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At least 289 records · Page 16

On Computationally Efficient Radiative Transfer Calculations for Three-dimensional Entry Problems

The current work presents an efficient simulation framework for rigorously modeling radiative fields emanating from non-equilibrium planetary entry flows in complex three-dimensional domains. Key to this endeavor is adoption of finite-volume discretization in lieu of brute-force ray tracing. This change in conjunction with mesh sweeping and Lebedev-type quadrature for angular integration allows spatial-angular resolution of radiative transfer to be performed in a computationally tractable manner. Additionally, a new methodology has been established to build standalone reduced-order spectral databases for non-equilibrium radiative properties that can be applied to a broad range of hypersonic planetary entry problems with minimal loss in accuracy. The efficacy of the new framework has been demonstrated on the atomic nitrogen radiative system. The resulting reduced-order model requires three orders-of-magnitude fewer spectral evaluations and results in a 95% decrease in memory footprint. A comparative study for representative forebody and afterbody lines-of-sight from Stardust, FIRE II, and meteor entries into the Earth atmosphere indicates that both total intensity variation and detailed spectra can be retrieved with as few as 625 reduced-order groups (contrasting with the 100,000 frequencies in the original full set model). Similarly, three-dimensional predictions of radiative heating experienced by the Orion forebody are in excellent agreement with legacy radiation solvers while requiring only a sliver (roughly 0.5%) of computing wall time.

3D radiation↗

On Computationally Efficient Radiative Transfer Calculations for Three-Dimensional Entry Problems

The current work presents an efficient simulation framework for rigorously modeling radiative fields emanating from non-equilibrium planetary entry flows in complex three-dimensional domains. Key to this endeavor is adoption of finite-volume discretization in lieu of brute-force ray tracing. This change in conjunction with mesh sweeping and Lebedev-type quadrature for angular integration allows spatial-angular resolution of radiative transfer to be performed in a computationally tractable manner. Additionally, a new methodology has been established to build standalone reduced-order spectral databases for non-equilibrium radiative properties that can be applied to a broad range of hypersonic planetary entry problems with minimal loss in accuracy. The efficacy of the new framework has been demonstrated on the atomic nitrogen radiative system. The resulting reduced-order model requires three orders-of-magnitude fewer spectral evaluations and results in a 95% decrease in memory footprint. A comparative study for representative forebody and afterbody lines-of-sight from Stardust, FIRE II, and meteor entries into the Earth atmosphere indicates that both total intensity variation and detailed spectra can be retrieved with as few as 625 reduced-order groups (contrasting with the 100,000 frequencies in the original full set model). Similarly, three-dimensional predictions of radiative heating experienced by the Orion forebody are in excellent agreement with legacy radiation solvers while requiring only a sliver (roughly 0.5%) of computing wall time.

3D radiation↗

A Graph Dynamical neural network approach for decoding dynamical states in ferroelectrics.

Ferroelectric materials such as BaTiO 3 show tremendous potential for emerging advances in memory devices, particular neuromorphic type devices. High density of memory can be obtained by stabilising polar domain walls at the nanoscale, regions of discontinuity between the well-defined polarization order parameter, but little is known about what controls their structure and dynamics in real nanoscale materials. Indeed, chiral polar domain walls have been observed in heterogeneous ferroelectrics, such as oxygen-deficient BaTiO 3 , but very little is known about how such polar-domains walls interact with defects. Indeed, a critical understanding of how dynamics of domain-walls depend on point-defects is crucial to create engineered ferroelectric memory devices. For this work, we perform large-scale simulations of nansocale domain-wall dynamics in pristine and defective BaTiO 3 using reactive force-field developed by us earlier (Phys. Chem. Chem. Phys., 2019, 21, 18240–18249), and capture their dynamical dependence on point defects using a graph dynamical neural-network approach, which we adapted to interrogate solids with well-defined order-parameters, and implemented using Pytorch based libraries. Our machine learning (ML) approach goes beyond the traditional post-processing methods to capture both spatial and temporal heterogeneities of large-scale molecular dynamics simulations of complex defective ferroelectric oxide materials. We crucially find that isolated oxygen vacancies introduce very localized spatial regions (~1–2 unit-cell in length) that show slow dipole relaxation due to formation of defect-dipoles, and that these defect-dipoles in turn slow the intrinsic dynamics of domain walls. Further, the roughness of domain walls, also influenced by vacancies, introduce dynamic heterogeneity along the domain-wall. As such we find a novel mechanism by which quenched disorder due to defects introduce dynamic heterogeneity thereby influencing response to external fields (particularly time varying fields) in a ferroelectric. Our study also emphasizes the need for creating digital twins of dynamical quantities to achieve autonomous in operando control of nanoscale switching.

42 ENGINEERING↗

A principled approach to the measurement of situation awareness in commercial aviation

The issue of how to support situation awareness among crews of modern commercial aircraft is becoming especially important with the introduction of automation in the form of sophisticated flight management computers and expert systems designed to assist the crew. In this paper, cognitive theories are discussed that have relevance for the definition and measurement of situation awareness. These theories suggest that comprehension of the flow of events is an active process that is limited by the modularity of attention and memory constraints, but can be enhanced by expert knowledge and strategies. Three implications of this perspective for assessing and improving situation awareness are considered: (1) Scenario variations are proposed that tax awareness by placing demands on attention; (2) Experimental tasks and probes are described for assessing the cognitive processes that underlie situation awareness; and (3) The use of computer-based human performance models to augment the measures of situation awareness derived from performance data is explored. Finally, two potential example applications of the proposed assessment techniques are described, one concerning spatial awareness using wide field of view displays and the other emphasizing fault management in aircraft systems.

Tenney, Yvette J.↗

Imaging Domain Walls in van der Waals Ferroelectrics Using Tip-Enhanced Second Harmonic Generation

van der Waals ferroelectrics have captured significant interest for applications in novel memory and neuromorphic computing devices. Within these materials, interfaces between regions of different ferroelectric polarizations (i.e., domain walls) exhibit distinctive behaviors. Characterization of these behaviors remains a challenge, as domain wall thickness resides at the nanoscale. Using tip-enhanced second harmonic generation (TESHG), we demonstrate nanoscale imaging of domain walls in 2D ferroelectric α-In 2 Se 3 . With a narrow-band near-IR laser, we take advantage of high-wavelength, off-resonant signal enhancement to generate robust and reproducible TESHG. In conclusion, a 16 nm spatial resolution is achieved, and we identify spectral features suggesting that nonlocal effects from domain walls persist nanometers into adjacent domains.

Mantilla, Alexander B. C. [Washington State Univ.,↗

Targeted Writing and Deleting of Magnetic Skyrmions in Two-Terminal Nanowire Devices

Controllable writing and deleting of nanoscale magnetic skyrmions are key requirements for their use as information carriers for next-generation memory and computing technologies. While several schemes have been proposed, they require complex fabrication techniques or precisely tailored electrical inputs, which limits their long-term scalability. In this work, we demonstrate an alternative approach for writing and deleting skyrmions using conventional electrical pulses within a simple, two-terminal wire geometry. X-ray microscopy experiments and micromagnetic simulations establish the observed skyrmion creation and annihilation as arising from Joule heating and Oersted field effects of the current pulses, respectively. The unique characteristics of these writing and deleting schemes, such as spatial and temporal selectivity, together with the simplicity of the two-terminal device architecture, provide a flexible and scalable route to the viable applications of skyrmions.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Photographic memory: The storage and retrieval of data

The concept of density encoding digital data in a mass-storage computer peripheral is proposed. This concept requires that digital data be encoded as distinguishable density levels (DDLS) of the film to be used as the storage medium. These DDL's are then recorded on the film in relatively large pixels. Retrieval of the data would be accomplished by scanning the photographic record using a relatively small aperture. Multiplexing of the pixels is used to store data of a range greater than the number of DDL's supportable by the film in question. Although a cartographic application is used as an example for the photographic storage of data, any digital data can be stored in a like manner. When the data is inherently spatially-distributed, the aptness of the proposed scheme is even more evident. In such a case, human-readability is an advantage which can be added to those mentioned earlier: speed of acquisition, ease of implementation, and cost effectiveness.

Horton, J.↗

Accelerating error correction in tomographic reconstruction

Abstract Spurred by recent advances in detector technology and X-ray optics, upgrades to scanning-probe-based tomographic imaging have led to an exponential growth in the amount and complexity of experimental data and have created a clear opportunity for tomographic imaging to approach single-atom sensitivity. The improved spatial resolution, however, is highly susceptible to systematic and random experimental errors, such as center of rotation drifts, which may lead to imaging artifacts and prevent reliable data extraction. Here, we present a model-based approach that simultaneously optimizes the reconstructed specimen and sinogram alignment as a single optimization problem for tomographic reconstruction with center of rotation error correction. Our algorithm utilizes an adaptive regularizer that is dynamically adjusted at each alternating iteration step. Furthermore, we describe its implementation in a software package targeting high-throughput workflows for execution on distributed-memory clusters. We demonstrate the performance of our solver on large-scale synthetic problems and show that it is robust to a wide range of noise and experimental drifts with near-ideal throughput.

Ali, Sajid (ORCID:0000000321864636)↗

Low-symmetry vacancy-related spin qubit in hexagonal boron nitride

Abstract Point defect qubits in semiconductors have demonstrated their outstanding capabilities for high spatial resolution sensing generating broad multidisciplinary interest. Hexagonal boron nitride (hBN) hosting point defect qubits have recently opened up new horizons for quantum sensing by implementing sensing foils. The sensitivity of point defect sensors in hBN is currently limited by the linewidth of the magnetic resonance signal, which is broadened due to strong hyperfine couplings. Here, we report on a vacancy-related spin qubit with an inherently low symmetry configuration, the VB2 center, giving rise to a reduced magnetic resonance linewidth at zero magnetic fields. The VB2 center is also equipped with a classical memory that can be utilized for storing population information. Using scanning transmission electron microscopy imaging, we confirm the existence of the VB2 configuration in free-standing monolayer hBN.

Chemistry↗

PURE: Scalable Phase Unwrapping with Spatial Redundant Arcs

Phase unwrapping is a key problem in many coherent imaging systems, such as syntheticapertureradar(SAR)interferometry. Ageneralformulationforredundant integration of finite differences for phase unwrapping (Costantini et al., 2010) was shown to produce a more reliable solution by exploiting redundant differential estimates. However, this technique requires a commercial linear programming solver for large-scale problems. For a linear cost function, we propose a method based on Dual Decomposition that breaks the given problem defined over a nonplanar graph into tractable sub-problems over planar subgraphs. We also propose a decomposition technique that exploits the underlying graph structure for solving thesub-problemsefficientlyandguaranteesasymptoticconvergencetotheglobally optimal solution. The experimental results demonstrate that the proposed approach is comparable to the existing state-of-the-art methods in terms of the estimate with a better runtime and memory footprint.

Lanka, Ravi↗

Local structure memory effects in the polar and nonpolar phases of MoTe 2

We use total scattering to study the reversible transition between the polar 1T' and nonpolar T d phases of layered MoTe 2 taking place at 240 K. Whereas, macroscopically, the transition appears to be first order, locally, it is not. In particular, a great deal of the stacking sequence of Te-Mo-Te layers characteristic of the polar 1T' phase persists locally in the nonpolar T d phase, and vice versa, over a broad temperature range extending about 100 K both below and above the transition. The intermixing ratio for the two sequences evolves gradually across the transition temperature, consistent with a second-order transition behavior. Here, the presence of coexisting local polar and nonpolar regions and the resulting variety of internal interfaces where the spatial inversion symmetry is broken may be behind some of the unusual electronic properties of T d –MoTe 2 , including its putative type-II Weyl semimetal state.

2-dimensional systems↗

High-order matrix-free incompressible flow solvers with GPU acceleration and low-order refined preconditioners

In this work, we present a matrix-free flow solver for high-order finite element discretizations of the incompressible Navier-Stokes and Stokes equations with GPU acceleration. For high polynomial degrees, assembling the matrix for the linear systems resulting from the finite element discretization can be prohibitively expensive, both in terms of computational complexity and memory. For this reason, it is necessary to develop matrix-free operators and preconditioners, which can be used to efficiently solve these linear systems without access to the matrix entries themselves. The matrix-free operator evaluations utilize GPU-accelerated sum-factorization techniques to minimize memory movement and maximize throughput. The preconditioners developed in this work are based on a low-order refined methodology with parallel subspace corrections, as described for diffusion problems in [1]. The saddle-point Stokes system is solved using block-preconditioning techniques, which are robust in mesh size, polynomial degree, time step, and viscosity. For the incompressible Navier-Stokes equations, we make use of projection (fractional step) methods, which require Helmholtz and Poisson solves at each time step. The performance of our flow solvers is assessed on several benchmark problems in two and three spatial dimensions.

97 MATHEMATICS AND COMPUTING↗

Globalized Newton-Krylov-Schwarz Algorithms and Software for Parallel Implicit CFD

Implicit solution methods are important in applications modeled by PDEs with disparate temporal and spatial scales. Because such applications require high resolution with reasonable turnaround, "routine" parallelization is essential. The pseudo-transient matrix-free Newton-Krylov-Schwarz (Psi-NKS) algorithmic framework is presented as an answer. We show that, for the classical problem of three-dimensional transonic Euler flow about an M6 wing, Psi-NKS can simultaneously deliver: globalized, asymptotically rapid convergence through adaptive pseudo- transient continuation and Newton's method-, reasonable parallelizability for an implicit method through deferred synchronization and favorable communication-to-computation scaling in the Krylov linear solver; and high per- processor performance through attention to distributed memory and cache locality, especially through the Schwarz preconditioner. Two discouraging features of Psi-NKS methods are their sensitivity to the coding of the underlying PDE discretization and the large number of parameters that must be selected to govern convergence. We therefore distill several recommendations from our experience and from our reading of the literature on various algorithmic components of Psi-NKS, and we describe a freely available, MPI-based portable parallel software implementation of the solver employed here.

Gropp, W. D.↗

Short-term apartment-level load forecasting using a modified neural network with selected auto-regressive features

Residential electricity load profiles and their diversity have become increasingly important to realize the benefits of Smart or Transactive Energy Networks (TENs). An important element of TENs will be practical, accurate, and implementable residential load forecasting techniques. While there have been many approaches to short-term load forecasting, few have included forecasting for individual households, partly because the high volatility and idiosyncrasies present in individual household load data can pose significant challenges. In this study, we develop a Convolutional Long Short-Term Memory-based neural network with Selected Autoregressive Features (termed a CLSAF model) to improve short-term household electricity load forecasting accuracy by employing three strategies: autoregressive features selection, exogenous features selection, and a “default” state to avoid overfitting at times of high load volatility. We include aggregations of apartments to floor and building level, because utilities may favor transactive approaches that rely on aggregator models, e.g., a cluster of consumers as opposed to an individual. We demonstrate that the CLSAF model, by virtue of its enhanced feature representation and modest computational resources, can accomplish load forecasting in a multi-family residential building across three spatial granularities (individual apartment/household, floor, and building levels), with an accuracy improvement of up to 25% compared to a persistence model. We propose a data screening technique to characterize time-series electricity-load data. This technique is suitable for integration into a TEN ecosystem and allows one to estimate confidence levels of the load forecasts to optimize computational resources and the risks associated with uncertain forecasts.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Electro-optical processing of phased array data

An on-line spatial light modulator for application as the input transducer for a real-time optical data processing system is described. The use of such a device in the analysis and processing of radar data in real time is reported. An interface from the optical processor to a control digital computer was designed, constructed, and tested. The input transducer, optical system, and computer interface have been operated in real time with real time radar data with the input data returns recorded on the input crystal, processed by the optical system, and the output plane pattern digitized, thresholded, and outputted to a display and storage in the computer memory. The correlation of theoretical and experimental results is discussed.

Casasent, D.↗

Representing the Sub-Grid Heterogeneity of Surface Precipitation in A General Circulation Model

Precipitation variability on spatial scales smaller than a typical general circulation model (GCM) grid box is often neglected, with the grid-mean precipitation rate being applied uniformly to underlying surface tiles. This reduces the extrema seen by the surface, with corresponding reductions in surface runoff and altered land-atmosphere fluxes. Here we present a novel approach to stochastically distribute precipitation across sub-grid surface tiles within a GCM. Based on 4 km Stage IV precipitation data, the scheme parameterizes the dry area fraction as a function of grid mean precipitation rate, and defines the relative distribution of intensities across non-dry surface tiles. To incorporate memory and mimic the persistence of precipitating storms, the relative intensity assigned to each sub-grid tile is determined by an autoregressive process. Using single column experiments, the scheme is shown to reproduce observed precipitation statistics at the scale of model surface tiles. We also document impacts on surface hydrology and energy partitioning, with notable increases in precipitation runoff, surface temperature variance, and the Bowen ratio.

GCM↗

Imaging Phase Segregation in Nanoscale Li x CoO 2 Single Particles

Li x CoO 2 (LCO) is a common battery cathode material that has recently emerged as a promising material for other applications including electrocatalysis and as electrochemical random access memory (ECRAM). During charge– discharge cycling LCO exhibits phase transformations that are significantly complicated by electron correlation. While the bulk phase diagram for an ensemble of battery particles has been studied extensively, it remains unclear how these phases scale to nanometer dimensions and the effects of strain and diffusional anisotropy at the single-particle scale. Understanding these effects is critical to modeling battery performance and for predicting the scalability and performance of electrocatalysts and ECRAM. Here we investigate isolated, epitaxial LiCoO 2 islands grown by pulsed laser deposition. After electrochemical cycling of the islands, conductive atomic force microscopy (c-AFM) is used to image the spatial distribution of conductive and insulating phases. Above 20 nm island thicknesses, we observe a kinetically arrested state in which the phase boundary is perpendicular to the Li-planes; we propose a model and present image analysis results that show smaller LCO islands have a higher conductive fraction than larger area islands, and the overall conductive fraction is consistent with the lithiation state. Thinner islands (14 nm), with a larger surface to volume ratio, are found to exhibit a striping pattern, which suggests surface energy can dominate below a critical dimension. When increasing force is applied through the AFM tip to strain the LCO islands, significant shifts in current flow are observed, and underlying mechanisms for this behavior are discussed. The c-AFM images are compared with photoemission electron microscopy images, which are used to acquire statistics across hundreds of particles. Finally, the results indicate that strain and morphology become more critical to electrochemical performance as particles approach nanometer dimensions.

25 ENERGY STORAGE↗

Efficient and generalizable nested Fourier-DeepONet for three-dimensional geological carbon sequestration

Geological carbon sequestration (GCS) involves injecting CO2 into subsurface geological formationsfor permanent storage. Numerical simulations could guide decisions in GCS projects by predictingCO 2 migration pathways and the pressure distribution in storage formation. However, these simula-tions are often computationally expensive due to highly coupled physics and large spatial-temporalsimulation domains. Surrogate modelling with data-driven machine learning has become a promis-ing alternative to accelerate physics-based simulations. Among these, the Fourier neural operator(FNO) has been applied to three-dimensional synthetic subsurface models. Despite its good accuracyin simulating CO 2 plume migration, it requires large computational resources in training and alsolacks generalizability. Here, to further improve performance, we have developed a nested Fourier-DeepONet by combining the expressiveness of the FNO with the modularity of a deep operatornetwork (DeepONet). This new framework is twice as efficient as a nested FNO for training and has atleast 80% lower GPU memory requirement due to its flexibility to treat temporal coordinates sepa-rately. These performance improvements are achieved without compromising prediction accuracy.In addition, the generalization and extrapolation ability of nested Fourier-DeepONet beyond thetraining range has been thoroughly evaluated. Nested Fourier-DeepONet outperformed the nestedFNO for extrapolation in time with more than 50% reduced error. It also exhibited good extrapolationaccuracy beyond the training range in terms of reservoir properties, number of wells, and injectionrate.

Lee, Jonathan E. [Department of Chemical and Envir↗