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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
NASA NTRS1995

A Unified Air-Sea Visualization System: Survey on Gridding Structures

The goal is to develop a Unified Air-Sea Visualization System (UASVS) to enable the rapid fusion of observational, archival, and model data for verification and analysis. To design and develop UASVS, modelers were polled to determine the gridding structures and visualization systems used, and their needs with respect to visual analysis. A basic UASVS requirement is to allow a modeler to explore multiple data sets within a single environment, or to interpolate multiple datasets onto one unified grid. From this survey, the UASVS should be able to visualize 3D scalar/vector fields; render isosurfaces; visualize arbitrary slices of the 3D data; visualize data defined on spectral element grids with the minimum number of interpolation stages; render contours; produce 3D vector plots and streamlines; provide unified visualization of satellite images, observations and model output overlays; display the visualization on a projection of the users choice; implement functions so the user can derive diagnostic values; animate the data to see the time-evolution; animate ocean and atmosphere at different rates; store the record of cursor movement, smooth the path, and animate a window around the moving path; repeatedly start and stop the visual time-stepping; generate VHS tape animations; work on a variety of workstations; and allow visualization across clusters of workstations and scalable high performance computer systems.

Anand, Harsh↗
NASA NTRS1973

Atmospheric Temperature from Raman Scattering

Raman scattering signatures are functions of the scattering-gas temperature, and are therefore of potential use for practical atmospheric temperature probes. The method described uses either ratios of pure rotational Raman scattering intensities for air utilizing various spectral bandpasses, or, alternatively, ratios of air-rotational to nitrogen-vibrational scattering intensities. Three aspects of work relating to the development of such probes are discussed in this presentation: (1) fundamental absolute Raman data, (2) construction of air spectra from these data, and (3) temperature-sensitivity of the signature. The fundamental data described are the absolute rotational and vibrational scattering cross sections. Recent measurements in this laboratory of rotational cross sections for N2, O2, and CO2 are emphasized, as are their use in predicting absolute magnitudes of Raman scattering signals. Next is described the computation of air rotational Raman spectra as a function of temperature calculated through use of the experimentally-measured cross sections. The spectra are based additively upon nitrogen and oxygen contributions, since pure rotational Raman scattering from water vapor is very weak. Finally, the sensitivity of the scattering intensity ratios to temperature is explored as a function of choice of spectral bandpass for the monitored rotational Raman scattering. Various compromises will be discussed which must be made in choosing bandpasses appropriate for specific purposes and experimental conditions.

Lapp, M.↗
DOE OSTI2016

A Software Toolkit to Study Systematic Uncertainties of the Physics Models of the Geant4 Simulation Package

The Geant4 toolkit is used to model interactions between particles and matter. Geant4 employs a set of validated physics models that span a wide range of interaction energies. These models are tuned to cover a large variety of possible applications. This raises the critical question of what uncertainties are associated with the Geant4 physics model, or group of models, involved in a simulation project. To address the challenge, we have designed and implemented a comprehen- sive, modular, user-friendly software toolkit that allows the variation of one or more parameters of one or more Geant4 physics models involved in simulation studies. It also enables analysis of multiple variants of the resulting physics observables of interest in order to estimate the uncertain- ties associated with the simulation model choices. Key functionalities of the toolkit are presented in this paper and are illustrated with selected results.

Genser, Krzysztof↗
DOE OSTI2015

ON MAGNETIC EQUILIBRIA IN BAROTROPIC STARS

Upper main-sequence stars, white dwarfs, and neutron stars are known to possess stable, large-scale magnetic fields. Numerical works have confirmed that stable magnetohydrodynamic equilibria can exist in non-barotropic, stably stratified stars. On the other hand, it is unclear whether stable equilibria are possible in barotropic stars, although the existing evidence suggests that they are all unstable. This work aims to construct barotropic equilibria in order to study their properties, as a first step to test their stability. We have assumed that the star is a perfectly conducting, axially symmetric fluid, allowing for both poloidal and toroidal components of the magnetic field. In addition, we made the astrophysically justified assumption that the magnetic force has a negligible influence on the fluid structure, in which case the equilibrium is governed by the Grad–Shafranov equation, involving two arbitrary functions of the poloidal flux. We built a numerical code to solve this equation, allowing for an arbitrary prescription for these functions. Taking particularly simple, but physically reasonable choices for these functions with a couple of adjustable parameters, all of the equilibria found present only a small (≲10%) fraction of the magnetic energy stored in the toroidal component, confirming previous results. We developed an analytical model in order to study in more detail the behavior of the magnetic energy over the full range of parameters. The model confirms that the toroidal fraction of the energy and the ratio of toroidal to poloidal flux are bounded from above for the whole range of parameters.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Spectral Equivalence of Low-Order Discretizations for High-Order H(curl) and H(div) Spaces

In this paper, we present spectral equivalence results for high-order tensor product edge- and face-based finite elements for the H(curl) and H(div) function spaces. Specifically, we show for certain choices of shape functions that the mass and stiffness matrices of the high-order elements are spectrally equivalent to those for an assembly of low-order elements on the associated Gauss--Lobatto--Legendre mesh. Based on this equivalence, efficient preconditioners can be designed with favorable computational complexity. Numerical results are presented which confirm the theory and demonstrate the benefits of the equivalence results for overlapping Schwarz preconditioners.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1984

AESOP: An interactive computer program for the design of linear quadratic regulators and Kalman filters

AESOP is a computer program for use in designing feedback controls and state estimators for linear multivariable systems. AESOP is meant to be used in an interactive manner. Each design task that the program performs is assigned a "function" number. The user accesses these functions either (1) by inputting a list of desired function numbers or (2) by inputting a single function number. In the latter case the choice of the function will in general depend on the results obtained by the previously executed function. The most important of the AESOP functions are those that design,linear quadratic regulators and Kalman filters. The user interacts with the program when using these design functions by inputting design weighting parameters and by viewing graphic displays of designed system responses. Supporting functions are provided that obtain system transient and frequency responses, transfer functions, and covariance matrices. The program can also compute open-loop system information such as stability (eigenvalues), eigenvectors, controllability, and observability. The program is written in ANSI-66 FORTRAN for use on an IBM 3033 using TSS 370. Descriptions of all subroutines and results of two test cases are included in the appendixes.

Lehtinen, B.↗
DOE OSTI2017

Accurate Isomerization Enthalpy and Investigation of the Errors in Density Functional Theory for Dihydroazulene/Vinylheptafulvene Photochromism Using Diffusion Monte Carlo

In this paper, we investigate the isomerization enthalpy of the dihydroazulene/vinylheptafulvene (DHA/VHF) molecular photoswitch system derivatives using electronic structure calculation methods including density functional theory (DFT), quantum Monte Carlo (QMC), and coupled cluster (CCSD(T)). Recent efforts have focused on tuning the isomerization enthalpy of the photoswitch for solar thermal energy storage applications using substitutional functional groups on its five- and seven-membered carbon rings, predominantly using DFT for the energy predictions. However, using the higher accuracy QMC and CCSD(T) methods, we show that in many cases DFT incorrectly predicts the isomerization enthalpy, and the errors depend on the functional groups substituted and the choice of the DFT functional. Isomerization of the DHA to VHF molecule is an electrocyclic ring-opening reaction on the five-membered ring of the DHA isomer. We find that the DFT errors are correlated to the electrocyclic ring-opening reactions of cyclobutene and cyclo-1,3-hexadiene, such that the DFT error changes monotonically with the size of the carbon ring, although QMC and CCSD(T) results are in a good agreement irrespective of the ring size. Using the QMC and CCSD(T) isomerization enthalpies, we predict gravimetric energy densities of the DHA derivatives for solar thermal storage applications. Our results show that suitable substitutions on DHA can yield gravimetric storage densities as large as 732 kJ/kg.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1993

Nonlinear rescaling of control values simplifies fuzzy control

Traditional control theory is well-developed mainly for linear control situations. In non-linear cases there is no general method of generating a good control, so we have to rely on the ability of the experts (operators) to control them. If we want to automate their control, we must acquire their knowledge and translate it into a precise control strategy. The experts' knowledge is usually represented in non-numeric terms, namely, in terms of uncertain statements of the type 'if the obstacle is straight ahead, the distance to it is small, and the velocity of the car is medium, press the brakes hard'. Fuzzy control is a methodology that translates such statements into precise formulas for control. The necessary first step of this strategy consists of assigning membership functions to all the terms that the expert uses in his rules (in our sample phrase these words are 'small', 'medium', and 'hard'). The appropriate choice of a membership function can drastically improve the quality of a fuzzy control. In the simplest cases, we can take the functions whose domains have equally spaced endpoints. Because of that, many software packages for fuzzy control are based on this choice of membership functions. This choice is not very efficient in more complicated cases. Therefore, methods have been developed that use neural networks or generic algorithms to 'tune' membership functions. But this tuning takes lots of time (for example, several thousands iterations are typical for neural networks). In some cases there are evident physical reasons why equally space domains do not work: e.g., if the control variable u is always positive (i.e., if we control temperature in a reactor), then negative values (that are generated by equal spacing) simply make no sense. In this case it sounds reasonable to choose another scale u' = f(u) to represent u, so that equal spacing will work fine for u'. In the present paper we formulate the problem of finding the best rescaling function, solve this problem, and show (on a real-life example) that after an optimal rescaling, the un-tuned fuzzy control can be as good as the best state-of-art traditional non-linear controls.

Vanlangingham, H.↗
NASA NTRS2001

Meshless Petrov-Galerkin Method Applied to Axisymmetric Problems

An axisymmetric Meshless Local Petrov-Galerkin (MLPG) algorithm is presented for the potential and elasticity problems. In this algorithm the trial and test functions are chosen from different spaces. By a judicious choice of these functions, the integrals involved in the weak form can be restricted to a local neighborhood. This makes the method truly meshless. The MLPG algorithm is used to study various potential and elasticity problems for which exact solutions are available. The sensitivity and effectiveness of the MLPG algorithm to various parameters such as the weight functions, basis functions and support domain radius, etc. was studied. The MLPG algorithm yielded accurate solutions for all weight functions, basis functions and support domain radii considered for all of the problems studied.

Raju, I. S.↗
DOE OSTI2020

Designing accurate emulators for scientific processes using calibration-driven deep models

Abstract Predictive models that accurately emulate complex scientific processes can achieve speed-ups over numerical simulators or experiments and at the same time provide surrogates for improving the subsequent analysis. Consequently, there is a recent surge in utilizing modern machine learning methods to build data-driven emulators. In this work, we study an often overlooked, yet important, problem of choosing loss functions while designing such emulators. Popular choices such as the mean squared error or the mean absolute error are based on a symmetric noise assumption and can be unsuitable for heterogeneous data or asymmetric noise distributions. We propose Learn-by-Calibrating, a novel deep learning approach based on interval calibration for designing emulators that can effectively recover the inherent noise structure without any explicit priors. Using a large suite of use-cases, we demonstrate the efficacy of our approach in providing high-quality emulators, when compared to widely-adopted loss function choices, even in small-data regimes.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Weak Gravitational lensing by phantom black holes and phantom wormholes using the Gauss–Bonnet theorem

In this paper, we study the deflection of light by a class of phantom black hole and wormhole solutions in the weak limit approximation. More specifically, in the first part of this work we study the deflection of light by Garfinkle–Horowitz–Ströminger black hole and Einstein–Maxwell anti-dilaton black hole using the optical geometry and the Gauss–Bonnet theorem. Our calculation shows that gravitational lensing is affected by the phantom scalar field (phantom dilaton). In the second part of this work, we explore the deflection of light by a class of asymptotically flat phantom wormholes. In particular we have used three types of wormholes: wormhole with a bounded/unbounded mass function, and a wormhole with a vanishing redshift function. We show that the particular choice of the shape function and mass function plays a crucial role in the final expression for the deflection angle of light. In the third part of the paper we verify our findings with the help of standard geodesics equations. Finally, in the fourth part of this paper we consider the problem for the observational relevance of our results studying the creation of the weak field Einstein rings.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Investigation of Ethane Dehydrogenation and Hydrogenolysis on Pt(111), Pt(211), and Pt(100): Bayesian Quantification and Correction of DFT-Based Enthalpic and Entropic Uncertainties

Computational investigations of heterogeneously catalyzed reactions using density functional theory (DFT) are often inaccurate, largely due to uncertainties in the choice of DFT functional (enthalpic uncertainty) and approximations for modeling adsorbate movement along the catalyst surface (entropic uncertainty). This work illustrates that both uncertainties are significant in the investigation of ethane dehydrogenation (EDH) and hydrogenolysis on Pt catalysts by considering the complete deconstruction of ethane on Pt(111), Pt(211), and Pt(100) using microkinetic modeling (MKM). Hence, this work uses both noncalibrated and Bayesian-calibrated MKMs to quantify and correct inaccuracies in macroscopic properties due to both uncertainties. A Bayesian approach to the correction of entropic errors was introduced using a “Modified Fermi Function (MFF)” to calibrate between the two bounds of entropy represented by the harmonic oscillator (HO) and free translator (FT) approximations. Regardless of enthalpic and entropic uncertainties, all three surfaces are capable of ethane activation; however, Pt(211) was found to be the most active and is largely responsible for methane production. Next, Pt(111) is largely responsible for acetylene production, and Pt(100) has the highest ethylene selectivity but is most susceptible to coking. By comparison of different calibrated models, the FT entropy approximation was found to better describe EDH under typical experimental conditions. Statistical evidence was found to support Pt(111) as the active site for EDH, assuming that one single site is responsible for the chemistry. On the three surfaces, competing second dehydrogenations to CH 2 CH 2 and CH 3 CH were observed as well as isomerization of CH 3 CH back to CH 2 CH 2 and deeper dehydrogenation of CH 3 CH. In conclusion, C–C cleavage was found to largely proceed via the CH 3 C intermediate on Pt(100) and Pt(111), while on Pt(211), it was via both CHC and CH 3 C.

Bayesian model selection↗
DOE OSTI2015

On how differently the quasi-harmonic approximation works for two isostructural crystals: Thermal properties of periclase and lime

Harmonic and quasi-harmonic thermal properties of two isostructural simple oxides (periclase, MgO, and lime, CaO) are computed with ab initio periodic simulations based on the density-functional-theory (DFT). The more polarizable character of calcium with respect to magnesium cations is found to dramatically affect the validity domain of the quasi-harmonic approximation that, for thermal structural properties (such as temperature dependence of volume, V(T), bulk modulus, K(T), and thermal expansion coefficient, α(T)), reduces from [0 K-1000 K] for MgO to just [0 K-100 K] for CaO. On the contrary, thermodynamic properties (such as entropy, S(T), and constant-volume specific heat, C{sub V}(T)) are described reliably at least up to 2000 K and quasi-harmonic constant-pressure specific heat, C{sub P}(T), up to about 1000 K in both cases. The effect of the adopted approximation to the exchange-correlation functional of the DFT is here explicitly investigated by considering five different expressions of three different classes (local-density approximation, generalized-gradient approximation, and hybrids). Computed harmonic thermodynamic properties are found to be almost independent of the adopted functional, whereas quasi-harmonic structural properties are more affected by the choice of the functional, with differences that increase as the system becomes softer.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1985

A Study of Morrison's Iterative Noise Removal Method

Morrison's iterative noise removal method is studied by characterizing its effect upon systems of differing noise level and response function. The nature of data acquired from a linear shift invariant instrument is discussed so as to define the relationship between the input signal, the instrument response function, and the output signal. Fourier analysis is introduced, along with several pertinent theorems, as a tool to more thorough understanding of the nature of and difficulties with deconvolution. In relation to such difficulties the necessity of a noise removal process is discussed. Morrison's iterative noise removal method and the restrictions upon its application are developed. The nature of permissible response functions is discussed, as is the choice of the response functions used.

Ioup, G. E.↗
DOE OSTI2024

A Cellular Automaton Simulation for Predicting Phase Evolution in Solid-State Reactions

New computational tools for solid-state synthesis recipe design are needed in order to accelerate the experimental realization of novel functional materials proposed by high-throughput materials discovery workflows. This work contributes a cellular automaton simulation framework for predicting the time-dependent evolution of intermediate and product phases during solid-state reactions as a function of precursor choice and amount, reaction atmosphere, and heating profile. The simulation captures the effects of reactant particle spatial distribution, particle melting, and reaction atmosphere. Reaction rates based on rudimentary kinetics are estimated using density functional theory data from the Materials Project and machine learning estimators for the melting point and the vibrational entropy component of the Gibbs free energy. The resulting simulation framework allows for the prediction of the likely outcome of a reaction recipe before any experiments are performed. We analyze five experimental solid-state recipes for BaTiO 3 , CaZrN 2 , and YMnO 3 found in the literature to illustrate the performance of the model in capturing reaction selectivity and reaction pathways as a function of temperature and precursor choice. This simulation framework offers an easier way to optimize existing recipes, aid in the identification of intermediates, and design effective recipes for yet unrealized inorganic solids in silico .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

SU-E-I-42: Some New Aspects of the Energy Weighting Technique

Purpose: The development in the last few years of photon-counting pixel detectors creates an important and significant opportunity for x-ray spectroscopy to be applied in diagnostics. The energy weighting technique was originally developed to obtain the maximum benefit from the spectroscopic information. In all previous published papers the concept of an energy weighting function was tested on relatively simple test objects having only two materials with different absorption coefficients. Methods: In this study the shape of the energy weighting function was investigated with a set of ten trabecular bone test objects each with a similar geometry and structure but with different attenuation properties. In previous publications it was determined that the function E-3 was a very good choice for the weighting function (wi). Results: The most important Result from this study was the discovery that a single function of the form E-b was not sufficient to explain the energy dependence of the different types of materials that might be used to describe common bodily tissues such as trabecular bone. It was also determined from the data contained in this paper that the exponent b is often significantly dependent upon the attenuation properties of the materials that were used to make the test objects. Conclusion: Studies of the attenuation properties will be useful in further studies involving energy weighting.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2015

Mapping the genome of meta-generalized gradient approximation density functionals: The search for B97M-V

A meta-generalized gradient approximation density functional paired with the VV10 nonlocal correlation functional is presented. The functional form is selected from more than 10{sup 10} choices carved out of a functional space of almost 10{sup 40} possibilities. Raw data come from training a vast number of candidate functional forms on a comprehensive training set of 1095 data points and testing the resulting fits on a comprehensive primary test set of 1153 data points. Functional forms are ranked based on their ability to reproduce the data in both the training and primary test sets with minimum empiricism, and filtered based on a set of physical constraints and an often-overlooked condition of satisfactory numerical precision with medium-sized integration grids. The resulting optimal functional form has 4 linear exchange parameters, 4 linear same-spin correlation parameters, and 4 linear opposite-spin correlation parameters, for a total of 12 fitted parameters. The final density functional, B97M-V, is further assessed on a secondary test set of 212 data points, applied to several large systems including the coronene dimer and water clusters, tested for the accurate prediction of intramolecular and intermolecular geometries, verified to have a readily attainable basis set limit, and checked for grid sensitivity. Compared to existing density functionals, B97M-V is remarkably accurate for non-bonded interactions and very satisfactory for thermochemical quantities such as atomization energies, but inherits the demonstrable limitations of existing local density functionals for barrier heights.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗