 using: (1) finite elements and edge nodes for the conduction matrix, (2) centroid nodes for capacitance and radiative computations, and (3) the super network feature to produce a conduction matrix based only on the centroid nodes. While the methodology was clear, the implementation would have had to be done manually; with the inclusion of the OpenTD Application Programming Interface, this methodology can now be implemented programmatically and be a viable approach for the generation of reduced models. The approach was implemented at NASA-Goddard for the Capture-Containment-and-Return-System (CCRS) payload, resulting in the TCYEE tool. CCRS requires delivery with node limitations through the European Space Agency to its contractors. TCYEE generated the reduced model for delivery and the predictions compared favorably to the detailed model. Furthermore, TCYEE is being explored for potential use on the Roman Space Telescope (RST) for the generation of reduced models for delivery to the launch provider, which also has node limit requirements. This paper describes the methodology, implementation, and the performance of reduced models compared to their detailed counterparts.

Computer Programming and Software↗

Anti-Phase Vortex Reduction Control for Rotor Noise Suppression

An investigation is conducted in 2019 under the NASA Ames Center Innovation Funds (CIF) project entitled “Anti-Phase Vortex Reduction Control for Rotor Noise Suppression“ to experimentally validate an anti-phase rotor noise suppression concept. The first objective of the investigation is to conduct computational fluid dynamics (CFD) simulations to investigate the noise characteristics of several anti-phase rotor designs. The second objective is to conduct a series of acoustic tests of anti-phase rotors in an anechoic chamber at Pennsylvania State University (PSU) to evaluate the merit of the anti-phase rotor concept. The CFD investigation seeks to optimize the anti-phase alternating trailing edge patterns for rotor noise suppression. The design objective is to maximize the noise reduction while maintaining the aerodynamic thrust. The investigation is performed using a three-dimensional (3D) Unsteady Reynolds-Averaged Navier-Stokes (URANS) commercial solver STAR-CCM+ together with the Ffowcs-Williams and Hawkings (FW-H) formula to obtain the aerodynamic thrust and far-field noise level. An acoustic study is conducted for 13 anti-phase design candidates based on a proprietary rotor design. The CAD geometry of the rotor is furnished by PSU. These design candidates include different alternating trailing edge (TE) waveforms, TE segment lengths, TE deflection amplitudes, and transition characteristics. The best design candidate among those explored is an anti-phase rotor that 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 acoustic study is conducted for a different rotor manufactured by APC. Five APC rotor design candidates are simulated. The best anti-phase design candidate for the APC rotor results in a reduction in far-field noise level of 4.0 dB in the hover condition. An in-phase design candidate is also studied. This in-phase design provides a noise reduction of 2.5 dB. A series of acoustic experiments in the PSU anechoic chamber have been conducted in July 2019 and October 2019. Both anti-phase and in-phase rotors fabricated for the left-hand and right-hand rotations are tested. In the hover condition, all the rotors do not provide sufficient evidence of improved acoustic performance. However, the experimental data in the hover condition are deemed to be inconclusive due to the flow recirculation in the anechoic chamber caused by the rotor downwash. In the forward flight condition at 9.7 m/s, the anti-phase right-hand rotor produces a noise reduction by as much as 6.5 dB in the frequency range of 2000-4000 Hz, while the in-phase right-hand rotor produces a noise reduction by as much as 5 dB in the same frequency range. Both the anti-phase and in-phase left hand rotors offer no evidence of noise reduction. The difference in the acoustic performance of the left-hand and right-hand rotors could be explained by the location of the microphone array which is placed to the left side of the rotors. This microphone array location could create a bias in the sound pressure level in favor of the right-hand rotor. Using the average noise reduction values, the anti-phase 4H rotor could offer a noise reduction by as much as 3.25 dB while the in-phase 4I rotor could produce up to a 2.5 dB noise reduction. Both the computational and experimental results have provided sufficient evidence to support the noise suppression capability of the proposed anti-phase rotor concepts.

Rotor noise↗

Fracture-based shape optimization built upon the topological derivative

In Silva et al. (2011) and Alidoost et al. (2020), the authors developed an approximation of the energy release rate field associated with a small edge or surface crack at any boundary location and with any orientation using the topological derivative. The approximation is computationally attractive because it requires only a single analysis on the non-cracked domain in contrast with conventional boundary-element and finite-element-based methods, which require a separate and costlier analysis for each crack length-location-orientation combination. Here, a shape optimization scheme for fracture-resistant structures is developed using the energy release rate approximation. In the gradient-based optimization scheme, the domain and its boundary are defined implicitly using level-set functions. The level-set functions of arbitrary geometries are constructed using Boolean operations from the level-set functions of simple primitives. This geometrical representation has the dual advantage of (i) allowing shapes to intersect and/or separate during the optimization and (ii) simplifying the computation of the shape sensitivities.

42 ENGINEERING↗

Systematic Improvement of Quantum Monte Carlo Calculations in Transition Metal Oxides: sCI-Driven Wavefunction Optimization for Reliable Band Gap Prediction

Accurate determination of the electronic properties of correlated oxides remains a significant challenge for computational theory. Traditional Hubbard-corrected density functional theory (DFT+U) frequently encounters limitations in precisely capturing electron correlation, particularly in predicting band gaps. We introduce a systematic methodology to enhance the accuracy of diffusion Monte Carlo (DMC) simulations for both ground and excited states, focusing on LiCoO 2 as a case study. By employing a selected configuration interaction (sCI) approach, we demonstrate the capability to optimize wavefunctions beyond the constraints of single-reference DFT+U trial wavefunctions. Here, we show that the sCI framework enables accurate prediction of band gaps in LiCoO 2 , closely aligning with experimental values and substantially improving traditional computational methods. The study uncovers a nuanced mixed state of t 2g and e g orbitals at the band edges that is not captured by conventional single-reference methods, further elucidating the limitations of PBE+U in describing d-d excitations. Our findings advocate for the adoption of beyond-DFT methodologies, such as sCI, to capture the essential physics of excited-state wavefunctions in strongly correlated materials. The improved accuracy in band gap predictions and the ability to generate more reliable trial wavefunctions for DMC calculations underscore the potential of this approach for broader applications in the study of correlated oxides. This work not only provides a pathway for more accurate simulations of electronic structures in complex materials but also suggests a framework for future investigations of the excited states of other challenging systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Simulated sulfur K-edge X-ray absorption spectroscopy database of lithium thiophosphate solid electrolytes

X-ray absorption spectroscopy (XAS) is a premier technique for materials characterization, providing key information about the local chemical environment of the absorber atom. In this work, we develop a database of sulfur K-edge XAS spectra of crystalline and amorphous lithium thiophosphate materials based on the atomic structures reported in Chem. Mater., 34, 6702 (2022). The XAS database is based on simulations using the excited electron and core-hole pseudopotential approach implemented in the Vienna Ab initio Simulation Package. Our database contains 2681 S K-edge XAS spectra for 66 crystalline and glassy structure models, making it the largest collection of first-principles computational XAS spectra for glass/ceramic lithium thiophosphates to date. This database can be used to correlate S spectral features with distinct S species based on their local coordination and short-range ordering in sulfide-based solid electrolytes. The data is openly distributed via the Materials Cloud, allowing researchers to access it for free and use it for further analysis, such as spectral fingerprinting, matching with experiments, and developing machine learning models.

36 MATERIALS SCIENCE↗

Accurate prediction of core-level spectra of radicals at density functional theory cost via square gradient minimization and recoupling of mixed configurations

State-specific orbital optimized approaches are more accurate at predicting core-level spectra than traditional linear-response protocols, but their utility had been restricted due to the risk of "variational collapse" down to the ground state. We employ the recently developed square gradient minimization algorithm to reliably avoid variational collapse and study the effectiveness of orbital optimized density functional theory (DFT) at predicting second period element 1s core-level spectra of open-shell systems. Several density functionals (including SCAN, B3LYP, and ωB97X-D3) are found to predict excitation energies from the core to singly occupied levels with high accuracy (≤0.3 eV RMS error) against available experimental data. Higher excited states are, however, more challenging by virtue of being intrinsically multiconfigurational. We thus present a configuration interaction inspired route to self-consistently recouple single determinant mixed configurations obtained from DFT, in order to obtain approximate doublet states. This recoupling scheme is used to predict the C K-edge spectra of the allyl radical, the O K-edge spectra of CO + , and the N K-edge of NO 2 with high accuracy relative to experiment, indicating substantial promise in using this approach for the computation of core-level spectra for doublet species [vs more traditional time dependent DFT, equation of motion coupled cluster singles and doubles (EOM-CCSD), or using unrecoupled mixed configurations]. Finally, we also present general guidelines for computing core-excited states from orbital optimized DFT.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗