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All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Spectroscopic abundances in the open cluster NGC 6819

High-dispersion spectra of 333 stars in the open cluster NGC 6819, obtained using the HYDRA spectrograph on the WIYN 3.5 m telescope, have been analyzed to determine the abundances of iron and other metals from lines in the 400 Å region surrounding the Li 6708 Å line. Our spectra, with signal-to-noise per pixel ranging from 60 to 300, span the luminosity range from the tip of the red giant branch to a point two magnitudes below the top of the cluster turnoff. We derive radial and rotational velocities for all stars, as well as [Fe/H] based on 17 iron lines, [Ca/H], [Si/H], and [Ni/H] in the 247 most probable, single members of the cluster. Input T{sub eff} estimates for model atmosphere analysis are provided by (B−V) colors merged from several sources, with individual reddening corrections applied to each star relative to a cluster mean of E(B−V) = 0.16. Extensive use is made of ROBOSPECT, an automatic equivalent width measurement program; its effectiveness on large spectroscopic samples is discussed. From the sample of likely single members, [Fe/H] = −0.03 ± 0.06, where the error describes the median absolute deviation about the sample median value, leading to internal precision for the cluster below 0.01 dex. The final uncertainty in the cluster abundance is therefore dominated by external systematics due to the temperature scale, surface gravity, and microturbulent velocity, leading to [Fe/H] = −0.02 ± 0.02 for a sub-sample restricted to main sequence and turnoff stars. This result is consistent with our recent intermediate-band photometric determination of a slightly subsolar abundance for this cluster. [Ca/Fe], [Si/Fe], and [Ni/Fe] are determined to be solar within the uncertainties. NGC 6819 has an abundance distribution typical of solar metallicity thin disk stars in the solar neighborhood.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

HELIOSEISMOLOGY OF PRE-EMERGING ACTIVE REGIONS. II. AVERAGE EMERGENCE PROPERTIES

We report on average subsurface properties of pre-emerging active regions as compared to areas where no active region emergence was detected. Helioseismic holography is applied to samples of the two populations (pre-emergence and without emergence), each sample having over 100 members, which were selected to minimize systematic bias, as described in Leka et al. We find that there are statistically significant signatures (i.e., difference in the means of more than a few standard errors) in the average subsurface flows and the apparent wave speed that precede the formation of an active region. The measurements here rule out spatially extended flows of more than about 15 m s{sup -1} in the top 20 Mm below the photosphere over the course of the day preceding the start of visible emergence. These measurements place strong constraints on models of active region formation.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

THE EVOLUTION OF THE STELLAR MASS FUNCTIONS OF STAR-FORMING AND QUIESCENT GALAXIES TO z = 4 FROM THE COSMOS/UltraVISTA SURVEY

We present measurements of the stellar mass functions (SMFs) of star-forming and quiescent galaxies to z = 4 using a sample of 95,675 K{sub s} -selected galaxies in the COSMOS/UltraVISTA field. The SMFs of the combined population are in good agreement with previous measurements and show that the stellar mass density of the universe was only 50%, 10%, and 1% of its current value at z ∼ 0.75, 2.0, and 3.5, respectively. The quiescent population drives most of the overall growth, with the stellar mass density of these galaxies increasing as ρ{sub star}∝(1 + z){sup –4.7±0.4} since z = 3.5, whereas the mass density of star-forming galaxies increases as ρ{sub star}∝(1 + z){sup –2.3±0.2}. At z > 2.5, star-forming galaxies dominate the total SMF at all stellar masses, although a non-zero population of quiescent galaxies persists to z = 4. Comparisons of the K{sub s} -selected star-forming galaxy SMFs with UV-selected SMFs at 2.5 < z < 4 show reasonable agreement and suggest that UV-selected samples are representative of the majority of the stellar mass density at z > 3.5. We estimate the average mass growth of individual galaxies by selecting galaxies at fixed cumulative number density. The average galaxy with log(M{sub star}/M{sub ☉}) = 11.5 at z = 0.3 has grown in mass by only 0.2 dex (0.3 dex) since z = 2.0 (3.5), whereas those with log(M{sub star}/M{sub ☉}) = 10.5 have grown by >1.0 dex since z = 2. At z < 2, the time derivatives of the mass growth are always larger for lower-mass galaxies, which demonstrates that the mass growth in galaxies since that redshift is mass-dependent and primarily bottom-up. Lastly, we examine potential sources of systematic uncertainties in the SMFs and find that those from photo-z templates, stellar population synthesis modeling, and the definition of quiescent galaxies dominate the total error budget in the SMFs.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Training models using forces computed by stochastic electronic structure methods

Abstract Quantum Monte Carlo (QMC) can play a very important role in generating accurate data needed for constructing potential energy surfaces. We argue that QMC has advantages in terms of a smaller systematic bias and an ability to cover phase space more completely. The stochastic noise can ease the training of the machine learning model. We discuss how stochastic errors affect the generation of effective models by analyzing the errors within a linear least squares procedure, finding that there is an advantage to having many relatively imprecise data points for constructing models. We then analyze the effect of noise on a model of many-body silicon finding that noise in some situations improves the resulting model. We then study the effect of QMC noise on two machine learning models of dense hydrogen used in a recent study of its phase diagram. The noise enables us to estimate the errors in the model. We conclude with a discussion of future research problems.

Ceperley, David M. (ORCID:0000000150826271)↗
DOE OSTI2017

Optimal Bandwidth for Multitaper Spectrum Estimation

A systematic method for bandwidth parameter selection is desired for Thomson multitaper spectrum estimation. We give a method for determining the optimal bandwidth based on a mean squared error (MSE) criterion. When the true spectrum has a second-order Taylor series expansion, one can express quadratic local bias as a function of the curvature of the spectrum, which can be estimated by using a simple spline approximation. This is combined with a variance estimate, obtained by jackknifing over individual spectrum estimates, to produce an estimated MSE for the log spectrum estimate for each choice of time-bandwidth product. The bandwidth that minimizes the estimated MSE then gives the desired spectrum estimate. Additionally, the bandwidth obtained using our method is also optimal for cepstrum estimates. We give an example of a damped oscillatory (Lorentzian) process in which the approximate optimal bandwidth can be written as a function of the damping parameter. Furthermore, the true optimal bandwidth agrees well with that given by minimizing estimated the MSE in these examples.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Constraining estimates of terrestrial carbon uptake: new opportunities using long‐term satellite observations and data assimilation

Summary The response of terrestrial carbon uptake to increasing atmospheric [ CO 2 ], that is the CO 2 fertilization effect ( CFE ), remains a key area of uncertainty in carbon cycle science. Here we provide a perspective on how satellite observations could be better used to understand and constrain CFE . We then highlight data assimilation ( DA ) as an effective way to reconcile different satellite datasets and systematically constrain carbon uptake trends in Earth System Models. As a proof‐of‐concept, we show that joint DA of multiple independent satellite datasets reduced model ensemble error by better constraining unobservable processes and variables, including those directly impacted by CFE . DA of multiple satellite datasets offers a powerful technique that could improve understanding of CFE and enable more accurate forecasts of terrestrial carbon uptake.

Smith, William K.↗
DOE OSTI2023

Single-size and cluster dynamics modeling of intra-granular fission gas bubbles in UO 2

For this work, we perform simulations of intra-granular fission gas bubble evolution in UO 2 using both a relatively simple, computationally inexpensive single-size model and a detailed cluster dynamics model. Simulations encompass 36 experimental cases from 4 different databases, covering various temperature and burnup levels. We systematically compare results from the two models to each other and to post-irradiation experimental data of bubble average size and number density. Overall, the model-to-model comparisons reveal an excellent agreement across the set of simulations. This outcome indicates that, in spite of the underlying assumptions, the single-size model provides a good approximation of the complex physical behavior that is more rigorously described by the cluster dynamics model. Qualitatively, both models reproduce the trends of the experimental data with temperature and burnup correctly. Quantitatively, calculated results are either in good agreement with the data or within errors that appear consistent with the inherent uncertainties. Moreover, for the single-size model, we demonstrate and assess a multiscale approach whereby values for the fission gas atom diffusion coefficient from separate atomistic calculations are used. Systematic comparisons to experimental data point out a credible accuracy of the multiscale model.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2016

Push it to the limit: Characterizing the convergence of common sequences of basis sets for intermolecular interactions as described by density functional theory

With the aim of systematically characterizing the convergence of common families of basis sets such that general recommendations for basis sets can be made, we have tested a wide variety of basis sets against complete-basis binding energies across the S22 set of intermolecular interactions—noncovalent interactions of small and medium-sized molecules consisting of first- and second-row atoms—with three distinct density functional approximations: SPW92, a form of local-density approximation; B3LYP, a global hybrid generalized gradient approximation; and B97M-V, a meta-generalized gradient approximation with nonlocal correlation. We have found that it is remarkably difficult to reach the basis set limit; for the methods and systems examined, the most complete basis is Jensen’s pc-4. The Dunning correlation-consistent sequence of basis sets converges slowly relative to the Jensen sequence. The Karlsruhe basis sets are quite cost effective, particularly when a correction for basis set superposition error is applied: counterpoise-corrected def2-SVPD binding energies are better than corresponding energies computed in comparably sized Dunning and Jensen bases, and on par with uncorrected results in basis sets 3-4 times larger. These trends are exhibited regardless of the level of density functional approximation employed. A sense of the magnitude of the intrinsic incompleteness error of each basis set not only provides a foundation for guiding basis set choice in future studies but also facilitates quantitative comparison of existing studies on similar types of systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

CEPHEID PERIOD-LUMINOSITY RELATIONS IN THE NEAR-INFRARED AND THE DISTANCE TO M31 FROM THE HUBBLE SPACE TELESCOPE WIDE FIELD CAMERA 3

We present measurements of 68 classical Cepheids, most detected from the Canada-France-Hawaii Telescope POMME Survey, with periods from 10 to 78 days observed in the near-infrared by the Panchromatic Hubble Andromeda Treasury Program using the Wide Field Camera 3 (WFC3) on the Hubble Space Telescope (HST). The combination of HST's resolution and the use of near-infrared measurements provide a dramatic reduction in the dispersion of the period-luminosity relation over the present optical, ground-based data. Even using random phase magnitudes we measure a dispersion of just 0.17 mag, implying a dispersion of just 0.12 mag for mean magnitudes. The error in the mean for this relation is 1% in distance. Combined with similar observations of Cepheids in other hosts and independent distance determinations, we measure a distance to M31 of {mu}{sub 0} = 24.38 {+-} 0.06(statistical) {+-} 0.03(systematic), 752 {+-} 27 kpc, in good agreement with past measurements though with a better, 3% precision here. The result is also in good agreement with independent distance determinations from two detached eclipsing binaries allowing for an independent calibration of the Cepheid luminosities and a determination of the Hubble constant.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Modeling Liquid Water by Climbing up Jacob’s Ladder in Density Functional Theory Facilitated by Using Deep Neural Network Potentials

Within the framework of Kohn–Sham density functional theory (DFT), the ability to provide good predictions of water properties by employing a strongly constrained and appropriately normed (SCAN) functional has been extensively demonstrated in recent years. Here, we further advance the modeling of water by building a more accurate model on the fourth rung of Jacob’s ladder with the hybrid functional, SCAN0. In particular, we carry out both classical and Feynman path-integral molecular dynamics calculations of water with the SCAN0 functional and the isobaric–isothermal ensemble. To generate the equilibrated structure of water, a deep neural network potential is trained from the atomic potential energy surface based on ab initio data obtained from SCAN0 DFT calculations. For the electronic properties of water, a separate deep neural network potential is trained by using the Deep Wannier method based on the maximally localized Wannier functions of the equilibrated trajectory at the SCAN0 level. The structural, dynamic, and electric properties of water were analyzed. The hydrogen-bond structures, density, infrared spectra, diffusion coefficients, and dielectric constants of water, in the electronic ground state, are computed by using a large simulation box and long simulation time. For the properties involving electronic excitations, we apply the GW approximation within many-body perturbation theory to calculate the quasiparticle density of states and bandgap of water. Compared to the SCAN functional, mixing exact exchange mitigates the self-interaction error in the meta-generalized-gradient approximation and further softens liquid water toward the experimental direction. For most of the water properties, the SCAN0 functional shows a systematic improvement over the SCAN functional. However, some important discrepancies remain. The H-bond network predicted by the SCAN0 functional is still slightly overstructured compared to the experimental results.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Analysis of molecular hydrogen absorption toward QSO B0642–5038 for a varying proton-to-electron mass ratio

Rovibronic molecular hydrogen (H{sub 2}) transitions at redshift z {sub abs} ≅ 2.659 toward the background quasar B0642–5038 are examined for a possible cosmological variation in the proton-to-electron mass ratio μ. We utilize an archival spectrum from the Very Large Telescope/Ultraviolet and Visual Echelle Spectrograph (UVES) with a signal-to-noise ratio of ∼35 per 2.5 km s{sup –1} pixel at the observed H{sub 2} wavelengths (335-410 nm). Some 111 H{sub 2} transitions in the Lyman and Werner bands have been identified in the damped Lyα system for which a kinetic gas temperature of ∼84 K and a molecular fraction log f = –2.18 ± 0.08 are determined. The H{sub 2} absorption lines are included in a comprehensive fitting method, which allows us to extract a constraint on a variation of the proton-electron mass ratio Δμ/μ from all transitions at once. We obtain Δμ/μ = (17.1 ± 4.5{sub stat} ± 3.7{sub sys}) × 10{sup –6}. However, we find evidence that this measurement has been affected by wavelength miscalibration errors recently identified in UVES. A correction based on observations of objects with solar-like spectra gives a smaller Δμ/μ value and contributes to a larger systematic uncertainty: Δμ/μ = (12.7 ± 4.5{sub stat} ± 4.2{sub sys}) × 10{sup –6}.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Generalized parton distributions from symbolic regression

AI/ML informed Symbolic Regression is the next stage of scientific modeling. We utilize a highly customizable symbolic regression package “PySR” to model the x and t dependence of the flavor isovector combination Hu-d(x, t, ) at = 0. These PySR models were trained on GPD results provided by both Lattice QCD and phenomenological sources GGL, GK, and VGG. We demonstrate, for the first time, the consistency and systematic convergence of Symbolic Regression by quantifying the disparate models through their Taylor expansion coefficients. In addition to PySR penalizing models with higher complexity and mean-squared error, we implement schemes that test specific physics hypotheses, including force-factorized x and t dependence and Regge behavior in PySR GPDs. We show that PySR can identify factorizing GPD sources based on their response to the Force-Factorized model. Here, knowing the precise behavior of the GPDs, and their uncertainties in a wide range in x and t, crucially impacts our ability to concretely and quantitatively predict hadronic spatial distributions and their derived quantities.

Dotson, Andrew [New Mexico State University, Las C↗
DOE OSTI2015

SU-D-BRD-05: Online Framework for Plan Tracking and Automatic Checks in Radiation Therapy

Purpose: To develop an online framework that tracks a patient’s plan from initial simulation to treatment and that helps automate elements of the physics plan checks usually performed in the record and verify (RV) system and treatment planning system. Methods: We have developed PlanTracker, an online plan tracking system that automatically imports new patients tasks and follows it through treatment planning, physics checks, therapy check, and chart rounds. A survey was designed to collect information about the amount of time spent by medical physicists in non-physics related tasks. We then assessed these non-physics tasks for automation. Using these surveys, we directed our PlanTracker software development towards the automation of intra-plan physics review. We then conducted a systematic evaluation of PlanTracker’s accuracy by generating test plans in the RV system software designed to mimic real plans, in order to test its efficacy in catching errors both real and theoretical. Results: PlanTracker has proven to be an effective improvement to the clinical workflow in a radiotherapy clinic. We present data indicating that roughly 1/3 of the physics plan check can be automated, and the workflow optimized, and show the functionality of PlanTracker. When the full system is in clinical use we will present data on improvement of time use in comparison to survey data prior to PlanTracker implementation. Conclusion: We have developed a framework for plan tracking and automatic checks in radiation therapy. We anticipate using PlanTracker as a basis for further development in clinical/research software. We hope that by eliminating the most simple and time consuming checks, medical physicists may be able to spend their time on plan quality and other physics tasks rather than in arithmetic and logic checks. We see this development as part of a broader initiative to advance the clinical/research informatics infrastructure surrounding the radiotherapy clinic. This research project has been financially supported by Varian Medical Systems, Palo Alto, CA, through a Varian MRA.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

Technical Procedures Writer's Guide

Technical procedures systematically describe a series of steps for the operation, maintenance, or testing of systems or components. They are widely used as a method for ensuring consistency, reducing human error, and improving the quality of the end-product. This guide provides specific guidance to procedure writers to help them generate high-quality technical procedures. The guidance is aimed at reducing confusion or ambiguity on the part of the operator, thereby increasing efficiency and reducing errors and rework. The appendices to this document define key terms associated with the creation of technical procedures, list common error traps, and define a set of action verbs that should be used in technical procedures.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2020

Identification of Promising Alternative Mono-Alcohol Fuel Blend Components for Spark Ignition Engines

Alcohols are attractive fuel blendstocks for spark ignition engines due to their high octane values and potentially positive influence on performance and emission. Although methanol, ethanol, and butanol have been widely studied, other biomass-derived alcohols may have similar or better properties. However, it is not feasible to experimentally investigate the fuel potential of every molecule. The goals of this study were to develop a methodology for rapid screening of a fuel property database for mono-alcohols and to identify alcohols with the potential of blending to produce advantaged motor gasolines. A database was developed with 13 fuel properties of all saturated C1–C10 mono-alcohols. A decision framework was used to evaluate alcohols suitable for blending in gasoline for spark ignition engines in two scenarios: low-range (up to 15 vol%) blends and high-range (greater than 40 vol%) blends. The low-range blend cases resulted in the identification of 48 alcohols. In the case of high-range blending, only six alcohols were found to be suitable. This is the first study to systematically evaluate all C1–C10 saturated alcohols for blending with gasoline using relevant fuel properties. A novel aspect of this study is the evaluation of the influence of errors in predicted property values. These scenario screenings focus attention on a smaller number of promising candidate molecules, and the approach could be modified for other classes of fuel molecules, engine types, and fuel blending goals.

42 ENGINEERING↗
DOE OSTI2011

Uncertainty Analysis on the Design of Thermal Conductivity Measurement by a Guarded Cut-Bar Technique

A technique adapted from the guarded-comparative-longitudinal heat flow method was selected for the measurement of the thermal conductivity of a nuclear fuel compact over a temperature range characteristic of its usage. This technique fulfills the requirement for non-destructive measurement of the composite compact. Although numerous measurement systems have been created based on the guarded comparative method, comprehensive systematic (bias) and measurement (precision) uncertainty associated with this technique have not been fully analyzed. Using finite element modeling, this paper presents the study of two types of error sources in the thermal conductivity measurement process: sample and system geometries and working conditions. The results and conclusions provide valuable reference for designing and operating an experimental measurement system using this technique.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Erratum to “Systematic Trends of $0^+_2$, $1^-_1$, $3^-_1$ and $2^+_1$ Excited States in Even-Even Nuclei” [Nucl. Phys. A 1027 (2022) 122511]

In our publication [Nucl. Phys. A 1027 (2022) 122511, https://doi.org/10.1016/j.nuclphysa.2022.122511] we have detected typographical errors in Table 4 [List of $2^+_1$ States in Even-Even Nuclei]. The misprints of decimals with one or more trailing zeros are not central to our findings, however, they may confuse the journal readers and require corrections. In addition, we have included recent results for the $0^+_2$ and $2^+_1$ first excited states that are not available in the ENSDF library as of April, 2021 or B(E2) tables.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

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