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At least 1,315 records · Page 73

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DOE OSTI2020

The effects of earth model uncertainty on the inversion of seismic data for seismic source functions

SUMMARY We use Monte Carlo simulations to explore the effects of earth model uncertainty on the estimation of the seismic source time functions that correspond to the six independent components of the point source seismic moment tensor. Specifically, we invert synthetic data using Green’s functions estimated from a suite of earth models that contain stochastic density and seismic wave-speed heterogeneities. We find that the primary effect of earth model uncertainty on the data is that the amplitude of the first-arriving seismic energy is reduced, and that this amplitude reduction is proportional to the magnitude of the stochastic heterogeneities. Also, we find that the amplitude of the estimated seismic source functions can be under- or overestimated, depending on the stochastic earth model used to create the data. This effect is totally unpredictable, meaning that uncertainty in the earth model can lead to unpredictable biases in the amplitude of the estimated seismic source functions.

58 GEOSCIENCES↗

DOE OSTI2023

$\mathrm{DRAGON}$: A multi-GPU orbital-free density functional theory molecular dynamics simulation package for modeling of warm dense matter

As progress in electronic structure theoretical methods is made, ab initio molecular dynamics (MD) based on orbital-free density functional theory (OF-DFT) is becoming increasingly more successful at substituting the traditional, very accurate but computationally costly Kohn–Sham (KS) approach for simulations of matter at the challenging warm dense matter (WDM) regime. However, despite the significant cost alleviation of eliminating the dependence on the KS orbitals, OF-DFT MD runs require ~10 2 to 10 3 CPU cores running for days, or even weeks, for simulations of systems comprised of 10 2 to 10 3 atoms, depending on thermodynamic conditions. Here we present DRAGON, a multi-GPU OF-DFT MD code for fast and efficient simulations of WDM. With a relatively small allocation of resources (4 to 8 GPU devices) it can provide an order of magnitude speedup for simulations containing $\mathscr{O}$(10 4 ) atoms and target systems composed of $\mathscr{O}$(10 5 ) atoms at conditions within the WDM regime, which is currently outside the capabilities of CPU codes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2023

Sequential Bayesian Methods for Analyzing Computer Models

Efficient analysis of computer models is essential for the validation and uncertainty quantification of those models. Surrogate models, and Gaussian processes in particular, are a common and powerful approach to analyzing computer models that treat computer models as a black-box function. Gaussian processes form a Bayesian model over a space of functions that gives a measure of uncertainty about the computer model output at unobserved locations and a framework for sequential sampling. This tutorial will show how to fit Gaussian processes on a series of test functions and apply sequential design techniques to estimate extrema, level sets, and reliabilities of those test functions.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1993

Geophysical models of Western Aphrodite-Niobe region: Venus

The new topography and gravitational field data for Venus expressed in spherical harmonics of degree and order up to 50 allow us to analyze the crust-mantle boundary relief and stress state of the Venusian lithosphere. In these models, we consider models in which convection is confined beneath a thick, buoyant lithosphere. We divide the convection regime into an upper mantle and lower mantle component. The lateral scales are smaller than on Earth. In these models, relative to Earth, convection is reflected in higher order terms of the gravitational field. On Venus geoid height and topography are highly correlated, although the topography appears to be largely compensated. We hypothesize that Venus topography for those wavelengths that correlate well with the geoid is partly compensated at the crust-mantle boundary, while for the others compensation may be distributed over the whole mantle. In turn the strong sensitivity of the stresses to parameters of the models of the external layers of Venus together with geological mapping allows us to begin investigations of the tectonics and geodynamics of the planet. For stress calculations we use a new technique of space- and time-dependent Green's response functions using Venus models with rheologically stratified lithosphere and mantle and a ductile lower crust. In the basic model of Venus the mean crust is 50-70 km thick, the density contrast across the crust-mantle boundary is in the range from 0.3 to 0.4 g/cm(exp -3). The thickness of a weak mantle zone may be from 350 to 1000 km. Strong sensitivity of calculated stress to various parameters of the layered model of Venus together with geological mapping and analysis of surface tectonic patterns allow us to investigate the tectonics and geodynamics of the planet. The results are presented in the form of maps of compression-extension and maximum shear stresses in the lithosphere and maps of crust-mantle boundary relief, which can be presented as a function of time. We have modeled the region of Western Aphrodite and the Niobe plains to get reasonable depths of compensation. Crust mantle boundary relief is calculated for Western Aphrodite-Niobe relative to a mean crustal thickness of 50 km. The calculations include the consequences of simple crust models and more complicated models with a weak, ductile lower crust, a strong upper mantle and a weak lower mantle layer.

Marchenkov, K. I.↗

DOE OSTI2021

Precipitation of dopants on acceptor-doped LaMnO3±δ revealed by defect chemistry from first principles

Perovskite oxides degrade at elevated temperatures while precipitating dopant-rich particles on the surface. A knowledge-based improvement of surface stability requires a fundamental and quantitative understanding of the dopant precipitation mechanism on these materials. We propose that dopant precipitation is a consequence of the variation of dopant solubility between calcination and operating conditions in solid oxide fuel cells (SOFCs) and electrolyzer cells (SOECs). To study dopant precipitation, we use 20% (D = Ca, Sr, Ba)-doped LaMnO3+δ (LDM20) as a model system. We employ a defect model taking input from density functional theory calculations. The defect model considers the equilibration of LDM20 with a reservoir consisting of dopant oxide (DO), peroxide (DO2), and O2 in the gas phase. The equilibrated non-stoichiometry of the A-site and B-site as a function of temperature, T, and oxygen partial pressure, p(O2), reveals three regimes for LDM20: A-site deficient (oxidizing conditions), A-site rich (atmospheric conditions), and near-stoichiometric (reducing conditions). Assuming an initial A/B non-stoichiometry, we compute the dopant precipitation boundaries in a p–T phase diagram. Our model predicts precipitation both under reducing (DO) and under highly oxidizing conditions (DO2). We found precipitation under anodic, SOEC conditions to be promoted by large dopant size, while under cathodic, SOFC conditions precipitation is promoted by initial A-site excess. The main driving forces for precipitation are oxygen uptake by the condensed phase under oxidizing conditions and oxygen release assisted by B-site vacancies under reducing conditions. Possible strategies for mitigating dopant precipitation under in electrolytic and fuel cell conditions are discussed.

Hess, Franziska (ORCID:000000024460643X)↗

DOE OSTI2024

Concurrent Inter-Model Spread of Boreal Winter Westerly Jet Meridional Positions Between the Northern and Southern Hemispheres in CMIP6 Models

Here, this study investigates the inter-model spread of climatological extratropical westerly jets in boreal winter, using the historical simulation of 52 Coupled Model Intercomparison Project phase 6 (CMIP6) models from 1851 to 2014. The results show that there is a substantial spread in the latitude of the upper-tropospheric westerly jet across models, characterised by large inter-model standard deviations to both the poleward and equatorward sides of the jet axis, although the multi-model ensemble mean (MME) performs well in simulating meridional position of westerly jets. Furthermore, we detect the consistency of inter-model jet position spread between the Northern and Southern Hemispheres, based on the inter-model empirical orthogonal function (EOF) decomposition and correlation of regional-averaged zonal winds. Specifically, the models that simulate the westerly jets poleward/equatorward relative to the MME position in one hemisphere also tend to simulate the jets poleward/equatorward in the other hemisphere. Accordingly, we define a global jet spread index to depict the concurrence of jet shift in the two hemispheres. The results of inter-model regression analyses based on this index indicate that the models positioning the jets poleward than the MME tend to simulate a wider Hadley Cell, a poleward-shifted Ferrel Cell in the Southern Hemisphere, enhanced precipitation in the subtropics and suppressed precipitation in the tropics, and warmer sea surface temperatures in the subtropics and mid-latitudes. The present results suggest that improving the simulation of jet positions in climate models requires a comprehensive consideration of thermal states in the tropics and subtropics/mid latitudes.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Physics-constrained deep neural network method for estimating parameters in a redox flow battery

Here, in this paper, we present a physics-constrained deep neural network (PCDNN) method for parameter estimation in the zero-dimensional (0D) model of the vanadium redox flow battery (VRFB). In this approach, we use deep neural networks to approximate the model parameters as functions of the operating conditions. This method allows the integration of VRFB computational models as the physical constraints in the parameter learning process, leading to enhanced accuracy of parameter estimation and cell voltage prediction. Using an experimental dataset, we demonstrate that the PCDNN method can estimate model parameters for a range of operating conditions and improve the 0D model prediction of voltage compared to the 0D model prediction with constant operation-condition-independent parameters estimated with traditional inverse methods. We also demonstrate that the PCDNN approach has an improved generalization ability for estimating parameter values for operating conditions not used in the training process.

25 ENERGY STORAGE↗

NASA NTRS1989

Automated frequency domain system identification of a large space structure

This paper presents the development and experimental results of an automated on-orbit system identification method for large flexible spacecraft that yields estimated quantities to support on-line design and tuning of robust high performance control systems. The procedure consists of applying an input to the plant, obtaining an output, and then conducting nonparametric identification to yield the spectral estimate of the system transfer function. A parametric model is determined by curve fitting the spectral estimate to a rational transfer function. The identification method has been demonstrated experimentally on the Large Spacecraft Control Laboratory in JPL.

Yam, Y.↗

NASA NTRS1993

Autonomous Frequency-Domain System-Identification Program

Autonomous Frequency Domain Identification (AU-FREDI) computer program implements system of methods, algorithms, and software developed for identification of parameters of mathematical models of dynamics of flexible structures and characterization, by use of system transfer functions, of such models, dynamics, and structures regarded as systems. Software considered collection of routines modified and reassembled to suit system-identification and control experiments on large flexible structures.

Yam, Yeung↗

NASA NTRS1996

Soft Computing Methods in Design of Superalloys

Soft computing techniques of neural networks and genetic algorithms are used in the design of superalloys. The cyclic oxidation attack parameter K(sub a), generated from tests at NASA Lewis Research Center, is modelled as a function of the superalloy chemistry and test temperature using a neural network. This model is then used in conjunction with a genetic algorithm to obtain an optimized superalloy composition resulting in low K(sub a) values.

Cios, K. J.↗

NASA NTRS1995

Soft computing methods in design of superalloys

Soft computing techniques of neural networks and genetic algorithms are used in the design of superalloys. The cyclic oxidation attack parameter K(sub a), generated from tests at NASA Lewis Research Center, is modeled as a function of the superalloy chemistry and test temperature using a neural network. This model is then used in conjunction with a genetic algorithm to obtain an optimized superalloy composition resulting in low K(sub a) values.

Cios, K. J.↗

NASA NTRS2008

Hybrid LES/RANS Simulation of Transverse Sonic Injection into a Mach 2 Flow

A computational study of transverse sonic injection of air and helium into a Mach 1.98 cross-flow is presented. A hybrid large-eddy simulation / Reynolds-averaged Navier-Stokes (LES/RANS) turbulence model is used, with the two-equation Menter baseline (Menter-BSL) closure for the RANS part of the flow and a Smagorinsky-type model for the LES part of the flow. A time-dependent blending function, dependent on modeled turbulence variables, is used to shift the closure from RANS to LES. Turbulent structures are initiated and sustained through the use of a recycling / rescaling technique. Two higher-order discretizations, the Piecewise Parabolic Method (PPM) of Colella and Woodward, and the SONIC-A ENO scheme of Suresh and Huyhn are used in the study. The results using the hybrid model show reasonably good agreement with time-averaged Mie scattering data and with experimental surface pressure distributions, even though the penetration of the jet into the cross-flow is slightly over-predicted. The LES/RANS results are used to examine the validity of commonly-used assumptions of constant Schmidt and Prandtl numbers in the intense mixing zone downstream of the injection location.

Boles, John A.↗

NASA NTRS2008

Simulating the Phoenix Landing Radar System

A computer program called phxlrsim simulates the behavior of the radar system used as an altimeter and velocimeter during the entry, descent, and landing phases of the Phoenix lander spacecraft. The simulation includes modeling of internal functions of the radar system, the spacecraft trajectory, and the terrain. The computational models incorporate representations of nonideal hardware effects in the radar system and effects of radar speckle (coherent scatter of radar signals from terrain).

Chen, Curtis W.↗

NASA NTRSDate not supplied

Near-Body Mesh Adaption for Transitional Flows Using OVERFLOW

Accurate modeling of boundary-layer transition is an important aspect of developing greener air transport technologies. In that regard, transition models based on auxiliary transport equations offer a robust approach that is easily integrated into the Reynolds-averaged Navier-Stokes (RANS) solvers. Recent workshops under NATO and AIAA have identified the verification of transport-equations-based transition modeling as a critical aspect of reducing the scatter between the predictions of different CFD codes. Follow-on work has highlighted the need for highly dense grids to achieve an asymptotic convergence of transition related flow metrics. The present work examines the role of automatic near-body mesh adaptation capability in the NASA OVERFLOW CFD solver to enable verification studies in an efficient manner, and for establishing best practices for designing grids for the RANS-based transition models. A sensor function relevant to the Langtry-Menter \gamma-Re_{\theta t}\ transition model has been identified and used for error-based mesh adaptation for canonical configurations comprising a flat plate, and the S809 and NLR-7301 airfoils. The efficacy of the mesh adaptation approach is assessed for flow conditions involving multiple transition scenarios such as natural transition, separation-induced transition, and shock-induced transition. The results from this exploratory study indicate that the meshes adapted using the proposed sensor provide solutions that approach the references solutions obtained with uniformly refined hand-crafted meshes, in terms of the chosen metrics, and yield modest yet significant savings in grid count. We also highlight areas for improvement in the grid adaptation methodology within OVERFLOW.

CFD↗

NASA NTRSDate not supplied

Near-Body Mesh Adaption for Transitional Flows Using OVERFLOW

CFD↗

NASA NTRS2001

Legato: Personal Computer Software for Analyzing Pressure-Sensitive Paint Data

'Legato' is personal computer software for analyzing radiometric pressure-sensitive paint (PSP) data. The software is written in the C programming language and executes under Windows 95/98/NT operating systems. It includes all operations normally required to convert pressure-paint image intensities to normalized pressure distributions mapped to physical coordinates of the test article. The program can analyze data from both single- and bi-luminophore paints and provides for both in situ and a priori paint calibration. In addition, there are functions for determining paint calibration coefficients from calibration-chamber data. The software is designed as a self-contained, interactive research tool that requires as input only the bare minimum of information needed to accomplish each function, e.g., images, model geometry, and paint calibration coefficients (for a priori calibration) or pressure-tap data (for in situ calibration). The program includes functions that can be used to generate needed model geometry files for simple model geometries (e.g., airfoils, trapezoidal wings, rotor blades) based on the model planform and airfoil section. All data files except images are in ASCII format and thus are easily created, read, and edited. The program does not use database files. This simplifies setup but makes the program inappropriate for analyzing massive amounts of data from production wind tunnels. Program output consists of Cartesian plots, false-colored real and virtual images, pressure distributions mapped to the surface of the model, assorted ASCII data files, and a text file of tabulated results. Graphical output is displayed on the computer screen and can be saved as publication-quality (PostScript) files.

Schairer, Edward T.↗

NASA NTRS1986

Static shape control for flexible structures

An integrated methodology is described for defining static shape control laws for large flexible structures. The techniques include modeling, identifying and estimating the control laws of distributed systems characterized in terms of infinite dimensional state and parameter spaces. The models are expressed as interconnected elliptic partial differential equations governing a range of static loads, with the capability of analyzing electromagnetic fields around antenna systems. A second-order analysis is carried out for statistical errors, and model parameters are determined by maximizing an appropriate defined likelihood functional which adjusts the model to observational data. The parameter estimates are derived from the conditional mean of the observational data, resulting in a least squares superposition of shape functions obtained from the structural model.

Rodriguez, G.↗

NASA NTRS2008

Multispectral Emission of the Sun during the First Whole Sun Month: Magnetohydrodynamic Simulations

We demonstrate that a three-dimensional magnetohydrodynamic (MHD) simulation of the corona can model its global plasma density and temperature structure with sufficient accuracy to reproduce many of the multispectral properties of the corona observed in extreme ultraviolet (EW) and X-ray emission. The key ingredient to this new type of global MHD model is the inclusion of energy transport processes (coronal heating, anisotropic thermal conduction, and radiative losses) in the energy equation. The calculation of these processes has previously been confined to one-dimensional loop models, idealized two-dimensional computations, and three-dimensional active region models. We refer to this as the thermodynamic MHD model, and we apply it to the time period of Carrington rotation 1913 (1996 August 22 to September 18). The form of the coronal heating term strongly affects the plasma density and temperature of the solutions. We perform our calculation for three different empirical heating models: (1) a heating function exponentially decreasing in radius; (2) the model of Schrijver et al.; and (3) a model reproducing the heating properties of the quiet Sun and active regions. We produce synthetic emission images from the density and temperature calculated with these three heating functions and quantitatively compare them with observations from E W Imaging Telescope on the Solar and Heliospheric Observatory and the soft X-ray telescope on Yohkoh. Although none of the heating models provide a perfect match, heating models 2 and 3 provide a reasonable match to the observations.

Lionello, Roberto↗