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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 1,801 records · Page 100
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

eDNAjoint: An R package for interpreting paired or semi‐paired environmental DNA and traditional survey data in a Bayesian framework

Abstract Environmental DNA (eDNA) sampling is increasingly used in surveys of species distribution as a potentially sensitive and efficient monitoring method. Yet access to modelling tools designed specifically for interpreting this new data type lags behind its ubiquity. While occupancy modelling software has dominated the analytical landscape for eDNA data analysis of single species, this type of model may not always be the most appropriate. The rate of eDNA detection often corresponds to species density, rather than just occupancy, and researchers often have access to observations from non‐genetic sampling methods at the same sites. To provide users access to a modelling framework designed to maximize the use of all available data, we developed an R package, eDNAjoint . The package provides an easy‐to‐use interface for fitting a ‘joint’ model that integrates data from paired or semi‐paired eDNA and traditional surveys in a Bayesian framework. The model can be used to estimate parameters like the probability of a false positive eDNA detection and mean catch rate at a site, and the package allows access to multiple model variations and Bayesian prior customization. Additional functionality can be used for model selection, summarising posteriors and comparing the relative sensitivities of the two survey methods. We demonstrate the use of eDNAjoint by fitting a variation of the model with site‐level covariates that scale the sensitivity of eDNA sampling relative to traditional sampling. The example workflow uses binary eDNA and seine count data for the endangered tidewater goby ( Eucyclogobius newberryi ) from a study by Schmelzle and Kinziger (2016). This use case includes a prior sensitivity analysis and an evaluation of the relationship between detection rates and environmental variables. eDNAjoint has the potential to greatly increase the range of users who will be able to rigorously analyse eDNA and traditional survey data in a Bayesian framework, understand if and how eDNA can improve monitoring practices, and gain confidence in the interpretability of eDNA data.

Keller, Abigail G. [Department of Environment Scie↗
DOE OSTI2024

Steady-state fuel performance analyses for the preliminary fuel concept of general atomics fast modular reactor

Here this manuscript presents the fuel performance analysis results of the General Atomics Fast Modular Reactor (FMR) based on an axi-symmetric (2D-RZ) geometry. Three fuel performance model sets that fit the FMR fuel specifications best, i.e., a BISON baseline model set, a BISON diffusion enhancement model set, and a BISON-FASTGRASS model set, were identified and evaluated against a series of relevant experimental cases featuring high burnup and low irradiation temperature conditions. The three BISON-based model sets were then utilized to conduct a comprehensive fuel performance analysis of the FMR fuel under normal operation including the shutdown/restarting periods for refueling. The evaluation of the fuel performance parameters, represented by temperature, internal pressure, stress, and strain, shows that the FMR fuel maintains its thermal and mechanical integrity during normal operation. Technology gaps and limitations are also discussed to guide future efforts for extending the performance analysis to transient scenarios as well as improving the fuel performance evaluation through experiments.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Vibrational spectroscopy of shock compressed condensed phase nitrous oxide: Frequency shifts in the ν 1 mode

Over many years, we have published vibrational spectra of molecular materials at extreme pressure and temperature obtained using shock compression and coherent Raman spectroscopy methods. For diatomic molecules, we were able to extract vibrational temperatures from the intensities of spectrally resolved vibrational hot bands. Larger molecules in the condensed phase suffer band broadening effects that obscure the vibrational hot bands as the anharmonicities are typically smaller than the widths of the bands. This inability to resolve the hot bands inhibits the extraction of vibrational temperature and the measurement of the vibrational frequency of the fundamental. Here, we use a hot band model based on gas-phase anharmonic coupling coefficients to fit coherent anti-Stokes Raman spectra of the ν 1 vibrational mode of shock compressed condensed phase N 2 O with shock pressures and temperatures estimated from literature equations of state and compare to fits from a model using a single Gaussian peak. We report the resulting vibrational frequency shifts with shock pressure.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Highly selective Si 3 N 4 /SiO 2 etching using an NF 3 /N 2 /O 2 /H 2 remote plasma. II. Surface reaction mechanism

Developing processes for highly selective etching of silicon nitride (Si 3 N 4 ) with respect to silicon dioxide (SiO 2 ) is a major priority for semiconductor fabrication processing. In this paper and in Paper I [Volynets et al., J. Vac. Sci. Technol. A 38, 023007 (2020)], mechanisms are discussed for highly selective Si3N4 etching in a remote plasma based on experimental and theoretical investigations. The Si 3 N 4 /SiO 2 etch selectivity of up to 380 was experimentally produced using a remote plasma sustained in NF 3 /N 2 /O 2 /H 2 mixtures. A selectivity strongly depends on the flow rate of H 2 , an effect attributed to the formation of HF molecules in vibrationally excited states that accelerate etching reactions. Based on experimental measurements and zero-dimensional plasma simulations, an analytical etching model was developed for etch rates as a function of process parameters. Reaction rates and sticking coefficients were provided by quantum chemistry models and also fitted to the experimental results. Etch rates from the analytical model show good agreement with the experimental results and demonstrate why certain etchants accelerate or inhibit the etch process. In particular, the modeling shows the important role of HF molecules in the first vibrationally excited state [HF( v = 1)] in achieving high Si 3 N 4 /SiO 2 selectivity.

42 ENGINEERING↗
DOE OSTI2016

Detection of a dearth of stars with zero angular momentum in the solar neighborhood

We report on the detection in the combined Gaia-DR1/RAVE data of a lack of disk stars in the solar neighborhood with velocities close to zero angular momentum. We propose that this may be caused by the scattering of stars with very low angular momentum onto chaotic, halo-type orbits when they pass through the Galactic nucleus. We model the effect in a Milky Way–like potential and fit the resulting model directly to the data, finding a likelihood (∼2.7σ) of a dip in the distribution. Using this effect, we can make a dynamical measurement of the solar rotation velocity around the Galactic center: v{sub ⊙}=239±9 km s{sup −1}. Combined with the measured proper motion of Sgr A*, this measurement gives a measurement of the distance to the Galactic center: R{sub 0}=7.9±0.3 kpc.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Data and code from: Multivariate bayesian regression model for predicting disposed ash composition at U.S. coal fired power stations

This dataset contains the code and data files needed for implementation of a Multivariate Bayesian Regression model, described in Jin et al. (2025), for the historical prediction of the chemical composition of disposed coal ash at U.S. coal fired power plants as a function of annualized coal purchase data. The integrated coal supply data file (CoalSupplyDataset.csv) represents a compilation of monthly fuel purchase records for the period 1973-2022 at major U.S. power stations. These records were obtained from the U.S. Energy Information Administration. The CSV file also contains, for each coal purchase record, the coal region of the mine as defined by the U.S. Geological Survey. Data entry errors and data gaps in the EIA records were corrected as described in Jin et al. This CSV file represents the integrated coal supply data after corrections were made. The model structure and fitting parameters are encoded in pickle file format (Bayesian.pkl). The model was developed with the coal supply data and coal ash composition data, apportioned according to the Stratified Shuffle Split for training and testing subsets. The model was built using Python and the PyMC library. Reference Publication: Jin, Z.; Huang, J.; Hower, J.C.; Hsu-Kim, H.(2025). Predictive Assessment of the Chemical Composition of Coal Ash in Reserve at U.S. Disposal Sites. Environmental Science & Technology.

Coal ash composition↗
DOE OSTI2016

Hierarchical optimization for neutron scattering problems

We present a scalable optimization method for neutron scattering problems that determines confidence regions of simulation parameters in lattice dynamics models used to fit neutron scattering data for crystalline solids. The method uses physics-based hierarchical dimension reduction in both the computational simulation domain and the parameter space. We demonstrate for silicon that after a few iterations the method converges to parameters values (interatomic force-constants) computed with density functional theory simulations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

CORRELATIONS BETWEEN SDSS TYPE Ia SUPERNOVA RATES AND HOST GALAXY PROPERTIES

Studying the correlation of Type Ia supernova rates (SNRs) with host galaxy properties is an important step in understanding the exact nature of Type Ia supernovae (SNe Ia). We use SNe Ia from the SDSS-II sample, spectroscopically determined masses and star formation rates, and a new maximum likelihood method, to fit the Scannapieco and Bildsten rate model SNR = A Multiplication-Sign M + B Multiplication-Sign SFR, where M is galaxy mass and SFR is star formation rate. We find A = 3.5{sup +0.9}{sub -0.7} Multiplication-Sign 10{sup -14} (SNe/yr)(M{sub Sun }){sup -1} and B = 1.3{sup +0.4}{sub -0.3} Multiplication-Sign 10{sup -3} (SNe/yr)(M{sub Sun} yr{sup -1}){sup -1}, assuming overall efficiency of 0.5. This is in reasonable agreement with other determinations. However we find strong evidence that this model is a poor fit to other projections of the data: it fails to correctly predict the distribution of supernovae with host mass or SFR. An additional model parameter is required; most likely this parameter is related to host galaxy mass. Some implications of this result are discussed.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

Multimodel Predictive System for Carbon Dioxide Solubility in Saline Formation Waters

The prediction of carbon dioxide solubility in brine at conditions relevant to carbon sequestration (i.e., high temperature, pressure, and salt concentration (T-P-X)) is crucial when this technology is applied. Eleven mathematical models for predicting CO{sub 2} solubility in brine are compared and considered for inclusion in a multimodel predictive system. Model goodness of fit is evaluated over the temperature range 304–433 K, pressure range 74–500 bar, and salt concentration range 0–7 m (NaCl equivalent), using 173 published CO{sub 2} solubility measurements, particularly selected for those conditions. The performance of each model is assessed using various statistical methods, including the Akaike Information Criterion (AIC) and the Bayesian Information Criterion (BIC). Different models emerge as best fits for different subranges of the input conditions. A classification tree is generated using machine learning methods to predict the best-performing model under different T-P-X subranges, allowing development of a multimodel predictive system (MMoPS) that selects and applies the model expected to yield the most accurate CO{sub 2} solubility prediction. Statistical analysis of the MMoPS predictions, including a stratified 5-fold cross validation, shows that MMoPS outperforms each individual model and increases the overall accuracy of CO{sub 2} solubility prediction across the range of T-P-X conditions likely to be encountered in carbon sequestration applications.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Modelling the Milky Way – I. Method and first results fitting the thick disc and halo with DES-Y3 data

ABSTRACT We present a technique to fit the stellar components of the Galaxy by comparing Hess Diagrams (HDs) generated from trilegal models to real data. We apply this technique, which we call mwfitting, to photometric data from the first 3 yr of the Dark Energy Survey (DES). After removing regions containing known resolved stellar systems such as globular clusters, dwarf galaxies, nearby galaxies, the Large Magellanic Cloud, and the Sagittarius Stream, our main sample spans a total area of ∼2300 deg2. We further explore a smaller subset (∼1300 deg2) that excludes all regions with known stellar streams and stellar overdensities. Validation tests on synthetic data possessing similar properties to the DES data show that the method is able to recover input parameters with a precision better than 3 per cent. We fit the DES data with an exponential thick disc model and an oblate double power-law halo model. We find that the best-fitting thick disc model has radial and vertical scale heights of 2.67 ± 0.09 kpc and 925 ± 40 pc, respectively. The stellar halo is fit with a broken power-law density profile with an oblateness of 0.75 ± 0.01, an inner index of 1.82 ± 0.08, an outer index of 4.14 ± 0.05, and a break at 18.52 ± 0.27 kpc from the Galactic centre. Several previously discovered stellar overdensities are recovered in the residual stellar density map, showing the reliability of mwfitting in determining the Galactic components. Simulations made with the best-fitting parameters are a promising way to predict Milky Way star counts for surveys such as the LSST and Euclid.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2012

MODELING THE NEAR-UV BAND OF GK STARS. II. NON-LTE MODELS

We present a grid of atmospheric models and synthetic spectral energy distributions (SEDs) for late-type dwarfs and giants of solar and 1/3 solar metallicity with many opacity sources computed in self-consistent non-local thermodynamic equilibrium (NLTE), and compare them to the LTE grid of Short and Hauschildt (Paper I). We describe, for the first time, how the NLTE treatment affects the thermal equilibrium of the atmospheric structure (T({tau}) relation) and the SED as a finely sampled function of T{sub eff}, log g, and [A/H] among solar metallicity and mildly metal-poor red giants. We compare the computed SEDs to the library of observed spectrophotometry described in Paper I across the entire visible band, and in the blue and red regions of the spectrum separately. We find that for the giants of both metallicities, the NLTE models yield best-fit T{sub eff} values that are 30-90 K lower than those provided by LTE models, while providing greater consistency between log g values, and, for Arcturus, T{sub eff} values, fitted separately to the blue and red spectral regions. There is marginal evidence that NLTE models give more consistent best-fit T{sub eff} values between the red and blue bands for earlier spectral classes among the solar metallicity GK giants than they do for the later classes, but no model fits the blue-band spectrum well for any class. For the two dwarf spectral classes that we are able to study, the effect of NLTE on derived parameters is less significant. We compare our derived T{sub eff} values to several other spectroscopic and photometric T{sub eff} calibrations for red giants, including one that is less model dependent based on the infrared flux method (IRFM). We find that the NLTE models provide slightly better agreement to the IRFM calibration among the warmer stars in our sample, while giving approximately the same level of agreement for the cooler stars.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Comparing theory based and higher-order reduced models for fusion simulation data

We consider using regression to fit a theory-based log-linear ansatz, as well as higher order approximations, for the thermal energy confinement of a Tokamak as a function of device features. We use general linear models based on total order polynomials, as well as deep neural networks. The results indicate that the theory-based model fits the data almost as well as the more sophisticated machines, within the support of the data set. The conclusion we arrive at is that only negligible improvements can be made to the theoretical model, for input data of this type.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2012

ORBITAL-PHASE-DEPENDENT {gamma}-RAY EMISSIONS FROM THE BLACK WIDOW PULSAR

We report on evidence for orbital phase dependence of the {gamma}-ray emission from the PSR B1957+20 black widow system using data from the Fermi Large Area Telescope. We divide an orbital cycle into two regions: one containing the inferior conjunction and the other containing the rest of the orbital cycle. We show that the observed spectra for the different orbital regions are fitted by different functional forms. The spectrum of the orbital region containing the inferior conjunction can be described by a power law with an exponential cutoff (PLE) model, which also gives the best-fit model for the orbital phase without the inferior conjunction, plus an extra component above {approx}2.7 GeV. The emission above 3 GeV in this region is detected with a {approx}7{sigma} confidence level. The {gamma}-ray data above {approx}2.7 GeV are observed to be modulated at the orbital period at the {approx}2.3{sigma} level. We anticipate that the PLE component dominant below {approx}2.7 GeV originates from the pulsar magnetosphere. We also show that inverse Compton scattering of the thermal radiation of the companion star off a ''cold'' ultrarelativistic pulsar wind can explain the extra component above {approx}2.7 GeV. The black widow pulsar PSR B1957+20 may be a member of a new class of object, in the sense that the system is showing {gamma}-ray emission with both magnetospheric and pulsar wind origins.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

The dust and gas content of the Crab Nebula

We have constructed mocassin photoionization plus dust radiative transfer models for the Crab Nebula core-collapse supernova (CCSN) remnant, using either smooth or clumped mass distributions, in order to determine the chemical composition and masses of the nebular gas and dust. We computed models for several different geometries suggested for the nebular matter distribution but found that the observed gas and dust spectra are relatively insensitive to these geometries, being determined mainly by the spectrum of the pulsar wind nebula which ionizes and heats the nebula. Smooth distribution models are ruled out since they require 16–49 M {sub ⊙} of gas to fit the integrated optical nebular line fluxes, whereas our clumped models require 7.0 M {sub ⊙} of gas. A global gas-phase C/O ratio of 1.65 by number is derived, along with a He/H number ratio of 1.85, neither of which can be matched by current CCSN yield predictions. A carbonaceous dust composition is favored by the observed gas-phase C/O ratio: amorphous carbon clumped model fits to the Crab’s Herschel and Spitzer infrared spectral energy distribution imply the presence of 0.18–0.27 M {sub ⊙} of dust, corresponding to a gas to dust mass ratio of 26–39. Mixed dust chemistry models can also be accommodated, comprising 0.11–0.13 M {sub ⊙} of amorphous carbon and 0.39–0.47 M {sub ⊙} of silicates. Power-law grain size distributions with mass distributions that are weighted toward the largest grain radii are derived, favoring their longer-term survival when they eventually interact with the interstellar medium. The total mass of gas plus dust in the Crab Nebula is 7.2 ± 0.5 M {sub ⊙}, consistent with a progenitor star mass of ∼9 M {sub ⊙}.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Refining perovskite structures to pair distribution function data using collective Glazer modes as a basis

Structural modelling of octahedral tilts in perovskites is typically carried out using the symmetry constraints of the resulting space group. In most cases, this introduces more degrees of freedom than those strictly necessary to describe only the octahedral tilts. It can therefore be a challenge to disentangle the octahedral tilts from other structural distortions such as cation displacements and octahedral distortions. This paper reports the development of constraints for modelling pure octahedral tilts and implementation of the constraints in diffpy-CMI, a powerful package to analyse pair distribution function (PDF) data. The model in the program allows features in the PDF that come from rigid tilts to be separated from non-rigid relaxations, providing an intuitive picture of the tilting. The model has many fewer refinable variables than the unconstrained space group fits and provides robust and stable refinements of the tilt components. It further demonstrates the use of the model on the canonical tilted perovskite CaTiO 3 which has the known Glazer tilt system α + β – β – . The Glazer model fits comparably to the corresponding space-group model Pnma below r = 14 Å and becomes progressively worse than the space-group model at higher r due to non-rigid distortions in the real material.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Excitation of Molecular Hydrogen in the Orion Bar PhotodissociationRegion from a Deep Near-infrared IGRINS Spectrum

We present a deep near-infrared spectrum of the Orion Bar Photodissociation Region (PDR) taken with the Immersion Grating INfrared Spectrometer (IGRINS) on the 2.7 m telescope at the McDonald Observatory. IGRINS has high spectral resolution (R∼45,000) and instantaneous broad wavelength coverage (1.45–2.45 μm), enabling us to detect 87 emission lines from rovibrationally excited molecular hydrogen (H{sub 2}) that arise from transitions out of 69 upper rovibration levels of the electronic ground state. These levels cover a large range of rotational and vibrational quantum numbers and excitation energies, making them excellent probes of the excitation mechanisms of H{sub 2} and physical conditions within the PDR. The Orion Bar PDR is thought to consist of cooler high density clumps or filaments (T=50--250 K, n{sub H}=10{sup 5}--10{sup 7} cm{sup −3}) embedded in a warmer lower density medium (T=250--1000 K, n{sub H}=10{sup 4}--10{sup 5} cm{sup −3}). We fit a grid of constant temperature and density Cloudy models, which recreate the observed H{sub 2} level populations well, to constrain the temperature to a range of 600–650 K and the density to n{sub H}=2.5×10{sup 3}--10{sup 4} cm{sup −3}. The best-fit model gives T = 625 K and n{sub H}=5×10{sup 3} cm{sup −3}. This well-constrained warm temperature is consistent with kinetic temperatures found by other studies for the Orion Bar’s lower density medium. However, the range of densities well fit by the model grid is marginally lower than those reported by other studies. We could be observing lower density gas than the surrounding medium, or perhaps a density-sensitive parameter in our models is not properly estimated.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Uncertainty quantification for optical model parameters

Although uncertainty quantification has been making its way into nuclear theory, these methods have yet to be explored in the context of reaction theory. For example, it is well known that different parameterizations of the optical potential can result in different cross sections, but these differences have not been systematically studied and quantified. The purpose of our work is to investigate the uncertainties in nuclear reactions that result from fitting a given model to elastic-scattering data, as well as to study how these uncertainties propagate to the inelastic and transfer channels. We use statistical methods to determine a best fit and create corresponding 95% confidence bands. A simple model of the process is fit to elastic-scattering data and used to predict either inelastic or transfer cross sections. In this initial work, we assume that our model is correct, and the only uncertainties come from the variation of the fit parameters. Here, we study a number of reactions involving neutron and deuteron projectiles with energies in the range of 5–25 MeV/u, on targets with mass A=12–208. We investigate the correlations between the parameters in the fit. The case of deuterons on 12 C is discussed in detail: the elastic-scattering fit and the prediction of 12 C(d,p) 13 C transfer angular distributions, using both uncorrelated and correlated χ 2 minimization functions. The general features for all cases are compiled in a systematic manner to identify trends. This work shows that, in many cases, the correlated χ 2 functions (in comparison to the uncorrelated χ 2 functions) provide a more natural parameterization of the process. These correlated functions do, however, produce broader confidence bands. Further optimization may require improvement in the models themselves and/or more information included in the fit.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2012

THE STRUCTURE AND EMISSION MODEL OF THE RELATIVISTIC JET IN THE QUASAR 3C 279 INFERRED FROM RADIO TO HIGH-ENERGY {gamma}-RAY OBSERVATIONS IN 2008-2010

We present time-resolved broadband observations of the quasar 3C 279 obtained from multi-wavelength campaigns conducted during the first two years of the Fermi Gamma-ray Space Telescope mission. While investigating the previously reported {gamma}-ray/optical flare accompanied by a change in optical polarization, we found that the optical emission appears to be delayed with respect to the {gamma}-ray emission by about 10 days. X-ray observations reveal a pair of 'isolated' flares separated by {approx}90 days, with only weak {gamma}-ray/optical counterparts. The spectral structure measured by Spitzer reveals a synchrotron component peaking in the mid-infrared band with a sharp break at the far-infrared band during the {gamma}-ray flare, while the peak appears in the millimeter (mm)/submillimeter (sub-mm) band in the low state. Selected spectral energy distributions are fitted with leptonic models including Comptonization of external radiation produced in a dusty torus or the broad-line region. Adopting the interpretation of the polarization swing involving propagation of the emitting region along a curved trajectory, we can explain the evolution of the broadband spectra during the {gamma}-ray flaring event by a shift of its location from {approx}1 pc to {approx}4 pc from the central black hole. On the other hand, if the {gamma}-ray flare is generated instead at sub-pc distance from the central black hole, the far-infrared break can be explained by synchrotron self-absorption. We also model the low spectral state, dominated by the mm/sub-mm peaking synchrotron component, and suggest that the corresponding inverse-Compton component explains the steady X-ray emission.

79 ASTRONOMY AND ASTROPHYSICS↗

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