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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 577 records · Page 32
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

An efficient method to estimate the probability density of seismic Green's functions

We present a computationally efficient method to approximate the probability distribution of seismic Green's functions given the uncertainty of an Earth model. The method is based on the Karhunen-Loève (KL) theorem and an approximation of the Green's function (or seismogram) covariance. Using Monte Carlo (MC) simulations as a control case, we demonstrate that our KL-based method can accurately reproduce a probability distribution of seismograms that results from an uncertain Earth model for a MC-derived seismogram covariance. We then describe a method to estimate the covariance of the seismograms resulting from those Earth models that is not based on MC simulations. We use the estimated Green's function covariance in conjunction with our KL-based method to produce a Green's function probability distribution, and compare that distribution to a Green's function probability distribution produced using a MC finite difference method. We find that the Green's function probability distribution approximated using our KL-based method generally mimics that produced using the MC simulations, especially for direct-arriving body waves. However the accuracy of the KL-based method generally decreases for later times in the simulated Green's function distribution.

58 GEOSCIENCES↗
DOE OSTI2023

SQMBox: Interfacing a semiempirical integral library to modular ab initio electronic structure enables new semiempirical methods

Ab initio and semiempirical electronic structure methods are usually implemented in separate software packages or use entirely different code paths. As a result, it can be time-consuming to transfer an established ab initio electronic structure scheme to a semiempirical Hamiltonian. Here we present an approach to unify ab initio and semiempirical electronic structure code paths based on a separation of the wavefunction ansatz and the needed matrix representations of operators. With this separation, the Hamiltonian can refer to either an ab initio or semiempirical treatment of the resulting integrals. We built a semiempirical integral library and interfaced it to the GPU-accelerated electronic structure code TeraChem. Equivalency between ab initio and semiempirical tight-binding Hamiltonian terms is assigned according to their dependence on the one-electron density matrix. The new library provides semiempirical equivalents of the Hamiltonian matrix and gradient intermediates, corresponding to those provided by the ab initio integral library. This enables the straightforward combination of semiempirical Hamiltonians with the full pre-existing ground and excited state functionality of the ab initio electronic structure code. We demonstrate the capability of this approach by combining the extended tight-binding method GFN1-xTB with both spin-restricted ensemble-referenced Kohn–Sham and complete active space methods. We also present a highly efficient GPU implementation of the semiempirical Mulliken-approximated Fock exchange. The additional computational cost for this term becomes negligible even on consumer-grade GPUs, enabling Mulliken-approximated exchange in tight-binding methods for essentially no additional cost.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1978

Development of advanced stability theory suction prediction techniques for laminar flow control

The problem of obtaining accurate estimates of suction requirements on swept laminar flow control wings was discussed. A fast accurate computer code developed to predict suction requirements by integrating disturbance amplification rates was described. Assumptions and approximations used in the present computer code are examined in light of flow conditions on the swept wing which may limit their validity.

Srokowski, A. J.↗
NASA NTRS1987

An adaptive algorithm for motion compensated color image coding

This paper presents an adaptive algorithm for motion compensated color image coding. The algorithm can be used for video teleconferencing or broadcast signals. Activity segmentation is used to reduce the bit rate and a variable stage search is conducted to save computations. The adaptive algorithm is compared with the nonadaptive algorithm and it is shown that with approximately 60 percent savings in computing the motion vector and 33 percent additional compression, the performance of the adaptive algorithm is similar to the nonadaptive algorithm. The adaptive algorithm results also show improvement of up to 1 bit/pel over interframe DPCM coding with nonuniform quantization. The test pictures used for this study were recorded directly from broadcast video in color.

Kwatra, Subhash C.↗
NASA NTRS2001

CFD Simulations in Support of Shuttle Orbiter Contingency Abort Aerodynamic Database Enhancement

Modern Computational Fluid Dynamics (CFD) techniques were used to compute aerodynamic forces and moments of the Space Shuttle Orbiter in specific portions of contingency abort trajectory space. The trajectory space covers a Mach number range of 3.5-15, an angle-of-attack range of 20deg-60deg, an altitude range of 100-190 kft, and several different settings of the control surfaces (elevons, body flap, and speed brake). Presented here are details of the methodology and comparisons of computed aerodynamic coefficients against the values in the current Orbiter Operational Aerodynamic Data Book (OADB). While approximately 40 cases have been computed, only a sampling of the results is provided here. The computed results, in general, are in good agreement with the OADB data (i.e., within the uncertainty bands) for almost all the cases. However, in a limited number of high angle-of-attack cases (at Mach 15), there are significant differences between the computed results, especially the vehicle pitching moment, and the OADB data. A preliminary analysis of the data from the CFD simulations at Mach 15 shows that these differences can be attributed to real-gas/Mach number effects. The aerodynamic coefficients and detailed surface pressure distributions of the present simulations are being used by the Shuttle Program in the evaluation of the capabilities of the Orbiter in contingency abort scenarios.

Papadopoulos, Periklis E.↗
DOE OSTI2021

A practical extension of the recursive multi-fidelity model for the emulation of hole closure experiments

We report in regimes of high strain rate, the strength of materials often cannot be measured directly in experiments. Instead, the strength is inferred based on an experimental observable, such as a change in shape, that is matched by simulations supported by a known strength model. In hole closure experiments, the rate and degree to which a central hole in a plate of material closes during a dynamic loading event are used to infer material strength parameters. Due to the complexity of the experiment, many computationally expensive, three-dimensional simulations are necessary to train an emulator for calibration or other analyses. These simulations can be run at multiple grid resolutions, where dense grids are slower but more accurate. In an effort to reduce the computational cost, a combination of simulations with different resolutions can be combined to develop an accurate emulator within a limited training time. We explore the novel design and construction of an appropriate functional recursive multi-fidelity emulator of a strength model for tantalum in hole closure experiments that can be applied to arbitrarily large training data. Hence, by formulating a multi-fidelity model to employ low-fidelity simulations, we were able to reduce the error of our emulator by approximately 81% with only an approximately 1.6% increase in computing resource utilization.

36 MATERIALS SCIENCE↗
NASA NTRS2012

Electron Stark Broadening Database for Atomic N, O, and C Lines

A database for efficiently computing the electron Stark broadening line widths for atomic N, O, and C lines is constructed. The line width is expressed in terms of the electron number density and electronatom scattering cross sections based on the Baranger impact theory. The state-to-state cross sections are computed using the semiclassical approximation, in which the atom is treated quantum mechanically whereas the motion of the free electron follows a classical trajectory. These state-to-state cross sections are calculated based on newly compiled line lists. Each atomic line list consists of a careful merger of NIST, Vanderbilt, and TOPbase line datasets from wavelength 50 nm to 50 micrometers covering the VUV to IR spectral regions. There are over 10,000 lines in each atomic line list. The widths for each line are computed at 13 electron temperatures between 1,000 K 50,000 K. A linear least squares method using a four-term fractional power series is then employed to obtain an analytical fit for each line-width variation as a function of the electron temperature. The maximum L2 error of the analytic fits for all lines in our line lists is about 5%.

Liu, Yen↗
NASA NTRS1979

Simulation of three-dimensional compressible viscous flow on the Illiac IV computer

Complicated three-dimensional viscous transonic flows about bodies at high angles of attack are solved on the Illiac IV computer. It is shown that certain approximate forms of the compressible Reynolds-averaged Navier-Stokes equations can be computed about realistic three-dimensional geometries with relative ease on the Illiac IV. The ease and efficiency with which this can be done depend on the approximations made in the basic equations, the choice of the numerical algorithm used for the solution, and the data-base system that controls the data management and identifies and manipulates the vectors. A pencil data-base system is found to be particularly suitable for the approximations and numerical method chosen to produce the results presented. In addition, some comparisons are made of computer predictions with experimental results for various lows about hemisphere-cylinders in both subsonic and supersonic free streams. The same viscous model and numerical model are used, showing good qualitative agreement in the location of separation lines and pressure distributions.

Pulliam, T. H.↗
DOE OSTI2020

The LPM effect in sequential bremsstrahlung: nearly complete results for QCD

The splitting processes of bremsstrahlung and pair production in a medium are coherent over large distances in the very high energy limit, which leads to a suppression known as the Landau-Pomeranchuk-Migdal (LPM) effect. We continue study of the case when the coherence lengths of two consecutive splitting processes overlap (which is important for understanding corrections to standard treatments of the LPM effect in QCD), avoiding soft-emission approximations. Previous work has computed overlap effects for double splitting g → gg → ggg. To make use of those results, one also needs calculations of related virtual loop corrections to single splitting g → gg in order to cancel severe (power-law) infrared (IR) divergences. This paper provides calculations of nearly all such processes involving gluons and discusses how to organize the results to demonstrate the cancellation. In the soft emission limit, our results reproduce the known double-log behavior of earlier authors who worked in leading-log approximation. We also present a first (albeit numerical and not yet analytic) investigation of sub-leading, single IR logarithms. Ultraviolet divergences appearing in our calculations correctly renormalize the coupling αs in the usual LPM result for leading-order g → gg.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Machine learning unifies flexibility and efficiency of spinodal structure generation for stochastic biomaterial design

Abstract Porous biomaterials design for bone repair is still largely limited to regular structures (e.g. rod-based lattices), due to their easy parameterization and high controllability. The capability of designing stochastic structure can redefine the boundary of our explorable structure–property space for synthesizing next-generation biomaterials. We hereby propose a convolutional neural network (CNN) approach for efficient generation and design of spinodal structure—an intriguing structure with stochastic yet interconnected, smooth, and constant pore channel conducive to bio-transport. Our CNN-based approach simultaneously possesses the tremendous flexibility of physics-based model in generating various spinodal structures (e.g. periodic, anisotropic, gradient, and arbitrarily large ones) and comparable computational efficiency to mathematical approximation model. We thus successfully design spinodal bone structures with target anisotropic elasticity via high-throughput screening, and directly generate large spinodal orthopedic implants with desired gradient porosity. This work significantly advances stochastic biomaterials development by offering an optimal solution to spinodal structure generation and design.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS2001

Multidisciplinary Design Optimization of a Full Vehicle with High Performance Computing

Multidisciplinary design optimization (MDO) of a full vehicle under the constraints of crashworthiness, NVH (Noise, Vibration and Harshness), durability, and other performance attributes is one of the imperative goals for automotive industry. However, it is often infeasible due to the lack of computational resources, robust simulation capabilities, and efficient optimization methodologies. This paper intends to move closer towards that goal by using parallel computers for the intensive computation and combining different approximations for dissimilar analyses in the MDO process. The MDO process presented in this paper is an extension of the previous work reported by Sobieski et al. In addition to the roof crush, two full vehicle crash modes are added: full frontal impact and 50% frontal offset crash. Instead of using an adaptive polynomial response surface method, this paper employs a DOE/RSM method for exploring the design space and constructing highly nonlinear crash functions. Two NMO strategies are used and results are compared. This paper demonstrates that with high performance computing, a conventionally intractable real world full vehicle multidisciplinary optimization problem considering all performance attributes with large number of design variables become feasible.

Yang, R. J.↗
NASA NTRS1974

Efficient stream distributions in radiative transfer theory

This paper discusses a new, computationally-efficient method for approximating the integro-differential equation of radiative transfer with a finite set of coupled differential equations for discrete streams. The method uses recommended spatial distributions of streams that are quite different from those typically used in that they are based on the symmetry of several regular Platonic solids. To facilitate the use of such distributions, an explicit, one-parameter relationship between the physical radiance and the abstract stream is formulated. The parameter is used to determine the minimum number of streams required in the radiative transfer model. Accuracy and computational efficiency are shown to be served best by choosing a stream distribution that is invariant to a large number of three space rotations. For various values of the above-mentioned parameter, the resulting recommended stream distribution is shown to be more computationally efficient than more conventional stream distributions. Finally, the incorporation of polarization in the stream definition is described.

Whitney, C.↗
DOE OSTI2023

Emulation of seismic-phase traveltimes with machine learning

SUMMARY We present a machine learning (ML) method for emulating seismic-phase traveltimes that are computed using a global-scale 3-D earth model and physics-based ray tracing. Accurate traveltime predictions based on 3-D earth models are known to reduce the bias of event location estimates, increase our ability to assign phase labels to seismic detections and associate detections to events. However, practical use of 3-D models is challenged by slow computational speed and the unwieldiness of pre-computed lookup tables that are often large and have prescribed computational grids. In this work, we train a ML emulator using pre-computed traveltimes, resulting in a compact and computationally fast way to approximate traveltimes that are based on a 3-D earth model. Our model is trained using approximately 850 million P-wave traveltimes that are based on the global LLNL-G3D-JPS model, which was developed for more accurate event location. The training-set consists of traveltimes between 10 393 global seismic stations and randomly sampled event locations that provide a prescribed, distance-dependent geographic sample density for each station. Prediction accuracy is dependent on event-station distance and whether the station was included in the training set. For stations included in the training set the mean absolute deviation (MAD) of the difference between traveltimes computed using ray tracing through the 3-D model and the ML emulator for local, regional, and teleseismic distances are 0.090, 0.125 and 0.121 s, respectively. For tested station locations not included in the training set, MAD values for the three distance ranges increase to 0.173, 0.219 and 0.210 s, respectively. Empirical traveltime residuals for a global reference data are indistinguishable when ML emulation or the 3-D model is used to compute traveltimes. This result holds regardless of whether the recording station is used in ML training or not.

58 GEOSCIENCES↗
NASA NTRS2016

The Transition from Thick to Thin Plate Wake Physics: Whither Vortex Shedding?

The near and very near wake of a flat plate with a circular trailing edge is investigated with data from direct numerical simulations. Computations were performed for six different combinations of the Reynolds numbers based on plate thickness (D) and boundary layer momentum thickness upstream of the trailing edge (theta). Unlike the case of the cylinder, these Reynolds numbers are independent parameters for the flat plate. The separating boundary layers are turbulent in all the cases investigated. One objective of the study is to understand the changes in the wake vortex shedding process as the plate thickness is reduced (increasing theta/D). The value of D varies by a factor of 16 and that of theta by approximately 5 in the computations. Vortex shedding is vigorous in the low theta/D cases with a substantial decrease in shedding intensity in the large theta/D cases. Other shedding characteristics are also significantly altered with increasing theta/D. A visualization of the shedding process in the different cases is provided and discussed. The basic shedding mechanism is explored in depth. The effect of changing theta/D on the time-averaged, near-wake velocity statistics is also discussed. A functional relationship between the shedding frequency and the Reynolds numbers mentioned above is obtained.

CFD↗
DOE OSTI2025

Accelerating multilevel Markov Chain Monte Carlo using machine learning models

Here, this work presents an efficient approach for accelerating multilevel Markov Chain Monte Carlo (MCMC) sampling for large-scale problems using low-fidelity machine learning models. While conventional techniques for large-scale Bayesian inference often substitute computationally expensive high-fidelity models with machine learning models, thereby introducing approximation errors, our approach offers a computationally efficient alternative by augmenting high-fidelity models with low-fidelity ones within a hierarchical framework. The multilevel approach utilizes the low-fidelity machine learning model (MLM) for inexpensive evaluation of proposed samples thereby improving the acceptance of samples by the high-fidelity model. The hierarchy in our multilevel algorithm is derived from geometric multigrid hierarchy. We utilize an MLM to accelerate the coarse level sampling. Training machine learning model for the coarsest level significantly reduces the computational cost associated with generating training data and training the model. We present an MCMC algorithm to accelerate the coarsest level sampling using MLM and account for the approximation error introduced. We provide theoretical proofs of detailed balance and demonstrate that our multilevel approach constitutes a consistent MCMC algorithm. Additionally, we derive the expression for cost reduction due to machine learning model to facilitate cost analysis of the hierarchical sampling algorithm. Our technique is demonstrated on a standard benchmark inference problem in groundwater flow, where we estimate the probability density of a quantity of interest using a four-level MCMC algorithm. Our proposed algorithm accelerates multilevel sampling by a factor of two while achieving similar accuracy compared to sampling using the standard multilevel algorithm.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1987

Numerical simulation of three dimensional transonic flows

The three-dimensional flow over a projectile has been computed using an implicit, approximately factored, partially flux-split algorithm. A simple composite grid scheme has been developed in which a single grid is partitioned into a series of smaller grids for applications which require an external large memory device such as the SSD of the CRAY X-MP/48, or multitasking. The accuracy and stability of the composite grid scheme has been tested by numerically simulating the flow over an ellipsoid at angle of attack and comparing the solution with a single grid solution. The flowfield over a projectile at M = 0.96 and 4 deg angle-of-attack has been computed using a fine grid, and compared with experiment.

Sahu, Jubaraj↗
NASA NTRS2015

A Module for Assimilating Hyperspectral Infrared Retrieved Profiles into the Gridpoint Statistical Interpolation System for Unique Forecasting Applications

Hyperspectral infrared sounder radiance data are assimilated into operational modeling systems however the process is computationally expensive and only approximately 1% of available data are assimilated due to data thinning as well as the fact that radiances are restricted to cloud-free fields of view. In contrast, the number of hyperspectral infrared profiles assimilated is much higher since the retrieved profiles can be assimilated in some partly cloudy scenes due to profile coupling other data, such as microwave or neural networks, as first guesses to the retrieval process. As the operational data assimilation community attempts to assimilate cloud-affected radiances, it is possible that the use of retrieved profiles might offer an alternative methodology that is less complex and more computationally efficient to solve this problem. The NASA Short-term Prediction Research and Transition (SPoRT) Center has assimilated hyperspectral infrared retrieved profiles into Weather Research and Forecasting Model (WRF) simulations using the Gridpoint Statistical Interpolation (GSI) System. Early research at SPoRT demonstrated improved initial conditions when assimilating Atmospheric Infrared Sounder (AIRS) thermodynamic profiles into WRF (using WRF-Var and assigning more appropriate error weighting to the profiles) to improve regional analysis and heavy precipitation forecasts. Successful early work has led to more recent research utilizing WRF and GSI for applications including the assimilation of AIRS profiles to improve WRF forecasts of atmospheric rivers and assimilation of AIRS, Cross-track Infrared and Microwave Sounding Suite (CrIMSS), and Infrared Atmospheric Sounding Interferometer (IASI) profiles to improve model representation of tropopause folds and associated non-convective wind events. Although more hyperspectral infrared retrieved profiles can be assimilated into model forecasts, one disadvantage is the retrieved profiles have traditionally been assigned the same error values as the rawinsonde observations when assimilated with GSI. Typically, satellitederived profile errors are larger and more difficult to quantify than traditional rawinsonde observations (especially in the boundary layer), so it is important to appropriately assign observation errors within GSI to eliminate potential spurious innovations and analysis increments that can sometimes arise when using retrieved profiles. The goal of this study is to describe modifications to the GSI source code to more appropriately assimilate hyperspectral infrared retrieved profiles and outline preliminary results that show the differences between a model simulation that assimilated the profiles as rawinsonde observations and one that assimilated the profiles in a module with the appropriate error values.

Berndt, Emily↗
NASA NTRS1990

Numerical simulation of three-dimensional transonic flows

The three-dimensional flow over a projectile has been computed using an implicit, approximately factored, partially flux-split algorithm. A simple composite grid scheme has been developed in which a single grid is partitioned into a series of smaller grids for applications which require an external large memory device such as the SSD of the CRAY X-MP/48 or multi-tasking. The accuracy and stability of the composite grid scheme have been tested by numerically simulating the flow over an ellipsoid at an angle of attack and comparing the solution with a single-grid solution. The flow field over a projectile at M = 0.96 and 1.1, and 4-deg angle of attack has been computed using a fine grid and compared with experiment.

Sahu, Jubaraj↗