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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 631 records · Page 35
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Realization of the Werner-Holevo and Landau-Streater Quantum Channels for Qutrits on Quantum Computers.

We realize the Landau-Streater (LS) and Werner-Holevo (WH) quantum channels for qutrits on IBM quantum computers. These channels correspond to the interaction between a qutrit and its environment that results in the globally unitarily covariant qutrit transformation violating the multiplicativity of the maximal p-norm. Our realization of the LS and WH channels is based on embedding the qutrit states into states of two qubits and using the single-qubit and two-qubit CNOT gates to implement the specific interaction. We employ the standard quantum gates, hence the developed algorithm suits any quantum computer. We run our algorithm on a 5-qubit computer and a 20-qubit computer, as well as on a simulator. We quantify the quality of the implemented channels comparing their action on different input states with theoretical predictions. The overall efficiency is quantified by the fidelity between the theoretical and experimental Choi states implemented on the 20-qubit computer.

completely-positive trace-preserving map↗
DOE OSTI2022

A survey of unsupervised learning methods for high-dimensional uncertainty quantification in black-box-type problems

Constructing surrogate models for uncertainty quantification (UQ) on complex partial differential equations (PDEs) having inherently high-dimensional O(10 n ), n ≥ 2, stochastic inputs (e.g., forcing terms, boundary conditions, initial conditions) poses tremendous challenges. The “curse of dimensionality” can be addressed with suitable unsupervised learning techniques used as a pre-processing tool to encode inputs onto lower-dimensional subspaces while retaining its structural information and meaningful properties. In this work, we review and investigate thirteen dimension reduction methods including linear and nonlinear, spectral, blind source separation, convex and non-convex methods and utilize the resulting embeddings to construct a mapping to quantities of interest via polynomial chaos expansions (PCE). Here, we refer to the general proposed approach as manifold PCE (m-PCE), where manifold corresponds to the latent space resulting from any of the studied dimension reduction methods. To investigate the capabilities and limitations of these methods we conduct numerical tests for three physics-based systems (treated as black-boxes) having high-dimensional stochastic inputs of varying complexity modeled as both Gaussian and non-Gaussian random fields to investigate the effect of the intrinsic dimensionality of input data. We demonstrate both the advantages and limitations of the unsupervised learning methods and we conclude that a suitable m-PCE model provides a cost-effective approach compared to alternative algorithms proposed in the literature, including recently proposed expensive deep neural network-based surrogates and can be readily applied for high-dimensional UQ in stochastic PDEs.

42 ENGINEERING↗
DOE OSTI2021

Position Papers for the ASCR Workshop on Reimagining Codesign

On behalf of the Advanced Scientific Computing Research (ASCR) program in the US Department of Energy (DOE) Office of Science, we are organizing a Workshop on Reimagining Codesign (ReCoDe). Codesign is the process of jointly designing interoperating components of a computing system—in particular: applications, algorithms, system software, programming models, and the hardware on which they run. The goal is to maximize the overall performance, efficiency, and other desirable qualities of the system as a whole. Codesign is a standard methodology in the embedded-systems community, where space, power, and cost constraints are commonly pitted against execution speed for a tightly constrained feature set. Over the last decade, the DOE has invested in codesign efforts to foster the development of exascale computing systems for broad classes of scientific and engineering applications. The ReCoDe workshop hopes to explore how scientific applications of interest to the DOE can be accelerated through close interactions with hardware designers and software-stack developers, in which all components adapt to each other’s requirements and constraints. We want to answer the question of what are the key tools and methodologies for accomplishing codesign in today’s computing landscape, and what will be the highest impact targets for meeting DOE’s emerging mission requirements. This workshop aims to bring together DOE, industry, and academia to identify opportunities to build on past codesign successes and identify new areas that are either emerging or that may need reimagining for the future. We want to continue to find opportunities that can be pursued as a joint effort and continue to break down the traditional customer/vendor dichotomy with true partnerships. From this work, DOE will benefit from increased application performance relative to what stock hardware or existing general-purpose roadmaps can provide, and vendors will benefit from expanding their hardware’s capabilities to address needs they might have not otherwise anticipated and thereby create more widespread interest in their products. The workshop will be structured around a set of breakout sessions, with every attendee expected to participate actively in the discussions. Afterward, workshop attendees—from DOE, industry, and academia—will produce a report for ASCR that summarizes the findings made during the workshop.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1990

Application of vortex embedding to aircraft flows

A combined Eulerian/Lagrangian 'vortex embedding' method was applied to two cases. The first case involved compressible flow over a realistic fighter aircraft (X-29 fighter) at low angle of attack, for both subsonic and transonic speeds, with shock. Good agreement was obtained for computed wing surface pressures when compared to flight test data. The second case involved incompressible flow over a delta wing with round leading edges at moderate angles of attack. Strong, concentrated vortices were shown to be shed from the leading edge. The vortex embedding method appears to be an efficient solution procedure for cases where well-defined vortex sheets are shed from surfaces.

Steinhoff, John↗
NASA NTRS1973

High speed flow past wings

The analytical solution to the transonic small perturbation equation which describes steady compressible flow past finite wings at subsonic speeds can be expressed as a nonlinear integral equation with the perturbation velocity potential as the unknown function. This known formulation is substituted by a system of nonlinear algebraic equations to which various methods are applicable for its solution. Due to the presence of mathematical discontinuities in the flow solutions, however, a main computational difficulty was to ensure uniqueness of the solutions when local velocities on the wing exceeded the speed of sound. For continuous solutions this was achieved by embedding the algebraic system in an one-parameter operator homotopy in order to apply the method of parametric differentiation. The solution to the initial system of equations appears then as a solution to a Cauchy problem where the initial condition is related to the accompanying incompressible flow solution. In using this technique, however, a continuous dependence of the solution development on the initial data is lost when the solution reaches the minimum bifurcation point. A steepest descent iteration technique was therefore, added to the computational scheme for the calculation of discontinuous flow solutions. Results for purely subsonic flows and supersonic flows with and without compression shocks are given and compared with other available theoretical solutions.

Norstrud, H.↗
DOE OSTI2020

GrAMME: Semisupervised Learning Using Multilayered Graph Attention Models

Modern data analysis pipelines are becoming increasingly complex due to the presence of multiview information sources. While graphs are effective in modeling complex relationships, in many scenarios, a single graph is rarely sufficient to succinctly represent all interactions, and hence, multilayered graphs have become popular. Though this leads to richer representations, extending solutions from the single-graph case is not straightforward. Consequently, there is a strong need for novel solutions to solve classical problems, such as node classification, in the multilayered case. In this article, we consider the problem of semisupervised learning with multilayered graphs. Though deep network embeddings, e.g., DeepWalk, are widely adopted for community discovery, we argue that feature learning with random node attributes, using graph neural networks, can be more effective. To this end, we propose to use attention models for effective feature learning and develop two novel architectures, GrAMME-SG and GrAMME-Fusion, that exploit the interlayer dependences for building multilayered graph embeddings. Using empirical studies on several benchmark data sets, we evaluate the proposed approaches and demonstrate significant performance improvements in comparison with the state-of-the-art network embedding strategies. The results also show that using simple random features is an effective choice, even in cases where explicit node attributes are not available.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Optimal sensor network design for multi-scale, time-varying differential algebraic equation systems: Application to an entrained-flow gasifier refractory brick

An algorithm for optimal sensor network design for multi-scale, time-varying differential algebraic equation systems with non-separable dynamics is presented. As the process is time-varying, an integral normalized posterior error covariance of a multi-scale filter is minimized to obtain the optimal sensor locations. For reducing the computational cost, an adaptive sampling rate approach is considered for the slowly-varying variables. The algorithm is applied to a smart refractory brick with embedded sensors as part of an entrained-flow gasifier. Thermistors and interdigital capacitors are considered as candidate measurement technologies for estimating temperature and slag penetration profile along the gasifier wall. Finally, when the optimal set of sensors obtained from the algorithm is used for estimating temperature and slag penetration profiles in a multi-scale Kalman filter framework, satisfactory estimates are obtained despite high measurement noise and model mismatch.

42 ENGINEERING↗
DOE OSTI2026

Finite deformation implementation of a mixed-mode single-integral type cohesive zone with reorienting surfaces of separation

To model material ductile failure and crack propagation, cohesive zone elements can be embedded along potential fracture paths in a finite element simulation. When damage criteria are met, elements in the mesh decohere, simulating the formation and propagation of a crack. In this paper, we present a novel computational algorithm based on finite deformation theory, essential to modeling crack initiation and growth in solids undergoing large deformations. This new algorithm was formulated within a Lagrangian frame of reference to extend previous cohesive zone algorithms to include modeling crack growth in finite deformation contexts. The local coordinate system, necessary for defining an embedded cohesive zone, is constructed based upon the current configuration and is updated within the nonlinear iteration process, thereby resulting in the convergence of the solution for a growing crack in a large deformation quasi-static setting. The model’s accuracy was demonstrated by comparing finite element model simulation results with the analytic case of a constant surface separation, as shown in the verification examples. The power and efficacy of the algorithm to capture large deformations during crack growth were then demonstrated with a double cantilever beam example case. It indicates that the model can be applied to a variety of physical circumstances for predicting crack initiation and growth with delamination and fracture.

42 ENGINEERING↗
DOE OSTI2024

CRISPR-COPIES: an in silico platform for discovery of neutral integration sites for CRISPR/Cas-facilitated gene integration

Abstract The CRISPR/Cas system has emerged as a powerful tool for genome editing in metabolic engineering and human gene therapy. However, locating the optimal site on the chromosome to integrate heterologous genes using the CRISPR/Cas system remains an open question. Selecting a suitable site for gene integration involves considering multiple complex criteria, including factors related to CRISPR/Cas-mediated integration, genetic stability, and gene expression. Consequently, identifying such sites on specific or different chromosomal locations typically requires extensive characterization efforts. To address these challenges, we have developed CRISPR-COPIES, a COmputational Pipeline for the Identification of CRISPR/Cas-facilitated intEgration Sites. This tool leverages ScaNN, a state-of-the-art model on the embedding-based nearest neighbor search for fast and accurate off-target search, and can identify genome-wide intergenic sites for most bacterial and fungal genomes within minutes. As a proof of concept, we utilized CRISPR-COPIES to characterize neutral integration sites in three diverse species: Saccharomyces cerevisiae, Cupriavidus necator, and HEK293T cells. In addition, we developed a user-friendly web interface for CRISPR-COPIES (https://biofoundry.web.illinois.edu/copies/). We anticipate that CRISPR-COPIES will serve as a valuable tool for targeted DNA integration and aid in the characterization of synthetic biology toolkits, enable rapid strain construction to produce valuable biochemicals, and support human gene and cell therapy applications.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Really Embedding Domain-Specific Languages into C++

The following topics are dealt with: program compilers; optimising compilers; parallel processing; software engineering; learning (artificial intelligence); multiprocessing systems; shared memory systems; optimisation; computational complexity; specification languages.

Finkel, Hal J.↗
NASA NTRS1993

Multimission high speed spacecraft simulation for the Galileo and Cassini missions

A simulation system has been developed which is capable of bit level simulation of spacecraft data systems. Object oriented techniques and an embedded interpreted language have been employed to produce a highly configurable tool for control and viewing of spacecraft states. Parallel processing computers have been used for running simulations to achieve execution performance of up to ten times real time, which allows for effective utilization of the simulator in testing spacecraft command sequences before they are committed to operation. Elements of simulations can be reused as-is in the construction of new simulators.

Morrissett, Alan↗
NASA NTRS2001

A Parallel Cartesian Approach for External Aerodynamics of Vehicles with Complex Geometry

This workshop paper presents the current status in the development of a new approach for the solution of the Euler equations on Cartesian meshes with embedded boundaries in three dimensions on distributed and shared memory architectures. The approach uses adaptively refined Cartesian hexahedra to fill the computational domain. Where these cells intersect the geometry, they are cut by the boundary into arbitrarily shaped polyhedra which receive special treatment by the solver. The presentation documents a newly developed multilevel upwind solver based on a flexible domain-decomposition strategy. One novel aspect of the work is its use of space-filling curves (SFC) for memory efficient on-the-fly parallelization, dynamic re-partitioning and automatic coarse mesh generation. Within each subdomain the approach employs a variety reordering techniques so that relevant data are on the same page in memory permitting high-performance on cache-based processors. Details of the on-the-fly SFC based partitioning are presented as are construction rules for the automatic coarse mesh generation. After describing the approach, the paper uses model problems and 3- D configurations to both verify and validate the solver. The model problems demonstrate that second-order accuracy is maintained despite the presence of the irregular cut-cells in the mesh. In addition, it examines both parallel efficiency and convergence behavior. These investigations demonstrate a parallel speed-up in excess of 28 on 32 processors of an SGI Origin 2000 system and confirm that mesh partitioning has no effect on convergence behavior.

Aftosmis, M. J.↗
NASA NTRS2013

Distributed Prognostics and Health Management with a Wireless Network Architecture

A heterogeneous set of system components monitored by a varied suite of sensors and a particle-filtering (PF) framework, with the power and the flexibility to adapt to the different diagnostic and prognostic needs, has been developed. Both the diagnostic and prognostic tasks are formulated as a particle-filtering problem in order to explicitly represent and manage uncertainties in state estimation and remaining life estimation. Current state-of-the-art prognostic health management (PHM) systems are mostly centralized in nature, where all the processing is reliant on a single processor. This can lead to a loss in functionality in case of a crash of the central processor or monitor. Furthermore, with increases in the volume of sensor data as well as the complexity of algorithms, traditional centralized systems become for a number of reasons somewhat ungainly for successful deployment, and efficient distributed architectures can be more beneficial. The distributed health management architecture is comprised of a network of smart sensor devices. These devices monitor the health of various subsystems or modules. They perform diagnostics operations and trigger prognostics operations based on user-defined thresholds and rules. The sensor devices, called computing elements (CEs), consist of a sensor, or set of sensors, and a communication device (i.e., a wireless transceiver beside an embedded processing element). The CE runs in either a diagnostic or prognostic operating mode. The diagnostic mode is the default mode where a CE monitors a given subsystem or component through a low-weight diagnostic algorithm. If a CE detects a critical condition during monitoring, it raises a flag. Depending on availability of resources, a networked local cluster of CEs is formed that then carries out prognostics and fault mitigation by efficient distribution of the tasks. It should be noted that the CEs are expected not to suspend their previous tasks in the prognostic mode. When the prognostics task is over, and after appropriate actions have been taken, all CEs return to their original default configuration. Wireless technology-based implementation would ensure more flexibility in terms of sensor placement. It would also allow more sensors to be deployed because the overhead related to weights of wired systems is not present. Distributed architectures are furthermore generally robust with regard to recovery from node failures.

Goebel, Kai↗
NASA NTRS2017

Classification of Wildfires from MODIS Data Using Neural Networks

Wildfires are destructive to both life and property, which necessitates an approach to quickly and autonomously detect these events from orbital observatories. This talk will introduce a neural network based approach for classifying wildfires in MODIS multispectral data, and will show how it could be applied to a constellation of low-cost CubeSats. The approach combines training a deep neural network on the ground using high performance consumer GPUs, with a highly optimized inference system running on a flight-proven embedded processor. Normally neural networks execute on hardware orders of magnitude more powerful than anything found in a space-based computer, therefore the inference system is designed to be performance even on the most modest of platforms. This implementation is able to be significantly more accurate than previous neural network implementations, while also approaching the accuracy of the state-of-the-art MODFIRE data products.

Artificial Intelligence↗
NASA NTRS2022

Polarization as a Discriminator of Light-Absorbing Impurities in or Above Snow

This conceptual study presents advanced radiative transfer computations of light polarization originating from a snowpack consisting of nonspherical grains and variable content of light-absorbing impurities, either embedded in the snowpack or (with the same optical properties) lofted above it in the form of atmospheric aerosols. The results highlight the importance of considering shapes other than spherical for the snow grains, which otherwise can lead to non-negligible errors in the retrieval of snow albedo from remote sensing observations. More importantly, it is found that polarimetric measurements provide a means to partition light-absorbing impurities embedded in the snowpack from absorbing aerosols aloft, a task traditionally prohibitive for sensors capable exclusively of measurements of total reflectance. Heritage techniques to obtain snow grain size from shortwave infrared observations of total reflectance are well established, as are those that leverage polarimetric, multiangular observations across the entire optical spectrum to characterize the optical and microphysical properties of atmospheric aerosols. The polarization signatures of near-infrared (e.g., 864 nm) observations carry critical information on snow grain shape. The prospected launch of space-borne polarimeters with proven accuracy, therefore, advocates for the development of data inversion schemes, to boost the accuracy of simultaneous retrievals of atmospheric and surface parameters in the polar and snow-covered regions, critical to climate studies.

light polarization↗
NASA NTRS1989

TranAir: Recent advances and applications

TranAir is a computer code which solves the full-potential equation for transonic flow about very general and complex configurations. Piecewise flat surface panels are used to describe the surface geometry. This paneled definition is then embedded in an unstructured cartesian flow field grid. Finite elements are used in the discretization of the flow field grid in a manner which is fully conservative and second-order accurate. Since geometries may be defined with relative ease, and since the user is not involved in the generation of the flow field grid, computational results may be generated rather quickly for a wide range of geometries. For transonic cases in the cruise angle-of-attack range, TranAir has generated results which are in generally good agreement with both Euler results and wind tunnel data. A typical transonic case runs in 1 to 2 CPU hours on a Cray X-MP. For subcritical cases, the code runs in 15 to 30 CPU minutes, even for geometries in which several thousand surface panels are used in the definition. This ability to rapidly and accurately provide both subsonic and transonic predictions about very complex aircraft configurations gives TranAir the potential of being a very powerful and widely used design tool.

Madson, Michael D.↗
DOE OSTI2023

Coupling SCALE with DAKOTA for Axial Burnup Profiles Assessment in Burnup Credit

This paper presents a computational study that demonstrates the application of the SCALE code system in conjunction with the Design Analysis Kit for Optimization and Terascale Applications (DAKOTA) for the analysis of key factors influencing the evaluation of burnup credit (BUC) in pressurized water reactors (PWRs). The primary objective of this analysis is to characterize the model by utilizing parameterization, uncertainty quantification, and optimization studies. Using this approach, we can comprehensively assess the system and conduct informed predictive studies. This study highlights the effectiveness of the SCALE code system integrated within the DAKOTA framework in terms of efficiency and capability. With the coupling of the burnup code ORIGAMI with the CSAS or TSUNAMI-3D sequence embedded in a DAKOTA analysis, we can characterize the factors that influence the k eff of PWR 17x17 spent nuclear fuel (SNF) in the GBC-32 computational benchmark cask for the assessment of BUC in criticality safety analysis. The coupling methodology used in this study is not exclusive to BUC analysis. However, the choice to apply this methodology to the BUC problem is particularly significant because of the diverse range of aspects it encompasses in nuclear criticality safety analyses. This problem presents a unique opportunity to explore and address multiple facets of such analyses related to BUC and illustrates the capability of the SCALE code system with DAKOTA. This analysis makes use of historical reference data for the axial burnup profile, where the entire space within the bounds is considered. Both SCALE and DAKOTA are currently integrated in the Nuclear Energy Advanced Modeling Simulation (NEAMS) Workbench code system, which has a user-friendly graphical interface that simplifies the setup of simulations and configuration of input parameters as well as the visualization of simulation results.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2019

VeloxChem: A Python-driven density-functional theory program for spectroscopy simulations in high-performance computing environments

An open-source program named VeloxChem has been developed for the calculation of electronic real and complex linear response functions at the levels of Hartree–Fock and Kohn–Sham density functional theories. With an object-oriented program structure written in a Python/C++ layered fashion, VeloxChem enables time-efficient prototyping of novel scientific approaches without sacrificing computational efficiency, so that molecular systems involving up to and beyond 500 second-row atoms (or some 10,000 contracted and in part diffuse Gaussian basis functions) can be routinely addressed. In addition, VeloxChem is equipped with a polarizable embedding scheme for the treatment of the classical electrostatic interactions with an environment that in turn is modeled by atomic site charges and polarizabilities. The underlying hybrid message passing interface (MPI)/open multiprocessing (OpenMP) parallelization scheme makes VeloxChem suitable for execution in high-performance computing cluster environments, showing even slightly beyond linear scaling for the Fock matrix construction with use of up to 16,384 central processing unit (CPU) cores. An efficient—with respect to convergence rate and overall computational cost—multifrequency/gradient complex linear response equation solver enables calculations not only of conventional spectra, such as visible/ultraviolet/X-ray electronic absorption and circular dichroism spectra, but also time-resolved linear response signals as due to ultra-short weak laser pulses.

97 MATHEMATICS AND COMPUTING↗