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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Designed microtremor array based actual measurement and analysis of strong ground motion at Palu city, Indonesia

In this study, we investigated the strong ground motion characteristics under Palu City, Indonesia. The shear wave velocity structures evaluated by eight microtremors measurement are the most applicable to determine the thickness of sediments and average shear wave velocity with Vs ≤ 300 m/s. Based on subsurface underground structure models identified, earthquake ground motion was estimated in the future Palu-Koro earthquake by using statistical green’s function method. The seismic microzonation parameters were carried out by considering several significant controlling factors on ground response at January 23, 2005 earthquake.

58 GEOSCIENCES↗
DOE OSTI2017

Path integral molecular dynamics for exact quantum statistics of multi-electronic-state systems

An exact approach to compute physical properties for general multi-electronic-state (MES) systems in thermal equilibrium is presented. The approach is extended from our recent progress on path integral molecular dynamics (PIMD), for quantum statistical mechanics when a single potential energy surface is involved. We first define an effective potential function that is numerically favorable for MES-PIMD and then derive corresponding estimators in MES-PIMD for evaluating various physical properties. Furthermore, its application to several representative one-dimensional and multi-dimensional models demonstrates that MES-PIMD in principle offers a practical tool in either of the diabatic and adiabatic representations for studying exact quantum statistics of complex/large MES systems when the Born-Oppenheimer approximation, Condon approximation, and harmonic bath approximation are broken.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Robust predictions of specialized metabolism genes through machine learning

Plant specialized metabolism (SM) enzymes produce lineage-specific metabolites with important ecological, evolutionary, and biotechnological implications. Using Arabidopsis thaliana as a model, we identified distinguishing characteristics of SM and GM (general metabolism, traditionally referred to as primary metabolism) genes through a detailed study of features including duplication pattern, sequence conservation, transcription, protein domain content, and gene network properties. Analysis of multiple sets of benchmark genes revealed that SM genes tend to be tandemly duplicated, coexpressed with their paralogs, narrowly expressed at lower levels, less conserved, and less well connected in gene networks relative to GM genes. Although the values of each of these features significantly differed between SM and GM genes, any single feature was ineffective at predicting SM from GM genes. Using machine learning methods to integrate all features, a prediction model was established with a true positive rate of 87% and a true negative rate of 71%. In addition, 86% of known SM genes not used to create the machine learning model were predicted. We also demonstrated that the model could be further improved when we distinguished between SM, GM, and junction genes responsible for reactions shared by SM and GM pathways, indicating that topological considerations may further improve the SM prediction model. Application of the prediction model led to the identification of 1,220 A. thaliana genes with previously unknown functions, each assigned a confidence measure called an SM score, providing a global estimate of SM gene content in a plant genome.

data integration↗
DOE OSTI2014

How robust are the size measurements of high-redshift compact galaxies?

Massive quiescent galaxies at z ≈ 2 are apparently much more compact than galaxies of comparable mass today. How robust are these size measurements? We perform comprehensive simulations to determine possible biases and uncertainties in fitting single-component light distributions to real galaxies. In particular, we examine the robustness of the measurements of the luminosity, size, and other structural parameters. We devise simulations with increasing realism to systematically disentangle effects due to the technique (specifically using GALFIT) and the intrinsic structures of the galaxies. By accurately capturing the detailed substructures of nearby elliptical galaxies and then rescaling their sizes and signal-to-noise to mimic galaxies at different redshifts, we confirm that the massive quiescent galaxies at z ≈ 2 are significantly more compact intrinsically than their local counterparts. Their observed compactness is not a result of missing faint outer light due to systematic errors in modeling. In fact, we find that fitting multi-component galaxies with a single Sérsic profile, the procedure most commonly adopted in the literature, biases the inferred sizes higher by up to 10%-20%, which accentuates the amount of size evolution required. If the sky estimation has been done robustly and the model for the point-spread function is fairly accurate, GALFIT can retrieve the properties of single-component galaxies over a wide range of signal-to-noise ratios without introducing any systematic errors.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

A critical assessment of stellar mass measurement methods

This is the second paper in a series aimed at investigating the main sources of uncertainty in measuring the observable parameters in galaxies from their spectral energy distributions (SEDs). In the first paper we presented a detailed account of the photometric redshift measurements and an error analysis of this process. In this paper we perform a comprehensive study of the main sources of random and systematic error in stellar mass estimates for galaxies, and their relative contributions to the associated error budget. Since there is no prior knowledge of the stellar mass of galaxies (unlike their photometric redshifts), we use mock galaxy catalogs with simulated multi-waveband photometry and known redshift, stellar mass, age and extinction for individual galaxies. The multi-waveband photometry for the simulated galaxies were generated in 13 filters spanning from U-band to mid-infrared wavelengths. Given different parameters affecting stellar mass measurement (photometric signal-to-noise ratios (S/N), SED fitting errors and systematic effects), the inherent degeneracies and correlated errors, we formulated different simulated galaxy catalogs to quantify these effects individually. For comparison, we also generated catalogs based on observed photometric data of real galaxies in the Great Observatories Origins Deep Survey-South field, spanning the same passbands. The simulated and observed catalogs were provided to a number of teams within the Cosmic Assembly Near-infrared Deep Extragalactic Legacy Survey collaboration to estimate the stellar masses for individual galaxies. A total of 11 teams participated, with different combinations of stellar mass measurement codes/methods, population synthesis models, star formation histories, extinction and age. For each simulated galaxy, the differences between the input stellar masses, M{sub input}, and those estimated by each team, M{sub est}, is defined as Δlog(M)≡log(M{sub estimated})−log(M{sub input}), and used to identify the most fundamental parameters affecting stellar mass estimate in galaxies, with the following results. (1) No significant bias in Δ log(M) was found among different codes, with all having comparable scatter (σ(Δlog(M))=0.136 dex). The estimated stellar mass values are seriously affected by low photometric S/N, with the rms scatter increasing for galaxies with H{sub AB}>26 mag; (2) A source of error contributing to the scatter in Δ log(M) is found to be due to photometric uncertainties (0.136 dex) and low resolution in age and extinction grids when generating the SED templates; (3) The median of stellar masses among different methods provides a stable measure of the mass associated with any given galaxy (σ(Δlog(M))=0.142 dex); (4) The Δ log(M) values are strongly correlated with deviations in age (defined as the difference between the estimated and expected values), with a weaker correlation with extinction; (5) The rms scatter in the estimated stellar masses due to free parameters (after fixing redshifts and initial mass function) are quantified and found to be σ(Δlog(M))=0.110 dex; (6) Using the observed data, we studied the sensitivity of stellar masses to both the population synthesis codes and inclusion of nebular emission lines and found them to affect the stellar mass by 0.2 and 0.3 dex respectively.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Evolution of linear perturbations in Lemaítre-Tolman-Bondi void models

We study the evolution of linear perturbations in a Lemaítre-Tolman-Bondi (LTB) void model with realistic cosmological initial conditions. Linear perturbation theory in LTB models is substantially more complicated than in standard Friedmann universes as the inhomogeneous background causes gauge-invariant perturbations couple at first order. As shown by Clarkson et al. (2009) [1], the evolution is constrained by a system of linear partial differential equations which need to be integrated numerically. We present a new numerical scheme using finite element methods to solve this equation system and generate scalar initial conditions based on Gaussian random fields with an underlying power spectrum for the Bardeen potential. After spherical harmonic decomposition, the initial fluctuations are propagated in time and estimates of angular power spectra of each gauge invariant variable are computed as functions of redshift. This allows to analyse the coupling strength in a statistical way. We find significant couplings up to 25% for large and deep voids of Gpc scale as required to fit the distance redshift relations of SNe.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Galerkin formulation of path integrals in lattice field theory

We present a mathematical framework for Galerkin formulations of path integrals in lattice field theory. The framework is based on using the degrees of freedom (DOFs) associated to a Galerkin discretization as the fundamental lattice variables. We formulate standard concepts in lattice field theory, such as the partition function and correlation functions, in terms of the DOFs. For example, using continuous finite element spaces, we show that the two-point spatial correlation function can be defined between any two points on the domain (as opposed to at just lattice sites) and furthermore, this two-point function satisfies a weak propagator (or Green’s function) identity, in analogy to the continuum case, as well as a convergence estimate obtained from the standard finite element techniques. Furthermore, this framework leads naturally to higher-order formulations of lattice field theories by considering higher-order finite element spaces for the Galerkin discretization. We consider analytical and numerical examples of scalar field theory to investigate how increasing the order of piecewise polynomial finite element spaces affect the approximation of lattice observables. Finally, we sketch an outline of this Galerkin framework in the context of gauge field theories.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Relativistic Coulomb excitation within the time dependent superfluid local density approximation

Within the framework of the unrestricted time-dependent density functional theory, we present for the first time an analysis of the relativistic Coulomb excitation of the heavy deformed open shell nucleus 238 U. The approach is based on the superfluid local density approximation formulated on a spatial lattice that can take into account coupling to the continuum, enabling self-consistent studies of superfluid dynamics of any nuclear shape. We compute the energy deposited in the target nucleus as a function of the impact parameter, finding it to be significantly larger than the estimate using the Goldhaber-Teller model. The isovector giant dipole resonance, the dipole pygmy resonance, and giant quadrupole modes are excited during the process. As a result, the one-body dissipation of collective dipole modes is shown to lead a damping width Γ↓≈0.4 MeV and the number of preequilibrium neutrons emitted has been quantified.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Redox chemistry of plutonium and plutonium surrogates in vitrified nuclear wastes

Lanthanide borosilicate glasses containing Pu and the analog element, Ce, were subjects of an X-ray absorption spectroscopy investigation to quantify the +3/+4 ratio of the redox-sensitive element. The data show that the dominant oxidation states are +4 for Pu and +3 for Ce. The data also indicate that the reductive potential of glasses can be quantified, although allowances must be made for glass composition, from a solution chemistry method adapted to glass chemistry. These data can therefore be used to formulate glass compositions and processing schedules that lead to knowledge of the oxidation state of Pu in melts. Furthermore, the data show that Ce is a poor analog for Pu behavior in melt and that the suitability of surrogates can be evaluated by this method. The methods demonstrated in this paper can be used to estimate the oxidation states of a range of multi-valent elements as functions of temperature and composition with data from only a single redox couple.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2014

WE-G-BRE-09: Targeted Radiotherapy Enhancement During Accelerated Partial Breast Irradiation (ABPI) Using Controlled Release of Gold Nanoparticles (GNPs)

Purpose: Several studies have demonstrated low rates of local recurrence with brachytherapy-based accelerated partial breast irradiation (APBI). However, long-term outcomes on toxicity (e.g. telangiectasia), and cosmesis remain a major concern. The purpose of this study is to investigate the dosimetric feasibility of using targeted non-toxic radiosensitizing gold nanoparticles (GNPs) for localized dose enhancement to the planning target volume (PTV) during APBI while reducing dose to normal tissue. Methods: Two approaches for administering the GNPs were considered. In one approach, GNPs are assumed to be incorporated in a micrometer-thick polymer film on the surface of routinely used mammosite balloon applicators, for sustained controlled in-situ release, and subsequent treatment using 50-kVp Xoft devices. In case two, GNPs are administered directly into the lumpectomy cavity e.g. via injection or using fiducials coated with the GNP-loaded polymer film. Recent studies have validated the use of fiducials for reducing the PTV margin during APBI with 6 MV beams. An experimentally determined diffusion coefficient was used to determine space-time customizable distribution of GNPs for feasible in-vivo concentrations of 43 mg/g. An analytic calculational approach from previously published work was employed to estimate the dose enhancement due to GNPs (2 and 10 nm) as a function of distance up to 1 cm from lumpectomy cavity. Results: Dose enhancement due to GNP was found to be about 130% for 50-kVp x-rays, and 110% for 6-MV external beam radiotherapy, 1 cm away from the lumpectomy cavity wall. Higher customizable dose enhancement could be achieved at other distances as a function of nanoparticle size. Conclusion: Our preliminary results suggest that significant dose enhancement can be achieved to residual tumor cells targeted with GNPs during APBI with electronic brachytherapy or external beam therapy. The findings provide a useful basis for developing nanoparticle-aided APBI, with potential to significantly reduce normal tissue/skin toxicity.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2014

TH-A-BRF-01: A Probabilistic Bayesian Approach to Derive Electron Density From MRI for Radiation Therapy Treatment Planning

Purpose: MRI significantly improves the accuracy and reliability of target delineation for patient simulation and treatment planning in radiation therapy, due to its superior soft tissue contrast as compared to CT. An MRI based simulation will reduce cost and simplify clinical workflow with zero ionizing radiation. However, MRI lacks the key electron density information. The purpose of this work is to develop a reliable method to derive electron density from MRI. Methods: We adopt a probabilistic Bayesian approach for electron density mapping based on T1-weighted head MRI. For each voxel, we compute conditional probability of electron densities given its: (1) T1 intensity and (2) geometry in a reference anatomy, obtained by deformable image registration between the MRI of test patient and atlas. Intensity and geometry information are combined into a unifying posterior probability density function whose mean gives the electron density. Mean absolute HU error between the estimated and true CT, as well as ROC's for bone detection (HU>200) were calculated for 8 patients. The performance was compared with a global intensity approach based on T1 and no density correction (set whole head to water). Results: The proposed technique significantly reduced the errors in electron density estimation, with a mean absolute HU error of 132, compared with 139 for deformable registration (p=10{sup −3}), 371 for the intensity approach (p=10{sup −5}) and 282 without density correction (p=2×10{sup −4}). For 90% sensitivity in bone detection, the proposed method had a specificity of 85% and that for deformable registration, intensity and without density correction are 80%, 24% and 10% respectively. Conclusion: The proposed unifying method provides accurate electron density estimation and bone detection from MRI of the head with highly heterogeneous regions. This paves the way for accurate dose calculation and generating reference images for patient setup in MRI-based treatment planning.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

Stochastic Gradients for Large-Scale Tensor Decomposition

Tensor decomposition is a well-known tool for multiway data analysis. This work proposes using stochastic gradients for efficient generalized canonical polyadic (GCP) tensor decomposition of large-scale tensors. GCP tensor decomposition is a recently proposed version of tensor decomposition that allows for a variety of loss functions such as Bernoulli loss for binary data or Huber loss for robust estimation. Here, the stochastic gradient is formed from randomly sampled elements of the tensor and is efficient because it can be computed using the sparse matricized-tensor times Khatri--Rao product tensor kernel. For dense tensors, we simply use uniform sampling. For sparse tensors, we propose two types of stratified sampling that give precedence to sampling nonzeros. Numerical results demonstrate the advantages of the proposed approach and its scalability to large-scale problems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

Nanostructure-Driven Ion Transport in PCBM-Based Polymer Electrolytes

Nanostructure-Driven Ion Transport in PCBM-Based Polymer ElectrolytesChe-Nan Sun1, Thomas A. Zawodzinski1,2, Fei Ren3, Jong Kahk Keum1 and Jihua Chen1, (1)Oak Ridge National Laboratory, (2)The University of Tennessee, (3)Temple University Polyethylene oxide or PEO is an extensively-examined candidate for solid polymer electrolyte materials of lithium ion batteries, and its composite electrolytes has promising ion conductivities.[1-3] Oxide nanoparticles with sizes of 5-10 nm are often introduced into these polymer-based composite electrolytes in order to suppress their room-temperature crystallite formation.1-9 The size, geometry and surface functionality of the added particles were known to largely affect the structure and performance of the blended electrolytes.5,10 In this study, we examined a functionalized-fullerene-based composite electrolytes, providing details in their self-assembled nanostructures, modulus, hardness, as well as temperature-dependent ion-conducting behaviors. To the best of our knowledge, no fullerene-based, lithium conducting, composite electrolyte has been reported previously. Herein we used a bench-mark fullerene derivative, phenyl-C61-butyric acid methyl ester (PCBM) as a model fullerene compound and performed impedance spectroscopy, equivalent circuit modeling, nanoscale elemental mapping (in transmission electron microscope), wide-angle X-ray diffraction, as well as nanoindentation to shed light on a 6-fold enhancement in low temperature (less than 50oC) ion conductivity of PEO - lithium bis(trifluoromethanesulfonyl) imide (LiTFSI)-PCBM electrolytes, along with the underlying changes in nanomorphology , mechanical properties, and crystal structures. Based on a previous density functional theory (DFT) calculation, 11 the interaction energies Ei among PEO polymers is estimated to be 2.58 kcal mol-1 per monomer, the Ei between PCBM and PEO is 3.50 kcal mol-1 per monomer (PCBM is taken as 1 repeat unit), and the Ei among PCBMs themselves is 6.01 kcal mol-1 per monomer. This explains that at very low PCBM weight percentage, without sufficient PCBM-PCBM contacts, it is more energetically favorable for fullerenes to disperse into PEO matrix. However, with higher PCBM concentration, the fullerenes will efficiently pack with each other into domains with gradually increased dimensions. Quantification of PCBM domains is performed by line scan analysis of energy filtered TEM (EFTEM) images. Upon the addition of PCBM, the average domain sizes gradually increase from 3.4±1 nm ( 0% PCBM), to 4.6±1 nm (10% PCBM) and 4.9±2 nm (20% PCBM), and finally to 7.5±5 nm (40% PCBM ). (A precise determination of PCBM domain dimension is not possible when the domain size is less than 3 nm, due to the lack of EFTEM contrast in these samples). We attribute the observed ion conductivity improvement to those nanomorphological variation in PCBM-PEO-LiTFSi systems.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2019

Volume Imaging & Tracking Radar Open Research Topics

The Volume Imaging & Tracking Radar (VITR) is a multistatic broadband system designed to track multiple centimeter sized objects whose velocities exceed 1 km/s. The VITR characteristics are: Multistatic, multiple transmitters & receivers; Spatially diverse & aperiodic: The transmitting and receiving antennas may be arbitrarily located; Pulsed, broad band (6-13 GHz); Time-domain; One pulse in the air at a time; No carrier; Returns digitized, processed & analyzed at RF frequencies. The data products are: Three dimensional object of interest (OOI) tracks; Multistatic Doppler velocity estimates of the OOIs; Evolution of radar cross-section (RCS) as a function of time along the track; Volume movies (three spatial dimensions and time) of the OOIs; Bistatic inverse synthetic aperture radar (ISAR) processing.

42 ENGINEERING↗
DOE OSTI2021

H 2 Production Pathways Cost Analysis (2016 - 2021) (Final Report)

This final report documents cost analysis conducted for the Department of Energy over a five year period (2016 to 2021) pertaining to hydrogen production and delivery system components, focusing on the key remaining challenges of the technology pathways within the Hydrogen Production and Delivery sub-program portfolio. A particular focus was placed on electrolysis for the generation of hydrogen. The effort primarily used the H2A discounted cash flow computational model as a tool to project hydrogen cost ($/kgH 2 ) and determine status improvements resulting from technology advancements. The effort also considered cost as a function of production volume, employed error bars to illustrate uncertainties in the cost estimates, and utilized sensitivity analyses to show the potential for cost reductions. The project examined a range of hydrogen production and delivery related systems. These included WireTough wire-wrapped pressure vessels for hydrogen storage, proton exchange membrane (PEM) electrolysis, solid oxide electrolysis (SOE), anion exchange membrane (AEM) electrolysis, photoelectrochemical (PEC) electrolysis, solar thermochemical hydrogen (STCH) production, the cost of energy transmission, and a study on the necessary price of hydrogen to produce competitively-priced electricity via fuel cell conversion.

08 HYDROGEN↗
DOE OSTI2024

pvplr-python: Python package implementation of PVplr for Performance Loss Rate (PLR) analysis

Due to software fragmentation, PV system modeling teams can be limited to language specific packages, preventing cross-sectional analysis of different modeling techniques and workflows. To this end, PVplr, a popular PV performance modeling R software package, has been ported to the Python programming language. To verify and test the robustness of the port, NSRDB data has been used to simulated PV installations at native resolution (~2 million Sites), with a variety of degradation rates, degradation patterns, and modules. Performance Ratios were calculated using the ported functions from pvplr-python and compared against Rdtools YoY values. Due to the complicated nature of degradation, a new metric has been proposed to quantify the performance loss of a system. The cumulative production loss, is the total amount of energy lost due to the degrading performance of the system. Cumulative production loss alleviates the problems with fitting linear functions to non-linear degradation. Cumulative Production loss was shown to better estimate the total lost revenue for non-linear degradation patterns. $XbX + UTC$ was found to most accurately predict the total lost revenue in simulated systems.

Kumar, Suraj↗
DOE OSTI2019

Exploring Reionization-era Quasars. IV. Discovery of Six New z ≳ 6.5 Quasars with DES, VHS, and unWISE Photometry

This is the fourth paper in a series of publications aiming at discovering quasars at the epoch of reionization. In this paper, we expand our search for z - 7 quasars to the footprint of the Dark Energy Survey (DES) Data Release One (DR1), covering -5000 deg 2 of a new area. We select z - 7 quasar candidates using deep optical, near-infrared (near-IR) and mid-infrared (mid-IR) photometric data from the DES DR1, the VISTA Hemisphere Survey, the VISTA Kilo-degree Infrared Galaxy survey, the UKIRT InfraRed Deep Sky Surveys—Large Area Survey (ULAS), and the unblurred coadds from the Wide-field Infrared Survey Explore (WISE) images (unWISE). The inclusion of DES and unWISE photometry allows the search to reach -1 mag fainter, comparing to our z ≳ 6.5 quasar survey in the northern sky. We report the initial discovery and spectroscopic confirmation of six new luminous quasars at z > 6.4, including an object at z = 7.02, the fourth quasar yet known at z > 7, from a small fraction of candidates observed thus far. Based on the recent measurement of z - 6.7 quasar luminosity function using the quasar sample from our survey in the northern sky, we estimate that there will be ≳55 quasars at z > 6.5 at M 1450 < -24.5 in the full DES footprint.

79 ASTRONOMY AND ASTROPHYSICS↗