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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 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Towards the spatial resolution of metalloprotein charge states by detailed modeling of XFEL crystallographic diffraction

Oxidation states of individual metal atoms within a metalloprotein can be assigned by examining X-ray absorption edges, which shift to higher energy for progressively more positive valence numbers. Indeed, X-ray crystallography is well suited for such a measurement, owing to its ability to spatially resolve the scattering contributions of individual metal atoms that have distinct electronic environments contributing to protein function. However, as the magnitude of the shift is quite small, about +2 eV per valence state for iron, it has only been possible to measure the effect when performed with monochromated X-ray sources at synchrotron facilities with energy resolutions in the range 2–3 × 10 −4 (Δ E / E ). This paper tests whether X-ray free-electron laser (XFEL) pulses, which have a broader bandpass (Δ E / E = 3 × 10 −3 ) when used without a monochromator, might also be useful for such studies. The program nanoBragg is used to simulate serial femtosecond crystallography (SFX) diffraction images with sufficient granularity to model the XFEL spectrum, the crystal mosaicity and the wavelength-dependent anomalous scattering factors contributed by two differently charged iron centers in the 110-amino-acid protein, ferredoxin. Bayesian methods are then used to deduce, from the simulated data, the most likely X-ray absorption curves for each metal atom in the protein, which agree well with the curves chosen for the simulation. The data analysis relies critically on the ability to measure the incident spectrum for each pulse, and also on the nanoBragg simulator to predict the size, shape and intensity profile of Bragg spots based on an underlying physical model that includes the absorption curves, which are then modified to produce the best agreement with the simulated data. This inference methodology potentially enables the use of SFX diffraction for the study of metalloenzyme mechanisms and, in general, offers a more detailed approach to Bragg spot data reduction.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS2023

Split-Step Simulations to Assess the Effects of Atmospheric Boundary Layer Turbulence on the Dose Variability of N-Waves and Shaped Booms

The effects of atmospheric boundary layer turbulence on the loudness variability of a sonic boom N-wave and shaped boom are examined with split-step simulations. The shaped boom is representative of a design iteration of the NASA X-59 aircraft. Inhomogeneous atmospheric boundary layer turbulence is generated in the computational domain by a Fourier synthesis method. The N-wave and shaped boom are propagated through turbulent fields representing eight different convection levels measured at the NASA Kennedy Space Center and the NASA Armstrong Flight Research Center. Probability density functions of the formation of caustic regions along the propagation direction are computed from the N-wave results, and a parameter to collapse the caustic PDFs that accounts for both fluctuation intensities and length scales is proposed. Statistical results concerning loudness metric variability are presented, and the standard deviations of several metrics are shown to collapse across different convection levels of turbulence for small nondimensional propagation distances. The loudness metric distributions are observed to be well approximated by a normal distribution for a given range of propagation distances, and become increasingly skewed as distance increases. A model function for the dose variability is proposed, and the function parameters are found to be related to the convection level of the turbulence. The model for the dose variability distribution is compared to simulation data that were not used to find the regression parameters of the model. At several nondimensional propagation distances, agreement is observed between the model and the simulation data. These results indicate that the model may be suitable for providing quick estimates of noise dose variability in the primary carpet region across a wide range of atmospheric boundary layer conditions.

Sonic boom↗
DOE OSTI2022

The Latent Dirichlet Allocation model applied to airborne LiDAR data: A case study on mapping forest degradation associated with fragmentation and fire in the Amazon region

1. LiDAR data are being increasingly used to provide a detailed characterization of the vertical profile of forests. This characterization enables the generation of new insights on the influence of environmental drivers and anthropogenic disturbances on forest structure as well as on how forest structure influences important ecosystem functions and services. Unfortunately, extracting information from LiDAR data in a way that enables the spatial visualization of forest structure, as well as its temporal changes, is challenging due to the high dimensionality of these data. 2. In this study, we show how the Latent Dirichlet Allocation model applied to LiDAR data (LidarLDA) can be used to identify forest structural types and how the relative abundance of these forest types changes throughout the landscape. The code to fit this model is made available through the open-source r package LidarLDA in github. We illustrate the use of LidarLDA both with simulated data and data from a large-scale fire experiment in the Brazilian Amazon region. 3. Using simulated data, we demonstrate that LidarLDA accurately identifies the number of forest types as well as their spatial distribution and absorptance probabilities. For the empirical data, we found that LidarLDA detects both landscape-level patterns in forest structure as well as the strong interacting effect of fire and forest fragmentation on forest structure based on the experimental fire plots. More specifically, LidarLDA reveals that proximity to forest edge exacerbates the impact of fires, and that burned forests remain structurally different from unburned areas for at least 7 years, even when burned only once. Importantly, LidarLDA generates insights on the 3D structure of forest that cannot be obtained using more standard approaches that just focus on top-of-the-canopy information (e.g. canopy height models based on LiDAR data). 4. By enabling the mapping of forest structure and its temporal changes, we believe that LidarLDA will be of broad utility to the ecological research community.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1981

Development of Great Lakes algorithms for the Nimbus-G coastal zone color scanner

A series of experiments in the Great Lakes designed to evaluate the application of the Nimbus G satellite Coastal Zone Color Scanner (CZCS) were conducted. Absorption and scattering measurement data were reduced to obtain a preliminary optical model for the Great Lakes. Available optical models were used in turn to calculate subsurface reflectances for expected concentrations of chlorophyll-a pigment and suspended minerals. Multiple nonlinear regression techniques were used to derive CZCS water quality prediction equations from Great Lakes simulation data. An existing atmospheric model was combined with a water model to provide the necessary simulation data for evaluation of the preliminary CZCS algorithms. A CZCS scanner model was developed which accounts for image distorting scanner and satellite motions. This model was used in turn to generate mapping polynomials that define the transformation from the original image to one configured in a polyconic projection. Four computer programs (FORTRAN IV) for image transformation are presented.

Tanis, F. J.↗
DOE OSTI2025

MINERvA Experiment Open Data Release

This is an open data product that contains all the neutrino and antineutrino data from the MINERvA experiment, packaged in a way that you can use. The ultimate package will contain both neutrino and antineutrino data, and will contain both our Low energy and Medium Energy data, where the neutrino energy distributions peaked around 3GeV and 6GeV respectively. We also provide simulated data and a way to access our uncertainties on that simulation, including flux, neutrino interaction, and detector uncertainties. The data (and simulated data) has already been pre-selected to contain either a muon candidate or an electron candidate.

Collaboration, MINERvA [Fermi National Accelerator↗
NASA NTRS2014

Wildfire Emissions and Their Interaction with Urban and Rural Pollution: Data and Simulations

In recent years NASA has conducted a series of airborne campaigns (e. g. SEAC4RS*, ARCTAS, INTEX-A/B) over North America using an instrumented DC-8 aircraft equipped to measure a very large number of gaseous and aerosol constituents including several unique tracers. In these campaigns wild fires were extensively sampled near source as well as downwind after aging. The data provided detailed information on the composition and chemistry of fire emissions under a variety of atmospheric conditions as well as their interactions with rural and urban air pollution. Major fires studied including the California Rim fire in 2013 (SEAC4RS), the 2008 California wildfires (ARCTAS), and the Alaskan fires downwind over eastern US (INTEX-A). Although some fire plumes contained virtually no O3 enhancement, others showed significant ozone formation. Over Los Angeles, the highest O3 mixing ratios were observed in fire influenced urban air masses. Attempts to simulate these interactions using state of the art models were only minimally successful and indicated several shortcomings in simulating fire emission influences on urban smog formation. A variety of secondary oxidation products (e. g. O3, PAN, HCHO) were substantially underestimated. We will discuss the data collected in fire influenced air masses and their potential air quality implications.

FIre Emissions↗
DOE OSTI2021

Going Forward with the Nancy Grace Roman Space Telescope Transient Survey: Validation of Precision Forward-modeling Photometry for Undersampled Imaging

The Nancy Grace Roman Space Telescope (Roman) is an observatory for both wide-field observations and coronagraphy that is scheduled for launch in the mid-2020s. Part of the planned survey is a deep, cadenced field or fields that enable cosmological measurements with type Ia supernovae (SNe Ia). With a pixel scale of 0$_.^"$11, the Wide Field Instrument will be undersampled, presenting a difficulty for precisely subtracting the galaxy light underneath the SNe. We use simulated data to validate the ability of a forward-model code (such codes are frequently also called “scene-modeling” codes) to perform precision supernova photometry for the Roman SN survey. Our simulation includes over 760,000 image cutouts around SNe Ia or host galaxies (~10% of a full-scale survey). To have a realistic 2D distribution of underlying galaxy light, we use the VELA simulated high-resolution images of galaxies. We run each set of cutouts through our forward-modeling code which automatically measures time-dependent SN fluxes. Given our assumed inputs of a perfect model of the instrument point-spread functions and calibration, we find biases at the millimagnitude level from this method in four red filters (Y106, J129, H158, and F184), easily meeting the 0.5% Roman inter-filter calibration requirement for a cutting-edge measurement of cosmological parameters using SNe Ia. Simulated data in the bluer Z087 filter shows larger ~ 2–3 mmg biases, also meeting this requirement, but with more room for improvement. Our forward-model code has been released on Zenodo.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Machine Learning-Assisted High-Temperature Reservoir Thermal Energy Storage Optimization: Numerical Modeling and Machine Learning Input and Output Files

This data set includes the numerical modeling input files and output files used to synthesize data, and the reduced-order machine learning models trained from the synthesized data for reservoir thermal energy storage site identification. In this study, a machine-learning-assisted computational framework is presented to identify High-Temperature Reservoir Thermal Energy Storage (HT-RTES) site with optimal performance metrics by combining physics-based simulation with stochastic hydrogeologic formation and thermal energy storage operation parameters, artificial neural network regression of the simulation data, and genetic algorithm-enabled multi-objective optimization. A doublet well configuration with a layered (aquitard-aquifer-aquitard) generic reservoir is simulated for cases of continuous operation and seasonal-cycle operation scenarios. Neural network-based surrogate models are developed for the two scenarios and applied to generate the Pareto fronts of the HT-RTES performance for four potential HT-RTES sites. The developed Pareto optimal solutions indicate the performance of HT-RTES is operation-scenario (i.e., fluid cycle) and reservoir-site dependent, and the performance metrics have competing effects for a given site and a given fluid cycle. The developed neural network models can be applied to identify suitable sites for HT-RTES, and the proposed framework sheds light on the design of resilient HT-RTES systems. All the simulations and the neural network model were done by Idaho National Laboratory. A detailed description of the work was reported in publication linked below.

15 GEOTHERMAL ENERGY↗
DOE OSTI2021

Towards robust autonomous impedance spectroscopy analysis: A calibrated hierarchical Bayesian approach for electrochemical impedance spectroscopy (EIS) inversion

Distribution-based analyses, such as the distribution of relaxation times (DRT) and the distribution of diffusion times (DDT), present model-free alternatives to equivalent circuit modeling for analysis of electrochemical impedance spectroscopy (EIS) data. However, reconstructing such distributions from noisy impedance data is an ill-posed problem that must be solved with specialized inversion algorithms, requiring careful control and tuning. Furthermore, most inversion algorithms developed to date can only solve problems of limited complexity. Herein, we present a new hierarchical Bayesian method for EIS inversion, leveraging efficient algorithms for optimization and Hamiltonian Monte Carlo (HMC) sampling to solve models of arbitrary complexity. We overcome the challenge of ad-hoc parameter tuning by encoding intrinsic characteristics of the DRT and DDT into flexible prior distributions and “pre-calibrating” the model to simulated data. This approach is versatile, highly robust to noise, and provides quantitative estimates of both the error structure of the data and the uncertainty in the recovered distributions. The model is validated with simulated data to demonstrate accurate recovery of the DRT and the DDT. The method also shows promise for simultaneous recovery of multiple distributions, raising the intriguing possibility of semi-autonomous EIS analysis and ad-hoc model construction. Finally, the practical utility of the method is illustrated with experimental data. Throughout, we draw comparisons to several recently published EIS inversion methodologies.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Synthetic Absorption Lines from Simulations of Multiphase Gas in Galactic Winds

Supernova-driven galactic winds are multiphase streams of gas that are often observed flowing at a range of velocities out of star-forming regions in galaxies. In this study, we use high-resolution 3D simulations of multiphase galactic winds modeled with the hydrodynamics code Cholla to investigate the connection between numerical studies and observations. Using a simulated interaction between a hot $T$ ~ 10 4 K supernova-driven wind and a cool $T$ ~ 10 7 K cloud of interstellar material, we create mock observables, including the optical depth ($\tau$) and covering fraction ($C$ $f$ ) of six commonly observed ions (Si II , C II , Si IV , C IV , N V , and O VI ) as a function of gas velocity. We compare our mock observables to surveys of galactic winds in the literature, finding good agreement with velocities and profiles of the low ions. We then compute "empirical" values for the optical depth and covering fraction following observational techniques and compare them to the values calculated directly from the simulation data. We find that the empirically computed values tend to underestimate the "true" value of $\tau$ for ions with high optical depth and overestimate the "true" value of $\tau$ for ions with low optical depth relative to the simulated data. In conclusion, the empirically estimated covering fractions match our direct calculations very well for the low-ionization ions; for the high-ionization ions, the empirical covering fractions underestimate the directly computed values by up to ~40%.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1978

Data Management Symposium, Huntsville, Ala., October 18, 19, 1977, Proceedings

The transfer, processing, and use of satellite data are discussed. Topics relating to simulation and processing techniques include computer design assessments through simulation, data system dynamic simulation, and future timing accuracy requirements and procedures for data processing. Subjects relevant to data base management systems and users and their needs include an image-based information system architecture for correlation satellite and topological data base, efficient searching and sorting applications using an associative array processor, analysis of user's needs for a large technical data base, and variable length data formats. The technology development outlook was considered with attention to data systems technology outlook for supporting NASA programs, a user-oriented interactive information extraction system, and flow control and sorting techniques for telemetry packets.

Castelli, A.↗
DOE OSTI2024

Modern chemical graph theory

Abstract Graph theory has a long history in chemistry. Yet as the breadth and variety of chemical data is rapidly changing, so too do graph encoding methods and analyses that yield qualitative and quantitative insights. Using illustrative cases within a basic mathematical framework, we showcase modern chemical graph theory's utility in Chemists' analysis and model development toolkit. The encoding of both experimental and simulation data is discussed at various levels of granularity of information. This is followed by a discussion of the two major classes of graph theoretical analyses: identifying connectivity patterns and partitioning methods. Measures, metrics, descriptors, and topological indices are then introduced with an emphasis upon enhancing interpretability and incorporation into physical models. Challenging data cases are described that include strategies for studying time dependence. Throughout, we incorporate recent advancements in computer science and applied mathematics that are propelling chemical graph theory into new domains of chemical study. This article is categorized under: Molecular and Statistical Mechanics > Molecular Dynamics and Monte‐Carlo Methods Structure and Mechanism > Computational Materials Science Structure and Mechanism > Molecular Structures

Leite, Leonardo S. G.↗
DOE OSTI2021

Dissolution of periodic arrays of grains: Upscaling of pore-scale simulations with fast reactions

Upscaling methods are frequently used to derive transport equations at the macroscopic scale from more fundamental equations formulated at the pore scale. These methods typically give a suitable structure for the macroscopic equations and can also provide explicit expressions for the constitutive parameters, such as permeability and dispersion coefficients. Introducing chemical reactions complicates upscaling in at least two important ways. First, the interplay between chemical reactions and transport processes introduces a new length scale, which can be much smaller than the convective or dispersive length scales. A small reactive length scale breaks one of the key assumptions in upscaling; that there is a significant separation in length between the pore-scale and macro-scale processes. The second complication is that if reactions take place at mineral surfaces (dissolution or precipitation) then the pore space itself is evolving in time. In this paper we suggest ways in which these difficulties can be approached, based on analysis of pore-scale simulation data. First, we noticed that the concentration field in successive unit cells has an almost identical spatial variation, with a single scaling factor for each unit cell that is proportional to the incoming reactant flux. Using pore-scale simulations to determine the mass transfer coefficient in a few unit cells, we can calculate the concentration field in the whole domain, even when dissolution is entirely transport limited. Second, we have noticed a time-dependent mapping of the grain shapes from different unit cells. From these observations, we can deduce constitutive relations where the only time-varying parameter is the porosity. Here, we show that a model based on these ideas can quantitatively account for the pore-scale simulation data.

58 GEOSCIENCES↗
NASA NTRS1995

Effects of pressure gradients on turbulent premixed flames

The influence of a constant acceleration on a turbulent premixed flame is studied by direct numerical simulation. This acceleration induces a mean pressure gradient across the flame brush, leading to a modification of the turbulent flame structure due to differential buoyancy mechanisms between heavy cold fresh and light hot burnt gases. Such a pressure gradient may be encountered in practical applications in ducted flames. A favorable pressure gradient, i.e. the pressure decreases from unburnt to burnt gases, is found to decrease the flame wrinkling, the flame brush thickness, and the turbulent flame speed. A favorable pressure gradient also promotes counter-gradient turbulent transport. On the other hand, adverse pressure gradients tend to increase the flame brush thickness and turbulent flame speed, and promote classical gradient turbulent transport. The balance equation for the turbulent flux of the Favre averaged progress variable is also analyzed. The first results show that the fluctuating pressure term, cannot be neglected as generally assumed in models. Simple models assuming that a high mean pressure gradient may only be balanced by the cross-dissipation term seem too approximate. This analysis has to be continued to compare simulation data and closure schemes proposed for the transport equation. The analysis developed by Veynante et al.(1995) has been extended to imposed acceleration and mean pressure gradients. A simple model for the turbulent flux is proposed and validated from simulation data. Then, a modified criterion is derived to delineate between counter-gradient and gradient turbulent diffusion. In fact, counter-gradient diffusion may occur in most practical applications, especially for ducted flames.

Veynante, D.↗
NASA NTRS2008

Implementation of Complex Signal Processing Algorithms for Position-Sensitive Microcalorimeters

We have recently reported on a theoretical digital signal-processing algorithm for improved energy and position resolution in position-sensitive, transition-edge sensor (POST) X-ray detectors [Smith et al., Nucl, lnstr and Meth. A 556 (2006) 2371. PoST's consists of one or more transition-edge sensors (TES's) on a large continuous or pixellated X-ray absorber and are under development as an alternative to arrays of single pixel TES's. PoST's provide a means to increase the field-of-view for the fewest number of read-out channels. In this contribution we extend the theoretical correlated energy position optimal filter (CEPOF) algorithm (originally developed for 2-TES continuous absorber PoST's) to investigate the practical implementation on multi-pixel single TES PoST's or Hydras. We use numerically simulated data for a nine absorber device, which includes realistic detector noise, to demonstrate an iterative scheme that enables convergence on the correct photon absorption position and energy without any a priori assumptions. The position sensitivity of the CEPOF implemented on simulated data agrees very well with the theoretically predicted resolution. We discuss practical issues such as the impact of random arrival phase of the measured data on the performance of the CEPOF. The CEPOF algorithm demonstrates that full-width-at- half-maximum energy resolution of < 8 eV coupled with position-sensitivity down to a few 100 eV should be achievable for a fully optimized device.

Smith, Stephen J.↗
DOE OSTI2020

MARTINI-Compatible Coarse-Grained Model for the Mesoscale Simulation of Peptoids

Peptoids (poly-N-substituted glycines) are a class of synthetic polymers that are regioisomers of peptides (poly-C-substituted glycines), in which the point of side-chain connectivity is shifted from the backbone C to the N atom. Peptoids have found diverse applications as peptidomimetic drugs, protein mimetic polymers, surfactants, and catalysts. Computational modeling is valuable in the understanding and design of peptoid-based nanomaterials. In this work, we report the bottom-up parameterization of coarse-grained peptoid force fields based on the MARTINI peptide force field against all-atom peptoid simulation data. Our parameterization pipeline iteratively refits coarse-grained bonded interactions using iterative Boltzmann inversion and nonbonded interactions by matching the potential of mean force for chain extension. We assure good sampling of the amide bond cis/trans isomerizations in the all-atom simulation data using parallel bias metadynamics. We develop coarse-grained models for two representative peptoids—polysarcosine (poly(N-methyl glycine)) and poly(N-((4-bromophenyl)ethyl)glycine)—and show their structural and thermodynamic properties to be in excellent accord with all-atom calculations but up to 25-fold more efficient and compatible with MARTINI force fields. Here, this work establishes a new rigorously parameterized coarse-grained peptoid force field for the understanding and design of peptoid nanomaterials at length and time scales inaccessible to all-atom calculations.

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

A new method for recognizing quadric surfaces from range data and its application to telerobotics and automation

The problem of recognizing and positioning of objects in three-dimensional space is important for robotics and navigation applications. In recent years, digital range data, also referred to as range images or depth maps, have been available for the analysis of three-dimensional objects owing to the development of several active range finding techniques. The distinct advantage of range images is the explicitness of the surface information available. Many industrial and navigational robotics tasks will be more easily accomplished if such explicit information can be efficiently interpreted. In this research, a new technique based on analytic geometry for the recognition and description of three-dimensional quadric surfaces from range images is presented. Beginning with the explicit representation of quadrics, a set of ten coefficients are determined for various three-dimensional surfaces. For each quadric surface, a unique set of two-dimensional curves which serve as a feature set is obtained from the various angles at which the object is intersected with a plane. Based on a discriminant method, each of the curves is classified as a parabola, circle, ellipse, hyperbola, or a line. Each quadric surface is shown to be uniquely characterized by a set of these two-dimensional curves, thus allowing discrimination from the others. Before the recognition process can be implemented, the range data have to undergo a set of pre-processing operations, thereby making it more presentable to classification algorithms. One such pre-processing step is to study the effect of median filtering on raw range images. Utilizing a variety of surface curvature techniques, reliable sets of image data that approximate the shape of a quadric surface are determined. Since the initial orientation of the surfaces is unknown, a new technique is developed wherein all the rotation parameters are determined and subsequently eliminated. This approach enables us to position the quadric surfaces in a desired coordinate system. Experiments were conducted on raw range images of spheres, cylinders, and cones. Experiments were also performed on simulated data for surfaces such as hyperboloids of one and two sheets, elliptical and hyperbolic paraboloids, elliptical and hyperbolic cylinders, ellipsoids and the quadric cones. Both the real and simulated data yielded excellent results. Our approach is found to be more accurate and computationally inexpensive as compared to traditional approaches, such as the three-dimensional discriminant approach which involves evaluation of the rank of a matrix. Finally, we have proposed one other new approach, which involves the formulation of a mapping between the explicit and implicit forms of representing quadric surfaces. This approach, when fully realized, will yield a three-dimensional discriminant, which will recognize quadric surfaces based upon their component surfaces patches. This approach is faster than prior approaches and at the same time is invariant to pose and orientation of the surfaces in three-dimensional space.

Alvertos, Nicolas↗