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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 1,711 records · Page 95
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Theory and Simulation of Ultrafast Multidimensional Nonlinear X-ray Spectroscopy of Molecules (Final Report)

Emerging X-ray free electron laser (XFEL) beam sources offer new types of probes of matter with unprecedented spatial and temporal resolutions. These experimental advances must be met by robust theoretical and computational tools that provide predictive modeling capacity of the underlining electronic and structural dynamics. The latter will be essential for the design of sophisticated multi-pulse experiments and for their interpretation. The proposed research effort will focus on developing cutting- edge simulation tools for nonlinear multidimensional X-ray/optical spectroscopies and aims to address key questions in Priority Research Opportunities 1 (Probing and controlling electron motion within a molecule) and 3 (Capturing rare events and intermediate states in the transformation of matter) as mentioned in the BES Roundtable Report “Opportunities for Basic Research at the Frontiers of XFEL Ultrafast Science”. XFEL multidimensional nonlinear techniques, which combine sequences of X-ray and possibly optical pulses, provide a unique experimental toolbox for probing the dynamics of core and valence electronic excitations, as well as material structure. Predictive modeling of these dynamical processes requires the combination of analytical theory for nonlinear interactions of light and matter, robust quantum-chemical methodologies for the accurate description of electronic structure of various materials, and multiscale ab initio electron and nuclear dynamics techniques operating beyond Born-Oppenheimer approximation. These challenges will be addressed with three research thrusts (i) Develop and implement theoretical apparatus for modeling a broad range of multidimensional spectroscopic techniques enabled by present and upcoming XFEL facilities. This thrust also includes the incorporation of a computational module in the DOE supported open-source NWChem computational chemistry package as well as the development of other open-source codes ready for dissemination across a broad user base; (ii) Propose and design new multi-pulse experiments that make use of the capabilities of the incoming LCLS-II facility; (iii) Perform selected applications to specific molecular systems that can be carried out at LCLS-II and demonstrate how these X-ray sources may be used to study nonadiabatic dynamics through conical interactions, electronic correlations in multi-core excitons, and charge transfer/energy transfer processes. The proposed research will be carried out by a multi-disciplinary four-institution research team which combines academia and national laboratories and spans the broad and necessary expertise in theoretical spectroscopy, nonlinear optics, quantum chemistry, molecular non-adiabatic dynamics and code development. The work will be performed in a highly interactive team environment with junior researchers shared between institutions thus cementing cross- disciplinary interactions. The developed simulation tools will be immediately deployed for XFEL facility users, both experimentalists and theorists, via freely distributed codes and databases. Altogether, this project will facilitate establishing XFEL-based multidimensional spectroscopies as a novel diagnostic tool for monitoring electronic and structural dynamics in molecular materials.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1981

Computer simulation of current collection in a plasma environment

The pattern of current collection by a biased strip of stainless steel placed in the plasma environment produced by a 30 cm Kaufman ion thruster is studied. Two positions of the collector relative to the ion source were used. Edge on, in which case currents were measured on both sides of the collector, and face on, in which case currents were again measured on both sides of the collector. In the latter case, the surface of the collector that faces the ion thruster is referred to as the front face, the other side as the back face. A qualitative summary of the experimental results is presented.

Zei, D.↗
NASA NTRS2000

Computation of Feedback Aeroacoustic System by the CE/SE Method

It is well known that due to vortex shedding in high speed flow over cutouts, cavities, and gaps, intense noise may be generated. Strong tonal oscillations occur in a feedback cycle in which the vortices shed from the upstream edge of the cavity convect downstream and impinge on the cavity lip, generating acoustic waves that propagate upstream to excite new vortices. Numerical simulation of such a complicated process requires a scheme that can: (1) resolve acoustic waves with low dispersion and numerical dissipation, (2) handle nonlinear and discontinuous waves (e.g. shocks), and (3) have an effective (near field) nonreflecting boundary condition (NRBC). The new space time conservation element and solution element method, or CE/SE for short, is a numerical method that meets the above requirements.

Loh, Ching Y.↗
DOE OSTI2020

Cognition at the Point of Sensing

Over the last 15 years, compressive sensing techniques have been developed which have the potential to greatly reduce the amount of data collected by systems while preserving the amount of information obtained. A cost of this efficiency is that a computationally-intensive optimization routine must be used to put the sensed data into a form that a person can interpret. At the same time, machine learning techniques have experienced tremendous growth as well. Machines have demonstrated the ability learn how to effectively perform tasks such as detection and classification at speeds much faster than humanly possible. Our goal in this project was to study the feasibility of using compressive sensing systems "at the edge." That is, how can compressive sensing sensors be deployed such that information is created at the remote sensor rather than sending raw data to a central processing location? Studies were performed to analyze whether machine learning could be done on the compressively sensed data in its raw form. If a machine is performing the task, is it possible to do so without putting the data into a human interpretable form? We show that this is possible for some systems, in particular a compressive sensing snapshot imaging spectrometer. Machine learning tasks were demonstrated to be more effective and more robust to noise when the machine learning algorithm worked on data in its raw form. This system is shown to outperform a traditional spectrometer. Techniques for reducing the complexity of the reconstruction routine were also analyzed. Techniques for such as data regularization, deep neural networks, and matrix completion were studied and shown to have benefits over traditional reconstruction techniques. In this project we showed that compressive sensing sensors are indeed feasible at the edge. As always, sensors and algorithms must be carefully tuned to work in the constrained environment. In this project we developed tools and techniques to enable those analyses.

47 OTHER INSTRUMENTATION↗
NASA NTRS2021

Pretest Computational Assessment of Boundary Layer Transition in the NASA Juncture Flow Model with an NACA 0015-Based Wing

The first two phases of the NASA Juncture Flow experiment were carried out on a DLR-F6 swept-wing model and were designed to provide “CFD validation-quality” data toward the assessment and improvement of existing CFD turbulence models in predicting onset and extent of three-dimensional separated flow near the wing-juncture trailing-edge region. The next phase of experiments will involve an NACA 0015-based swept wing, as prior risk reduction experiments had indicated that this wing shape resulted in reduced separation near the juncture region than the DLR-F6 wing, thus providing a better option to evaluate the ability of CFD models to predict incipient turbulent separation. The NACA 0015 measurements will also include IR thermography to infer the variation of transition front with respect to an increasing angle of attack. The primary objective of this work is to computationally make a preliminary assessment of the transition front on both surfaces of the NACA 0015 wing at a crank-chord-based Reynolds number of 2.4 x 106 for four different angles of attack, (0°, 2.5°, 5°, and 7.5°) and to determine the dominant mechanisms responsible for transition. This assessment includes both RANS-based transition models from NASA’s OVERFLOW 2.3b flow solver and linear parabolized stability equations (PSE) stability analysis based on the Langley Stability and Transition Analysis code, LASTRAC. Linear PSE results indicate that the upper surface of the wing is dominated by Tollmien- Schlichting (TS) instabilities, and that the laminar flow region shrinks from about 50% chord to a very small region just downstream of the attachment line as the angle of attack is increased from 0° to 7.5°. Consequently, the transition fronts predicted by the Spalart- Allmaras-based amplification factor transport (AFT-2017b) equation model (which accounts for the TS instabilities alone) and the Menter’s shear-stress transport equation (SST2003)- based Langtry-Menter transition model with ability to account for both TS and crossflow effects (LM2015) compare well with those predicted using linear PSE. On the lower surface of the wing, stationary crossflow (CF) instabilities begin to appear on the inboard portion of the wing in addition to the TS-instabilities for the larger angles of attack (5° and 7.5°), further reducing the laminar flow extent within the inboard region. The LM2015 model that accounts for CF effects is able to replicate this trend but appears to predict a slightly earlier transition. The outcome of this effort will inform the experiment and, when the actual experimental data become available, provide further opportunity to assess and improve the various transition models.

CFD modeling↗
DOE OSTI2026

Analysis of Second Target Station Target Removal Dose Rates

The Second Target Station (STS) project at Oak Ridge National Laboratory’s spallation neutron source is a crucial initiative for maintaining U.S. leadership in neutron sciences. The STS aims to create the world’s brightest pulsed cold neutron source, enabling cutting-edge research across various scientific disciplines. To ensure safe and efficient maintenance operations, understanding the effects of shutdown dose rates from activated components within the STS target systems is essential. This study establishes a computational framework for calculating decay gamma sources and subsequent shutdown dose rates utilizing advanced methods to account for all activation channels, including high-energy interactions down to thermal neutron capture. This study describes a novel integration of multiple tools and provides an effective means of analyzing activation and shutdown dose rates at spallation neutron facilities. A custom-developed script automates the decay gamma source generation process, ensuring proper sampling during the variance reduction phase, which is critical for accurate predictions of shutdown dose rates.

Transmutation↗
DOE OSTI2025

Exploring the relation between transonic dislocation glide and stacking fault width in FCC metals

Theory predicts limiting gliding velocities that dislocations cannot overcome. Computational and recent experiments have shown that these limiting velocities are soft barriers and dislocations can reach transonic speeds in high rate plastic deformation scenarios. In this paper we systematically examine the mobility of edge and screw dislocations in several face centered cubic (FCC) metals (Al, Au, Pt, and Ni) in the extreme large-applied-stress regime using molecular dynamics simulations. Our results show that edge dislocations are more likely to move at transonic velocities due to their high mobility and lower limiting velocity than screw dislocations. Importantly, among the considered FCC metals, the dislocation core structure determines the dislocation’s ability to reach transonic velocities. This is likely due to the variation in stacking fault width due to relativistic effects near the limiting velocities.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Towards Compact Neural Networks via End-to-End Training: A Bayesian Tensor Approach with Automatic Rank Determination

Post-training model compression can reduce the inference costs of deep neural networks, but uncompressed training still consumes enormous hardware resources and energy. To enable low-energy training on edge devices, it is highly desirable to directly train a compact neural network from scratch with a low memory cost. Low-rank tensor decomposition is an effective approach to reduce the memory and computing costs of large neural networks. However, directly training low-rank tensorized neural networks is a very challenging task because it is hard to determine a proper tensor rank a priori, and the tensor rank controls both model complexity and accuracy. Here, this paper presents a novel end-to-end framework for low-rank tensorized training. We first develop a Bayesian model that supports various low-rank tensor formats (e.g., CANDECOMP/PARAFAC, Tucker, tensor-train, and tensor-train matrix) and reduces neural network parameters with automatic rank determination during training. Then we develop a customized Bayesian solver to train large-scale tensorized neural networks. Our training methods shows orders-of-magnitude parameter reduction and little accuracy loss (or even better accuracy) in the experiments. On a very large deep learning recommendation system with over 4.2 ×10 9 model parameters, our method can reduce the parameter number to 1.6 ×10 5 automatically in the training process (i.e., by 2.6 ×10 4 times) while achieving almost the same accuracy. Code is available at https://github.com/colehawkins/bayesian-tensor-rank-determination.

compact neural networks↗
NASA NTRS1975

An analysis method for two-dimensional transonic viscous flow

A method for the approximate calculation of transonic flow over airfoils, including shock waves and viscous effects, is described. Numerical solutions are obtained by use of a computer program which is discussed in the appendix. The importance of including the boundary layer in the analysis is clearly demonstrated, as well as the need to improve on existing procedures near the trailing edge. Comparisons between calculations and experimental data are presented for both conventional and supercritical airfoils, emphasis being on the surface pressure distribution, and good agreement is indicated.

Bavitz, P. C.↗
NASA NTRS1977

Obstacle detection by rapid estimation scheme with data scaling

A data scaling technique is proposed to improve the performance of a rapid estimation scheme for analyzing rover rangefinder data in the specific area of obstacle outline characterization. The scaling transformation involves multiplying the measured beam length times a scale factor and taking the logarithm in a certain base. Although analysis shows that introducing the scaling transformation has no primary effect on the detection ability and that there is no apparent signal-to-noise ratio improvement, computer simulations show a reduction in the number of false jumps. In the 40-m range the use of data scaling cleared the foreground of obstacles of noise and obtained definition of the near edge of a crater.

Marynowski, R. C.↗
NASA NTRS1982

Fast generation of three-dimensional computational boundary-conforming periodic grids of C-type

A fast computer program, GRID3C, was developed to generate multilevel three dimensional, C type, periodic, boundary conforming grids for the calculation of realistic turbomachinery and propeller flow fields. The technique is based on two analytic functions that conformally map a cascade of semi-infinite slits to a cascade of doubly infinite strips on different Riemann sheets. Up to four consecutively refined three dimensional grids are automatically generated and permanently stored on four different computer tapes. Grid nonorthogonality is introduced by a separate coordinate shearing and stretching performed in each of three coordinate directions. The grids are easily clustered closer to the blade surface, the trailing and leading edges and the hub or shroud regions by changing appropriate input parameters. Hub and duct (or outer free boundary) have different axisymmetric shapes. A vortex sheet of arbitrary thickness emanating smoothly from the blade trailing edge is generated automatically by GRID3C. Blade cross sectional shape, chord length, twist angle, sweep angle, and dihedral angle can vary in an arbitrary smooth fashion in the spanwise direction.

Dulikravich, D. S.↗
NASA NTRS1993

Aerodynamic heating environment definition/thermal protection system selection for the HL-20

Definition of the aerothermal environment is critical to any vehicle such as the HL-20 Personnel Launch System that operates within the hypersonic flight regime. Selection of an appropriate thermal protection system design is highly dependent on the accuracy of the heating-environment prediction. It is demonstrated that the entry environment determines the thermal protection system design for this vehicle. The methods used to predict the thermal environment for the HL-20 Personnel Launch System vehicle are described. Comparisons of the engineering solutions with computational fluid dynamic predictions, as well as wind-tunnel test results, show good agreement. The aeroheating predictions over several critical regions of the vehicle, including the stagnation areas of the nose and leading edges, windward centerline and wing surfaces, and leeward surfaces, are discussed. Results of predictions based on the engineering methods found within the MINIVER aerodynamic heating code are used in conjunction with the results of the extensive wind-tunnel tests on this configuration to define a flight thermal environment. Finally, the selection of the thermal protection system based on these predictions and current technology is described.

Wurster, K. E.↗
NASA NTRS1993

ACE: A distributed system to manage large data archives

Competitive pressures in the oil and gas industry are requiring a much tighter integration of technical data into E and P business processes. The development of new systems to accommodate this business need must comprehend the significant numbers of large, complex data objects which the industry generates. The life cycle of the data objects is a four phase progression from data acquisition, to data processing, through data interpretation, and ending finally with data archival. In order to implement a cost effect system which provides an efficient conversion from data to information and allows effective use of this information, an organization must consider the technical data management requirements in all four phases. A set of technical issues which may differ in each phase must be addressed to insure an overall successful development strategy. The technical issues include standardized data formats and media for data acquisition, data management during processing, plus networks, applications software, and GUI's for interpretation of the processed data. Mass storage hardware and software is required to provide cost effective storage and retrieval during the latter three stages as well as long term archival. Mobil Oil Corporation's Exploration and Producing Technical Center (MEPTEC) has addressed the technical and cost issues of designing, building, and implementing an Advanced Computing Environment (ACE) to support the petroleum E and P function, which is critical to the corporation's continued success. Mobile views ACE as a cost effective solution which can give Mobile a competitive edge as well as a viable technical solution.

Daily, Mike I.↗
NASA NTRS2009

Understanding the Scalability of Bayesian Network Inference using Clique Tree Growth Curves

Bayesian networks (BNs) are used to represent and efficiently compute with multi-variate probability distributions in a wide range of disciplines. One of the main approaches to perform computation in BNs is clique tree clustering and propagation. In this approach, BN computation consists of propagation in a clique tree compiled from a Bayesian network. There is a lack of understanding of how clique tree computation time, and BN computation time in more general, depends on variations in BN size and structure. On the one hand, complexity results tell us that many interesting BN queries are NP-hard or worse to answer, and it is not hard to find application BNs where the clique tree approach in practice cannot be used. On the other hand, it is well-known that tree-structured BNs can be used to answer probabilistic queries in polynomial time. In this article, we develop an approach to characterizing clique tree growth as a function of parameters that can be computed in polynomial time from BNs, specifically: (i) the ratio of the number of a BN's non-root nodes to the number of root nodes, or (ii) the expected number of moral edges in their moral graphs. Our approach is based on combining analytical and experimental results. Analytically, we partition the set of cliques in a clique tree into different sets, and introduce a growth curve for each set. For the special case of bipartite BNs, we consequently have two growth curves, a mixed clique growth curve and a root clique growth curve. In experiments, we systematically increase the degree of the root nodes in bipartite Bayesian networks, and find that root clique growth is well-approximated by Gompertz growth curves. It is believed that this research improves the understanding of the scaling behavior of clique tree clustering, provides a foundation for benchmarking and developing improved BN inference and machine learning algorithms, and presents an aid for analytical trade-off studies of clique tree clustering using growth curves.

Mengshoel, Ole Jakob↗
NASA NTRS2010

Understanding the Scalability of Bayesian Network Inference Using Clique Tree Growth Curves

One of the main approaches to performing computation in Bayesian networks (BNs) is clique tree clustering and propagation. The clique tree approach consists of propagation in a clique tree compiled from a Bayesian network, and while it was introduced in the 1980s, there is still a lack of understanding of how clique tree computation time depends on variations in BN size and structure. In this article, we improve this understanding by developing an approach to characterizing clique tree growth as a function of parameters that can be computed in polynomial time from BNs, specifically: (i) the ratio of the number of a BN s non-root nodes to the number of root nodes, and (ii) the expected number of moral edges in their moral graphs. Analytically, we partition the set of cliques in a clique tree into different sets, and introduce a growth curve for the total size of each set. For the special case of bipartite BNs, there are two sets and two growth curves, a mixed clique growth curve and a root clique growth curve. In experiments, where random bipartite BNs generated using the BPART algorithm are studied, we systematically increase the out-degree of the root nodes in bipartite Bayesian networks, by increasing the number of leaf nodes. Surprisingly, root clique growth is well-approximated by Gompertz growth curves, an S-shaped family of curves that has previously been used to describe growth processes in biology, medicine, and neuroscience. We believe that this research improves the understanding of the scaling behavior of clique tree clustering for a certain class of Bayesian networks; presents an aid for trade-off studies of clique tree clustering using growth curves; and ultimately provides a foundation for benchmarking and developing improved BN inference and machine learning algorithms.

Mengshoel, Ole J.↗
NASA NTRS1977

Prediction of in-depth oxidation distribution of reinforced carbon-carbon materials for Space Shuttle leading edges

A method was developed for predicting oxidation distribution through the thickness of reinforced carbon-carbon material in an earth atmospheric entry environment. A mathematical model was developed which describes oxygen diffusion and reaction rates within material pores. Pertinent rate constants were derived, and material mass loss was computed for a range of temperatures and pressures. Results indicate that both temperature and pressure have an important effect on mass loss distribution. Analytical results were quite consistent with results of ground oxidation tests.

Medford, J. E.↗
DOE OSTI2024

Geometric representations of braid and Yang–Baxter gates

Brick-wall circuits composed of the Yang–Baxter gates are integrable. It becomes an important tool to study the quantum many-body system out of equilibrium. To put the Yang–Baxter gate on quantum computers, it has to be decomposed into the native gates of quantum computers. It is favorable to apply the least number of native two-qubit gates to construct the Yang–Baxter gate. We study the geometric representations of all X-type braid gates and their corresponding Yang–Baxter gates via the Yang–Baxterization. We find that the braid and Yang–Baxter gates can only exist on certain edges and faces of the two-qubit tetrahedron. We identify the parameters by which the braid and Yang–Baxter gates are the Clifford gate, the matchgate, and the dual-unitary gate. The geometric representations provide the optimal decompositions of the braid and Yang–Baxter gates in terms of other two-qubit gates. We also find that the entangling powers of the Yang–Baxter gates are determined by the spectral parameters. Our results provide the necessary conditions to construct the braid and Yang–Baxter gates on quantum computers.

97 MATHEMATICS AND COMPUTING↗