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At least 1,261 records · Page 70
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Benchmarking density functionals for hydrogen-helium mixtures with quantum Monte Carlo: Energetics, pressures, and forces

An accurate understanding of the phase diagram of dense hydrogen and helium mixtures is a crucial component in the construction of accurate models of Jupiter, Saturn, and Jovian extrasolar planets. Though DFT based rst principles methods have the potential to provide the accuracy and computational e ciency required for this task, recent benchmarking in hydrogen has shown that achieving this accuracy requires a judicious choice of functional, and a quanti cation of the errors introduced. In this work, we present a quantum Monte Carlo based benchmarking study of a wide range of density functionals for use in hydrogen-helium mixtures at thermodynamic conditions relevant for Jovian planets. Not only do we continue our program of benchmarking energetics and pressures, but we deploy QMC based force estimators and use them to gain insights into how well the local liquid structure is captured by di erent density functionals. We nd that TPSS, BLYP and vdW-DF are the most accurate functionals by most metrics, and that the enthalpy, energy, and pressure errors are very well behaved as a function of helium concentration. Beyond this, we highlight and analyze the major error trends and relative di erences exhibited by the major classes of functionals, and estimate the magnitudes of these e ects when possible.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

A variance deconvolution estimator for efficient uncertainty quantification in Monte Carlo radiation transport applications

Monte Carlo simulations are at the heart of many high-fidelity simulations and analyses for radiation transport systems. As is the case with any complex computational model, it is important to propagate sources of input uncertainty and characterize how they affect model output. Unfortunately, uncertainty quantification (UQ) is made difficult by the stochastic variability that Monte Carlo transport solvers introduce. The standard method to avoid corrupting the UQ statistics with the transport solver noise is to increase the number of particle histories, resulting in very high computational costs. In this contribution, we propose and analyze a sampling estimator based on the law of total variance to compute UQ variance even in the presence of residual noise from Monte Carlo transport calculations. Here, we rigorously derive the statistical properties of the new variance estimator, compare its performance to that of the standard method, and demonstrate its use on neutral particle transport model problems involving both attenuation and scattering physics. We illustrate, both analytically and numerically, the estimator’s statistical performance as a function of available computational budget and the distribution of that budget between UQ samples and particle histories. We show analytically and corroborate numerically that the new estimator is unbiased, unlike the standard approach, and is more accurate and precise than the standard estimator for the same computational budget.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRSDate not supplied

Operational Modal Analysis of the Artemis I Dynamic Rollout Test and Wet Dress Rehearsal

NASA has developed an expendable heavy lift launch vehicle capability, the Space Launch System (SLS), to support lunar and deep space exploration. The uncrewed Artemis I was the first flight of this new launch vehicle and tested critical systems for the upcoming crewed Artemis II flight to the moon. Accelerations were recorded at a multitude of locations on Artemis, the Mobile Launcher (ML), and the Crawler Transporter (CT)during the rollout of Artemis I from the Vehicle Assembly Building (VAB) to Launch Pad 39B March 2022 and is referred to as the Artemis I Dynamic Rollout Test (DRT). While Artemis I was at Launch Pad 39B, the Wet Dress Rehearsal (WDR) was performed to demonstrate launch readiness and acceleration measurements were also recorded. Finally, Artemis I rolled back from Launch Pad 39B to the VAB in April 2022, where acceleration measurements were also recorded and is referred to as the rollback portion of DRT. Because the forces during rollout and at the launch pad acting on Artemis I, the ML, and the CT are not directly measurable, Operational Modal Analysis (OMA) techniques, instead of traditional Experimental Modal Analysis (EMA) techniques, were used to identify modal characteristics. The OMA analysis of DRT and WDR directly builds upon the lessons learned from the OMA analysis of an earlier rollout of the ML from the VAB. DRT and WDR dynamic characteristics will be used to support SLS Integrated Modal Test finite element model correlation efforts and Exploration Ground System ML and CT finite element model verification and validation, which are part of the Building Block approach the Space Launch System program has implemented. The dynamic characteristics extracted from DRT as well as the rollout acceleration time histories themselves will be used in the development of generic rollout forcing functions that will provide refined estimates of the Artemis IV rollout forces, which will have the heavier and larger SLS Block 1B launch vehicle and Mobile Launcher 2 (ML-2). This paper briefly describes Artemis I, the ML, and the CT physical characteristics, DRT rollout/rollback and WDR data collection, the challenges in implementing OMA techniques due in part to the CT harmonics, and how these challenges were overcome to obtain the Artemis I DRT configuration and WDR configuration modal characteristics.

Apollo↗
DOE OSTI2012

GALAXY GROWTH BY MERGING IN THE NEARBY UNIVERSE

We measure the mass growth rate by merging for a wide range of galaxy types. We present the small-scale (0.014 h {sup -1} {sub 70} Mpc < r < 11 h {sub 70} {sup -1} Mpc) projected cross-correlation functions w(r {sub p}) of galaxy subsamples from the spectroscopic sample of the NYU Value-Added Galaxy Catalog (5 Multiplication-Sign 10{sup 5} galaxies of redshifts 0.03 < z < 0.15) with galaxy subsamples from the Sloan Digital Sky Survey imaging (4 Multiplication-Sign 10{sup 7} galaxies). We use smooth fits to de-project the two-dimensional functions w(r {sub p}) to obtain smooth three-dimensional real-space cross-correlation functions {xi}(r) for each of several spectroscopic subsamples with each of several imaging subsamples. Because close pairs are expected to merge, the three-space functions and dynamical evolution time estimates provide galaxy accretion rates. We find that the accretion onto massive blue galaxies and onto red galaxies is dominated by red companions, and that onto small-mass blue galaxies, red and blue galaxies make comparable contributions. We integrate over all types of companions and find that at fixed stellar mass, the total fractional accretion rates onto red galaxies ({approx}3 h {sub 70} percent per Gyr) are greater than that onto blue galaxies ({approx}1 h {sub 70} percent per Gyr). These rates are almost certainly overestimates because we have assumed that all close pairs merge as quickly as the merger time that we used. One conclusion of this work is that if the total growth of red galaxies from z = 1 to z = 0 is mainly due to merging, the merger rates must have been higher in the past.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2000

A Review of Electrical Impedance Spectrometry Methods for Parametric Estimation of Physiologic Fluid Volumes

Electrical impedance spectrometry involves measurement of the complex resistance of a load at multiple frequencies. With this information in the form of impedance magnitude and phase, or resistance and reactance, basic structure or function of the load can be estimated. The "load" targeted for measurement and estimation in this study consisted of the water-bearing tissues of the human calf. It was proposed and verified that by measuring the electrical impedance of the human calf and fitting this data to a model of fluid compartments, the lumped-model volume of intracellular and extracellular spaces could be estimated, By performing this estimation over time, the volume dynamics during application of stimuli which affect the direction of gravity can be viewed. The resulting data can form a basis for further modeling and verification of cardiovascular and compartmental modeling of fluid reactions to microgravity as well as countermeasures to the headward shift of fluid during head-down tilt or spaceflight.

Dewberry, B.↗
DOE OSTI2019

Decorrelating the errors of the galaxy correlation function with compact transformation matrices

Abstract Covariance matrix estimation is a persistent challenge for cosmology, often requiring a large number of synthetic mock catalogues. The off-diagonal components of the covariance matrix also make it difficult to show representative error bars on the 2-point correlation function (2PCF) since errors computed from the diagonal values of the covariance matrix greatly underestimate the uncertainties. We develop a routine for decorrelating the projected and anisotropic 2PCF with simple and scale-compact transformations on the 2PCF. These transformation matrices are modelled after the Cholesky decomposition and the symmetric square root of the Fisher matrix. Using mock catalogues, we show that the transformed projected and anisotropic 2PCF recover the same structure as the original 2PCF while producing largely decorrelated error bars. Specifically, we propose simple Cholesky-based transformation matrices that suppress the off-diagonal covariances on the projected 2PCF by ${\sim } 95{{\ \rm per\ cent}}$ and that on the anisotropic 2PCF by ${\sim } 87{{\ \rm per\ cent}}$. These transformations also serve as highly regularized models of the Fisher matrix, compressing the degrees of freedom so that one can fit for the Fisher matrix with a much smaller number of mocks.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

THE BINARITY OF MILKY WAY F,G,K STARS AS A FUNCTION OF EFFECTIVE TEMPERATURE AND METALLICITY

We estimate the fraction of F,G,K stars with close binary companions by analysing multi-epoch stellar spectra from the Sloan Digital Sky Survey (SDSS) and LAMOST for radial velocity variations. We employ a Bayesian method to infer the maximum likelihood of the fraction of binary stars with orbital periods of 1000 days or shorter, assuming a simple model distribution for a binary population with circular orbits. The overall inferred fraction of stars with such a close binary companion is 43.0% ± 2.0% for a sample of F,G,K stars from SDSS SEGUE, and 30% ± 8.0% in a similar sample from LAMOST. The apparent close binary fraction decreases with the stellar effective temperature. We divide the SEGUE and LEGUE data into three subsamples with different metallicity ([Fe/H] < –1.1; –1.1 < [Fe/H] < –0.6; –0.6 < [Fe/H]), for which the inferred close binary fractions are 56 ± 5.0%, 56.0 ± 3%, and 30 ± 5.7%. The metal-rich stars from our sample are therefore substantially less likely to possess a close binary companion than otherwise similar stars drawn from metal-poor populations. The different ages and formation environments of the Milky Way's thin disk, thick disk, and halo may contribute to explaining these observations. Alternatively, metallicity may have a significant effect on the formation and/or evolution of binary stars.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1993

Maximum-likelihood analysis of the COBE angular correlation function

We have used maximum-likelihood estimation to determine the quadrupole amplitude Q(sub rms-PS) and the spectral index n of the density fluctuation power spectrum at recombination from the COBE DMR data. We find a strong correlation between the two parameters of the form Q(sub rms-PS) = (15.7 +/- 2.6) exp (0.46(1 - n)) microK for fixed n. Our result is slightly smaller than and has a smaller statistical uncertainty than the 1992 estimate of Smoot et al.

Seljak, Uros↗
DOE OSTI2018

A comprehensive computational study of adatom diffusion on the aluminum (1 0 0) surface

The complexity of adatom diffusion on the Al (1 0 0) surface is reflected by the existence of several low-energy non-trivial atomic exchange or vacancy formation mechanisms involving concerted motion of several (3–7) atoms. Interestingly, these mechanisms have energy barriers lower than or comparable to that of the simple (and intuitive) hopping mechanism commonly observed on other surface facets. While prior studies mainly used classical potentials to understand diffusion processes active on Al (1 0 0) surface, we use accurate (and expensive) density functional theory (DFT) computations to estimate barriers associated with nine low-energy and non-trivial adatom diffusion mechanisms. We find that there exist several exchange mechanisms with energy barriers less than or equal to that of the trivial hop mechanism. Furthermore, several of the atomic exchange mechanisms have barriers within 0.2 eV of that of the simple hop, thereby highlighting mechanisms that can be relevant during surface/crystal growth. Our results paint a highly complex picture of the diffusion landscape on Al (1 0 0) and provide insights into how such mechanisms may contribute toward large length- and time-scale surface phenomena. The results presented in this work may also have implications for other fcc metals. Further, we show that some of the commonly used interatomic potentials fail to accurately capture the details of adatom diffusion on Al (1 0 0). The presented benchmark DFT dataset can thus be utilized to parameterize/retrain such potentials.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Toward equitable environmental exposure modeling through convergence of data, open, and citizen sciences: an example of air pollution exposure modeling amidst increasing wildfire smoke

Exposure modeling is critical in environmental epidemiology and human health but may face challenges (e.g., skewed data, unequal error, context-insensitive validation, and computational demands). Modeling decisions reflect the intended use of the models and the values that modelers prioritize. We aimed to provide a conceptual framework and machine learning (ML) modeling protocols that address these issues. With 500m-gridded hourly PM 2.5 and O 3 levels in Illinois before, during, and after the 2023 Canadian wildfire season as a motivating example, we conducted modeling experiments to evaluate modeling methods, guided by three domains we propose based on theories of science: 1) Data Diversity, leveraging open and citizen science data to enhance inclusivity, parsimony, and representativeness; 2) Equitable Accuracy, ensuring fairly distributed uncertainties across subpopulations; and 3) Sustainable Modeling, balancing accuracy with reducing computational demands to promote accessibility for under-resourced researchers. Here, we found that ML with publicly available data can achieve high accuracy. Depending on methods, performance may vary substantially, even with identical input data. Large but skewed data may reduce performance. Misuse of cross-validation protocols can underestimate prediction error; although we observed R 2 s of ∼98 %, the modeled estimates varied significantly, indicating the need for careful model validation. By using new modeling protocols including representativeness-considered training and validation data and a new loss function, we achieved high agreement between estimates and ground-based measurements (e.g., R 2 = ∼90 % for PM 2.5 ; ∼80 % for O 3 ), equally distributed errors across sociodemographic strata and urban–rural divides, and reduction in computation time—from several weeks or months to a few days.

Exposure assessment↗
DOE OSTI2024

Data-driven search for promising intercalating ions and layered materials for metal-ion batteries

The rise in demand for lithium-ion batteries has led to a large-scale search for electrode materials and intercalating ion species to meet the demands of next-generation energy technologies. Recent efforts largely focus on searching for cathodes that can accommodate large amounts of intercalating ions, but similar work on anodes is relatively limited. This study utilizes machine learning methods to find alternative two-dimensional (2D) materials and intercalating ions beyond Li for metal-ion batteries with high-power efficiencies. The approach first uses density functional theory (DFT) calculations to estimate the theoretical capacities and voltages of various metal ions on 2D materials. The DFT-generated data also provide insights into the local structural accommodation upon ion intercalation on various 2D materials. Significant changes to the lattice can result in irreversible changes to the bonding environments in the anode material, resulting in poor cycling stability. Next, this study develops a binding energy and structural accommodation-based classification model to screen anode materials for next-generation batteries. The classification model selects intercalating ions and 2D material pairs suitable for batteries based on the calculated voltage and volumetric changes in the 2D material upon intercalation. Finally, this study builds a regression model to accurately predict the binding energies of the various intercalating ions on 2D materials. The approach highlights the importance of different elemental and structural features for classification and regression tasks. In conclusion, the insights gained from this study on the role of involved features, such as electronegativities of the constituent ions and the presence of unfilled electronic levels, will help to streamline further studies towards the search for future layered battery materials.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Demand Curve Estimation of Locally Produced Woody Biomass Products

Abstract. The goal of the Waste-to-Wisdom project is to produce and sell value-added products derived from post-harvest forest residues including wood briquettes, torrefied briquettes, and biochar. The consumer demand for these products (i.e., market size) determines the success of manufacturers especially when the location of production is far away from a population center and the producer is a price taker. Consumers are often scattered and transportation costs from the factory to retail stores lower the net sales revenue at the plant. The objective of this study was to estimate the demand curves and the associated revenue functions of the bioenergy products in five case locations applying a market-based analysis. We first estimated the size of the potential market for the products in each location and then assumed a market penetration rate to estimate consumer demand. This information was used to develop a set of mathematical functions based on deductive logic. Plugging presumable values based on scenario assumptions into the models contributes to the economic feasibility studies. Keywords: Biochar, Forest products marketing, Market penetration rate, Price skimming strategy, Wood briquette.

Agriculture↗
NASA NTRS1982

Capillary surface discontinuities above reentrant corners

A particular configuration of a vertical capillary tube for which S is the equilibrium interface between two fluids in the presence of a downward pointing gravitational field was investigated. S is the graph a function u whose domain is the (horizontal) cross section gamma of the tube. The mean curvature of S is proportional to its height above a fixed reference plane and lambda is a prescribed constant and may be taken between zero and pi/2. Domains gamma for which us is a bounded function but does not extend continuously to d gamma are sought. Simple domains are found and the behavior of u in those domains is studied. An important comparison principle that has been used in the literature to derive many of the results in capillarity is reviewed. It allows one to deduce the approximate shape of a capillary surface by constructing comparison surfaces with mean curvature and contact angle close to those of the (unknown) solution surface. In the context of nonparametric problems the comparison principle leads to height estimates above and below for the function u. An example from the literature where these height estimates have been used successfully is described. The promised domains for which the bounded u does not extend continuously to the boundary are constructed. The point on the boundary at which u has a jump discontinuity will be the vertext of a re-entrant corner having any interior angle theta pi. Using the comparison principle the behavior of u near this point is studied.

Korevaar, H. J.↗
NASA NTRS1972

The methods of paired comparisons and magnitude estimation in judging the noisiness of aircraft

The point of subjective equality in regard to perceived noisiness for each of 14 pairs of aircraft noises was obtained using both magnitude estimation technique and the method of paired comparisons. Both methods gave approximately the same estimates of the points of subjective equality for the noise pairs, and both showed similar correspondence to predictive physical measures. Nevertheless, the two methods appear to have greater face validity to the listeners. However, the magnitude estimation technique appears to be more efficient; for a given level of reliability it requires approximately 50% of the testing time required by the paired comparison method. The functions relating physical intensity to the estimated magnitude of subjective noisiness had slopes ranging from about .61 to .29 for the aircraft noises employed in this study, indicating a required change of about 5 to 10 db for a doubling in subjective magnitude. Some physical units of noise measurement were found to be very predictive (standard errors of estimate as low as 1.9 db) of the subjective judgements of noisiness.

Clarke, F. R.↗
NASA NTRS1992

N-point correlation functions in the CfA and SSRS redshift distribution of galaxies

Using counts in cells, we estimate the volume-average N-point galaxy correlation functions for N = 2, 3, and 4, in redshift samples of the CfA and SSRS catalogs. Volume-limited samples of different sizes are used to study the uncertainties at different scales, the shot noise, and the problem with the boundaries. The hierarchical constants S3 and S4 agree well in all samples in CfA and SSRS, with average S3 = 194 +/- 0.07 and S4 = 4.56 +/- 0.53. We compare these results with estimates obtained from angular catalogs and recent analysis over IRAS samples. The amplitudes SJ seem larger in real space than in redshift space, although the values from the angular analysis correspond to smaller scales, where we might expect larger nonperturbative effects. It is also found that S3 and S4 are smaller for IRAS than for optical galaxies. This, together with the fact that IRAS galaxies have smaller amplitude for the above correlation functions, indicates that the density fluctuations of IRAS galaxies cannot be simply proportional to the density fluctuations of optical galaxies, i.e., biasing has to be nonlinear between them.

Gaztanaga, Enrique↗
DOE OSTI2022

Conditional H I Mass Functions and the H I -to-halo Mass Relation in the Local Universe

We present a new H I mass estimator that relates log 10 (M HI /M * ) to a linear combination of four galaxy properties: stellar surface mass density, color index u - r, stellar mass, and concentration index, with the scatter of individual galaxies around the mean H I mass modeled with a Gaussian distribution function. We calibrate the estimator using the xGASS sample, including both H I detection and nondetection, and constrain the model parameters through Bayesian inferences. Tests with mock catalogs demonstrate that our estimator provides unbiased H I masses for optical samples like SDSS. We apply our estimator to the SDSS spectroscopic sample to estimate the H I mass function (HIMF) of local galaxies, as well as the conditional H I mass function in galaxy groups and the H I –halo mass relation. Our HIMF agrees with the ALFALFA measurements at M HI ≳ 5 × 10 9 M ⊙ , but with higher amplitude and a steeper slope at lower masses. We show that this discrepancy is caused primarily by the cosmic variance, which is corrected for the SDSS sample but not for ALFALFA. The total CHIMFs for all halo masses can be described by a single Schechter function, while those of central galaxies show a double-Gaussian profile. The total H I mass in a group increases monotonically with halo mass, but for central galaxies, the H I mass shows weak dependence on halo mass when M h ≳ 10 12 M ⊙ . The observed H I –halo mass relation is not reproduced by current hydrodynamic simulations and semianalytic models of galaxy formation.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1988

Analysis of positron lifetime spectra in polymers

A new procedure for analyzing multicomponent positron lifetime spectra in polymers was developed. It requires initial estimates of the lifetimes and the intensities of various components, which are readily obtainable by a standard spectrum stripping process. These initial estimates, after convolution with the timing system resolution function, are then used as the inputs for a nonlinear least squares analysis to compute the estimates that conform to a global error minimization criterion. The convolution integral uses the full experimental resolution function, in contrast to the previous studies where analytical approximations of it were utilized. These concepts were incorporated into a generalized Computer Program for Analyzing Positron Lifetime Spectra (PAPLS) in polymers. Its validity was tested using several artificially generated data sets. These data sets were also analyzed using the widely used POSITRONFIT program. In almost all cases, the PAPLS program gives closer fit to the input values. The new procedure was applied to the analysis of several lifetime spectra measured in metal ion containing Epon-828 samples. The results are described.

Singh, Jag J.↗
DOE OSTI2018

Modified Steklov Functions and Numerical Differentiation Formulas

We consider an approximation method based on Steklov functions of the first and second order. We obtain estimates for the norms in the space C of continuous periodic functions and clarify how they connect with numerical differentiation formulas.

97 MATHEMATICS AND COMPUTING↗