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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 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

A machine-learning-aided data recovery approach for predicting multi-material thermal behaviors in advanced test reactor capsules

Instrumented experiments conducted at test reactors are essential to the deployment of new advanced reactor systems. Designing new experiments and generating data on specific reactor conditions require significant investments in terms of both time and cost. Finite element analysis software can be used to create high-fidelity models of experiment environments in order to support the actual experiments, but computation time remains a concern in terms of applying outcomes to real-time usage of data (e.g., a digital twin [DT]). Here, the present research proposes a machine-learning (ML) aided approach to making temperature and displacement predictions based on the thickness of the outer gas gap on the experimental capsule used for in-pile demonstration of a novel new thermal conductivity probe in the Advanced Test Reactor (ATR). This capsule consisted of U10Zr fuel, a rodlet, sodium, and inner and outer capsules. Gas gaps existed between the fuel and the rodlet, and between the inner and the outer capsule. The learning data pertained to an experimental capsule's radial distributions of temperature and displacement, as obtained based on Abaqus and the physical features. For the first step of ML sequence, the temperature was predicted using three positional parameters. Next, the displacement was predicted using seven additional parameters. Each physical feature was normalized in order to be both nondimensional and standardized. The temperature and displacement predictions showed good agreement with the simulation results in all cases involving interpolation and extrapolation. Furthermore, data similarity enhancement increased the similarity between the training and the target data, thereby increasing the predictive accuracy of the ML models. In certain extrapolation cases involving limited original ML model accuracy, data similarity enhancement and data recovery was able to somewhat improve this accuracy.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2015

Anderson acceleration of the Jacobi iterative method: An efficient alternative to Krylov methods for large, sparse linear systems

We employ Anderson extrapolation to accelerate the classical Jacobi iterative method for large, sparse linear systems. Specifically, we utilize extrapolation at periodic intervals within the Jacobi iteration to develop the Alternating Anderson–Jacobi (AAJ) method. We verify the accuracy and efficacy of AAJ in a range of test cases, including nonsymmetric systems of equations. We demonstrate that AAJ possesses a favorable scaling with system size that is accompanied by a small prefactor, even in the absence of a preconditioner. In particular, we show that AAJ is able to accelerate the classical Jacobi iteration by over four orders of magnitude, with speed-ups that increase as the system gets larger. Moreover, we find that AAJ significantly outperforms the Generalized Minimal Residual (GMRES) method in the range of problems considered here, with the relative performance again improving with size of the system. As a result, the proposed method represents a simple yet efficient technique that is particularly attractive for large-scale parallel solutions of linear systems of equations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

A continuum damage mechanics (CDM) based Wilshire model for creep deformation, damage, and rupture prediction

In this report, a new constitutive model is derived that combines the Wilshire equations with continuum damage mechanics (CDM) to enable the long-term prediction of creep deformation, damage, and rupture. The Wilshire equations have been demonstrated to accurately extrapolate the stress-rupture, minimum-creep-strain-rate, and time-to-strain of various alloys across decade of life. Recently, the time-to-creep-strain equation has been rearranged to predict creep deformation curves; however, the resulting equation is difficult to calibrate and does not track damage. The CDM-based Sinh constitutive model accurately predicts creep deformation, damage, and stress-rupture for a variety of alloys; however, it lacks an explicit description of stress and temperature co-dependence which limits interpolation and extrapolation ability. In this study, the Wilshire and the CDM-based Sinh equations are combined to create the “WCS” model. The WCS model combines the best features of each model while eliminating their deficiencies. Experimental data for alloy P91 is gathered and the WCS model is calibrated to the data. The WCS model accurately predicts the stress rupture, minimum-creep-strain-rate, creep deformation, and damage of alloy P91 across the experimental stress and temperature range as well as consistency in parametric simulations.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Development of a physiologically based pharmacokinetic model for assessment of human exposure to bisphenol A

A previously developed physiologically based pharmacokinetic (PBPK) model for bisphenol A (BPA) in adult rhesus monkeys was modified to characterize the pharmacokinetics of BPA and its phase II conjugates in adult humans following oral ingestion. Coupled with in vitro studies on BPA metabolism in the liver and the small intestine, the PBPK model was parameterized using oral pharmacokinetic data with deuterated-BPA (d{sub 6}-BPA) delivered in cookies to adult humans after overnight fasting. The availability of the serum concentration time course of unconjugated d{sub 6}-BPA offered direct empirical evidence for the calibration of BPA model parameters. The recalibrated PBPK adult human model for BPA was then evaluated against published human pharmacokinetic studies with BPA. A hypothesis of decreased oral uptake was needed to account for the reduced peak levels observed in adult humans, where d{sub 6}-BPA was delivered in soup and food was provided prior to BPA ingestion, suggesting the potential impact of dosing vehicles and/or fasting on BPA disposition. With the incorporation of Monte Carlo analysis, the recalibrated adult human model was used to address the inter-individual variability in the internal dose metrics of BPA for the U.S. general population. Model-predicted peak BPA serum levels were in the range of pM, with 95% of human variability falling within an order of magnitude. This recalibrated PBPK model for BPA in adult humans provides a scientific basis for assessing human exposure to BPA that can serve to minimize uncertainties incurred during extrapolations across doses and species. - Highlights: • A PBPK model predicts the kinetics of bisphenol A (BPA) in adult humans. • Serum concentrations of aglycone BPA are available for model calibration. • Model predicted peak BPA serum levels for adult humans were in the range of pM. • Model predicted 95% of human variability fell within an order of magnitude.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

Analysis of real-time mixture cytotoxicity data following repeated exposure using BK/TD models

Cosmetic products generally consist of multiple ingredients. Thus, cosmetic risk assessment has to deal with mixture toxicity on a long-term scale which means it has to be assessed in the context of repeated exposure. Given that animal testing has been banned for cosmetics risk assessment, in vitro assays allowing long-term repeated exposure and adapted for in vitro – in vivo extrapolation need to be developed. However, most in vitro tests only assess short-term effects and consider static endpoints which hinder extrapolation to realistic human exposure scenarios where concentration in target organs is varies over time. Thanks to impedance metrics, real-time cell viability monitoring for repeated exposure has become possible. We recently constructed biokinetic/toxicodynamic models (BK/TD) to analyze such data (Teng et al., 2015) for three hepatotoxic cosmetic ingredients: coumarin, isoeugenol and benzophenone-2. In the present study, we aim to apply these models to analyze the dynamics of mixture impedance data using the concepts of concentration addition and independent action. Metabolic interactions between the mixture components were investigated, characterized and implemented in the models, as they impacted the actual cellular exposure. Indeed, cellular metabolism following mixture exposure induced a quick disappearance of the compounds from the exposure system. We showed that isoeugenol substantially decreased the metabolism of benzophenone-2, reducing the disappearance of this compound and enhancing its in vitro toxicity. Apart from this metabolic interaction, no mixtures showed any interaction, and all binary mixtures were successfully modeled by at least one model based on exposure to the individual compounds. - Highlights: • We could predict cell response over repeated exposure to mixtures of cosmetics. • Compounds acted independently on the cells. • Metabolic interactions impacted exposure concentrations to the compounds.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

Modelling of edge localised modes and edge localised mode control

Edge Localised Modes (ELMs) in ITER Q = 10 H-mode plasmas are likely to lead to large transient heat loads to the divertor. To avoid an ELM induced reduction of the divertor lifetime, the large ELM energy losses need to be controlled. In ITER, ELM control is foreseen using magnetic field perturbations created by in-vessel coils and the injection of small D2 pellets. ITER plasmas are characterised by low collisionality at a high density (high fraction of the Greenwald density limit). These parameters cannot simultaneously be achieved in current experiments. Therefore, the extrapolation of the ELM properties and the requirements for ELM control in ITER relies on the development of validated physics models and numerical simulations. In this paper, we describe the modelling of ELMs and ELM control methods in ITER. The aim of this paper is not a complete review on the subject of ELM and ELM control modelling but rather to describe the current status and discuss open issues.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

A pure-sampling quantum Monte Carlo algorithm

The objective of pure-sampling quantum Monte Carlo is to calculate physical properties that are independent of the importance sampling function being employed in the calculation, save for the mismatch of its nodal hypersurface with that of the exact wave function. To achieve this objective, we report a pure-sampling algorithm that combines features of forward walking methods of pure-sampling and reptation quantum Monte Carlo (RQMC). The new algorithm accurately samples properties from the mixed and pure distributions simultaneously in runs performed at a single set of time-steps, over which extrapolation to zero time-step is performed. In a detailed comparison, we found RQMC to be less efficient. It requires different sets of time-steps to accurately determine the energy and other properties, such as the dipole moment. We implement our algorithm by systematically increasing an algorithmic parameter until the properties converge to statistically equivalent values. As a proof in principle, we calculated the fixed-node energy, static α polarizability, and other one-electron expectation values for the ground-states of LiH and water molecules. These quantities are free from importance sampling bias, population control bias, time-step bias, extrapolation-model bias, and the finite-field approximation. We found excellent agreement with the accepted values for the energy and a variety of other properties for those systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

An auxiliary-field quantum Monte Carlo study of the chromium dimer

The chromium dimer (Cr{sub 2}) presents an outstanding challenge for many-body electronic structure methods. Its complicated nature of binding, with a formal sextuple bond and an unusual potential energy curve (PEC), is emblematic of the competing tendencies and delicate balance found in many strongly correlated materials. We present an accurate calculation of the PEC and ground state properties of Cr{sub 2}, using the auxiliary-field quantum Monte Carlo (AFQMC) method. Unconstrained, exact AFQMC calculations are first carried out for a medium-sized but realistic basis set. Elimination of the remaining finite-basis errors and extrapolation to the complete basis set limit are then achieved with a combination of phaseless and exact AFQMC calculations. Final results for the PEC and spectroscopic constants are in excellent agreement with experiment.

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

β-delayed α decay of {sup 16}N and the {sup 12}C(α,γ){sup 16}O cross section at astrophysical energies: A new experimental approach

The {sup 12}C(α,γ){sup 16}O reaction at energies corresponding to the quiescent helium burning in massive stars is regarded as one of the most important processes in nuclear astrophysics. Although this process has being studied for over four decades, our knowledge of its cross section at the energies of interest for astrophysics is still widely unsatisfactory. Indeed, no experimental data are available around 300 keV and in the energy region of astrophysical interest extrapolations are performed using some theoretical approaches, usually R-matrix calculations. Consequently, the published astrophysical factors range from 1 to 288 keVb for S{sub E1}(300) and 7 to 120 keVb for S{sub E2}(300), especially because of the unknown contribution coming from subthreshold resonances. To improve the reliability of these extrapolations, data from complementary experiments, such as elastic and quasi- elastic α scattering on {sup 12}C, α-transfer reactions to {sup 16}O, and {sup 16}N decay are usually included in the analysis. Here the β-delayed α decay of {sup 16}N is used to infer information on the {sup 12}C(α,γ){sup 16}O reaction and a new experimental technique is suggested.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2015

Hadron production measurements to constrain accelerator neutrino beams

A precise prediction of expected neutrino fluxes is required for a long-baseline accelerator neutrino experiment. The flux is used to measure neutrino cross sections at the near detector, while at the far detector it provides an estimate of the expected signal for the study of neutrino oscillations. In the talk several approaches to constrain the ν flux are presented. The first is the traditional one when an interaction chain for the neutrino parent hadrons is stored to be weighted later with real measurements. In this approach differential hadron cross sections are used which, in turn, are measured in ancillary hadron production experiments. The approach is certainly model dependent because it requires an extrapolation to different incident nucleon momenta assuming x{sub F} scaling as well as extrapolation between materials having different atomic numbers. In the second approach one uses a hadron production yields off a real target exploited in the neutrino beamline. Yields of neutrino parent hadrons are parametrized at the surface of the target, thus one avoids to trace the particle interaction history inside the target. As in the case of the first approach, a dedicated ancillary experiment is mandatory. Recent results from the hadron production experiments – NA61/SHINE at CERN (measurements for T2K) and MIPP at Fermilab (measurements for NuMI) – are reviewed.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2015

On the equivalence of LIST and DIIS methods for convergence acceleration

Self-consistent field extrapolation methods play a pivotal role in quantum chemistry and electronic structure theory. We, here, demonstrate the mathematical equivalence between the recently proposed family of LIST methods [Wang et al., J. Chem. Phys. 134, 241103 (2011); Y. K. Chen and Y. A. Wang, J. Chem. Theory Comput. 7, 3045 (2011)] and the general form of Pulay’s DIIS [Chem. Phys. Lett. 73, 393 (1980); J. Comput. Chem. 3, 556 (1982)] with specific error vectors. Our results also explain the differences in performance among the various LIST methods.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Theoretical spectroscopy study of the low-lying electronic states of UX and UX{sup +}, X = F and Cl

Spectroscopic constants (T{sub e}, r{sub e}, B{sub 0}, ω{sub e}, and ω{sub e}x{sub e}) have been calculated for the low-lying electronic states of UF, UF{sup +}, UCl, and UCl{sup +} using complete active space 2nd-order perturbation theory (CASPT2), with a series of correlation consistent basis sets. The latter included those based on both pseudopotential (PP) and all-electron Douglas-Kroll-Hess Hamiltonians for the U atom. Spin orbit (SO) effects were included a posteriori using the state interacting method using both PP and Breit Pauli (BP) operators, as well as from exact two-component methods for U{sup +} and UF{sup +}. Complete basis set (CBS) limits were obtained by extrapolation where possible and the PP and BP calculations were compared at their respective CBS limits. The PP-based method was shown to be reliable in calculating spectroscopic constants, in particular when using the state interacting method with CASPT2 energies (SO-CASPT2). The two component calculations were limited by computational resources and could not include electron correlation from the nominally closed shell 6s and 6p orbitals of U. UF and UCl were both calculated to have Ω = 9/2 ground states. The first excited state of UCl was calculated to be an Ω = 7/2 state at 78 cm{sup −1} as opposed to the same state at 435 cm{sup −1} in UF, and the other low-lying states of UCl showed a similar compression relative to UF. Likewise, UF{sup +} and UCl{sup +} both have Ω = 4 ground states and the manifold of low-lying excited Ω = 3, 2, 1, 0 states was energetically closer together in UCl{sup +} than in UF{sup +}, ranging up to 776 cm{sup −1} in UF{sup +} and only 438 cm{sup −1} in UCl{sup +}. As in previous studies, the final PP-based SO-CASPT2 results for UF{sup +} and UF agree well with experiment and are expected to be predictive for UCl and UCl{sup +}, which are reported here for the first time.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Design of low surface roughness-low residual stress-high optoelectronic merit a-IZO thin films for flexible OLEDs

The development of efficient and reliable large-area flexible optoelectronic devices demands low surface roughness-low residual stress-high optoelectronic merit transparent conducting oxide (TCO) thin films. Here, we correlate surface roughness-residual stress-optoelectronic properties of sputtered amorphous indium zinc oxide (a-IZO) thin films using a statistical design of experiment (DOE) approach and find a common growth space to achieve a smooth surface in a stress-free and high optoelectronic merit a-IZO thin film. The sputtering power, growth pressure, oxygen partial pressure, and RF/(RF+DC) are varied in a two-level system with a full factorial design, and results are used to deconvolve the complex growth space, identifying significant control growth parameters and their possible interactions. The surface roughness of a-IZO thin film varies over 0.19 nm to 3.97 nm, which is not in line with the general assumption of low surface roughness in a-IZO thin films. The initial regression model and analysis of variance reveal no single optimum growth sub-space to achieve low surface roughness (≤0.5 nm), low residual stress (−1 to 0 GPa), and industrially acceptable electrical conductivity (>1000 S/cm) for a-IZO thin films. The extrapolation of growth parameters in light of the current results and previous knowledge leads to a new sub-space, resulting in a low residual stress of −0.52±0.04 GPa, a low surface roughness of 0.55±0.03 nm, and moderate electrical conductivity of 1962±3.84 S/cm in a-IZO thin films. These results demonstrate the utility of the DOE approach to multi-parameter optimization, which provides an important tool for the development of flexible TCOs for the next-generation flexible organic light emitting diodes applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

A calibration of NICMOS Camera 2 for low count rates

NICMOS 2 observations are crucial for constraining distances to most of the existing sample of z>1 SNe Ia. Unlike conventional calibration programs, these observations involve long exposure times and low count rates. Reciprocity failure is known to exist in HgCdTe devices and a correction for this effect has already been implemented for high and medium count rates. However, observations at faint count rates rely on extrapolations. Here instead, we provide a new zero-point calibration directly applicable to faint sources. This is obtained via inter-calibration of NIC2 F110W/F160W with the Wide Field Camera 3 (WFC3) in the low count-rate regime using z∼1 elliptical galaxies as tertiary calibrators. These objects have relatively simple near-IR spectral energy distributions, uniform colors, and their extended nature gives a superior signal-to-noise ratio at the same count rate than would stars. The use of extended objects also allows greater tolerances on point-spread function profiles. We find space telescope magnitude zero points (after the installation of the NICMOS cooling system, NCS) of 25.296 ±0.022 for F110W and 25.803 ±0.023 for F160W, both in agreement with the calibration extrapolated from count rates ≳1000 times larger (25.262 and 25.799). Before the installation of the NCS, we find 24.843 ±0.025 for F110W and 25.498 ±0.021 for F160W, also in agreement with the high-count-rate calibration (24.815 and 25.470). We also check the standard bandpasses of WFC3 and NICMOS 2 using a range of stars and galaxies at different colors and find mild tension for WFC3, limiting the accuracy of the zero points. To avoid human bias, our cross-calibration was “blinded” in that the fitted zero-point differences were hidden until the analysis was finalized.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

The XXL survey. V. Detection of the Sunyaev-Zel'dovich effect of the redshift 1.9 galaxy cluster XLSSU J021744.1–034536 with CARMA

We report the detection of the Sunyaev-Zel'dovich (SZ) effect of galaxy cluster XLSSU J021744.1–034536, using 30 GHz Combined Array for Research in Millimeter-wave Astronomy (CARMA) data. This cluster was discovered via its extended X-ray emission in the XMM- Newton Large Scale Structure survey, the precursor to the XXL survey. It has a photometrically determined redshift z=1.91{sub −0.21}{sup +0.19}, making it among the most distant clusters known, and nominally the most distant for which the SZ effect has been measured. The spherically integrated Comptonization is Y {sub 500} = (3.0 ± 0.4) × 10{sup –12}, a measurement that is relatively insensitive to assumptions regarding the size and redshift of the cluster, as well as the background cosmology. Using a variety of locally calibrated cluster scaling relations extrapolated to z ∼ 2, we estimate a mass M {sub 500} ∼ (1-2) × 10{sup 14} M {sub ☉} from the X-ray flux and SZ signal. The measured properties of this cluster are in good agreement with the extrapolation of an X-ray luminosity-SZ effect scaling relation calibrated from clusters discovered by the South Pole Telescope at higher masses and lower redshifts. The full XXL-CARMA sample will provide a more complete, multi-wavelength census of distant clusters in order to robustly extend the calibration of cluster scaling relations to these high redshifts.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

On the puzzling high-energy pulsations of the energetic radio-quiet γ-ray pulsar J1813–1246

We have analyzed the new deep XMM-Newton and Chandra observations of the energetic, radio-quiet pulsar J1813–1246. The X-ray spectrum is nonthermal, very hard, and absorbed. Based on spectral considerations, we propose that J1813 is located at a distance further than 2.5 kpc. J1813 is highly pulsed in the X-ray domain, with a light curve characterized by two sharp, asymmetrical peaks, separated by 0.5 in phase. We detected no significant X-ray spectral changes during the pulsar phase. We extended the available Fermi ephemeris to five years. We found two glitches. The γ-ray light curve is characterized by two peaks, separated by 0.5 in phase, with a bridge in between and no off-pulse emission. The spectrum shows clear evolution in phase, being softer at the peaks and hardening toward the bridge. Surprisingly, both X-ray peaks lag behind the γ-ray ones by a quarter of phase. We found a hint of detection in the 30-500 keV band with INTEGRAL, which is consistent with the extrapolation of both the soft X-ray and γ-ray emission of J1813. The unique X-ray and γ-ray phasing suggests a singular emission geometry. We discuss some possibilities within the current pulsar emission models. Finally, we develop an alternative geometrical model where the X-ray emission comes from polar cap pair cascades.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

On the area expansion of magnetic flux tubes in solar active regions

We calculated the three-dimensional (3D) distribution of the area expansion factors in a potential magnetic field, extrapolated from the high-resolution Hinode/SOT magnetogram of the quiescent active region NOAA 11482. Retaining only closed loops within the computational box, we show that the distribution of area expansion factors show significant structure. Loop-like structures characterized by locally lower values of the expansion factor are embedded in a smooth background. These loop-like flux tubes have squashed cross-sections and expand with height. The distribution of the expansion factors show an overall increase with height, allowing an active region core characterized by low values of the expansion factor to be distinguished. The area expansion factors obtained from extrapolation of the Solar Optical Telescope magnetogram are compared to those obtained from an approximation of the observed magnetogram by a series of 134 submerged charges. This approximation retains the general flux distribution in the observed magnetogram, but removes the small-scale structure in both the approximated magnetogram and the 3D distribution of the area expansion factors. We argue that the structuring of the expansion factor can be a significant ingredient in producing the observed structuring of the solar corona. However, due to the potential approximation used, these results may not be applicable to loops exhibiting twist or to active regions producing significant flares.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Optical observations of PSR J2021+3651 in the dragonfly nebula with the GTC

PSR J2021+3651 is a 17 kyr old rotation powered pulsar detected in the radio, X-rays, and γ-rays. It powers a torus-like pulsar wind nebula with jets, dubbed the Dragonfly, which is very similar to that of the Vela pulsar. The Dragonfly is likely associated with the extended TeV source VER J2019+368 and extended radio emission. We conducted first deep optical observations with the Gran Telescopio Canarias in the Sloan r′ band to search for optical counterparts of the pulsar and its nebula. No counterparts were detected down to r′ ≳ 27.2 and ≳24.8 for the point-like pulsar and the compact X-ray nebula, respectively. We also reanalyzed Chandra archival X-ray data taking into account an interstellar extinction–distance relation, constructed by us for the Dragonfly line of sight using the red-clump stars as standard candles. This allowed us to constrain the distance to the pulsar, D=1.8{sub −1.4}{sup +1.7} kpc at 90% confidence. It is much smaller than the dispersion measure distance of ∼12 kpc but compatible with a γ-ray “pseudo-distance” of 1 kpc. Based on that and the optical upper limits, we conclude that PSR J2021+3651, similar to the Vela pulsar, is a very inefficient nonthermal emitter in the optical and X-rays, while its γ-ray efficiency is consistent with an average efficiency for γ-pulsars of similar age. Our optical flux upper limit for the pulsar is consistent with the long-wavelength extrapolation of its X-ray spectrum while the nebula flux upper limit does not constrain the respective extrapolation.

79 ASTRONOMY AND ASTROPHYSICS↗