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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 1,099 records · Page 61
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

ComStock Reference Documentation (V.1)

The commercial building sector stock model, or ComStock™, is a highly granular, bottom-up model that uses multiple data sources, statistical sampling methods, and advanced building energy simulations to estimate the annual sub-hourly energy consumption of the commercial building stock across the United States. ComStock asks and answers two questions: how is energy used in the U.S. building stock and what are the impact of energy saving technologies. Specifically, ComStock identifies where energy is being consumed geographically, in what building types and end uses, and at what times of day. Simultaneously, it identifies the impact of efficiency measures: how much energy do efficiency measures save; where, or in what use cases do measures save energy; when, or at what time of day do savings occur; and which building stock segments have the biggest savings potential. This document contains the methodology and assumptions behind ComStock and serves as a guide to its use.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2011

Regge phenomenology of pion photoproduction off the nucleon at forward angles

We present a Regge model for pion photoproduction which is basically free of parameters within the framework of the s-channel helicity amplitude. For completeness we take into account axial mesons a{sub 1}(1260), b{sub 1}(1235) and tensor meson a{sub 2}(1320) in addition to the primary {pi}+{rho} exchanges for charged pion photoproduction, while the axial meson h{sub 1}(1170) exchange is added to the model of {omega}+{rho}{sup 0}+b{sub 1} exchanges for the neutral case. The present model deals for the first time with the a{sub 2} and h{sub 1} Regge poles in the s-channel helicity amplitude. For model independence, we use coupling constants of all exchanged mesons determined from empirical decay widths or from the SU(3) relations together with consistency check with existing estimates that are widely accepted in other reaction processes. Based on these coupling constants the simultaneous description of four photoproduction channels is given. Within the Regge regime, s>>4M{sup 2} and -t<2 GeV{sup 2}, cross sections and spin polarization asymmetries at various photon energies are analyzed and results are obtained in better agreement with experimental data without referring to any fitting procedure. The model confirms dominance of the nucleon Born term in the sharp rise of the charged pion cross section at very forward angles, while dominance of the {omega} exchange with the nonsense wrong signature zero leads to the deep dip in the neutral pion cross section. In contrast to existing models, however, our model for the charged pion case shows quite a different production mechanism due to the crucial role of the tensor meson a{sub 2} exchange in the cross section and spin polarization asymmetries. Also the axial meson b{sub 1} exchange is found to give a sizable contribution to the photon polarization asymmetry. In the neutral case, the role of the b{sub 1} is not significant, but the isoscalar h{sub 1} exchange gives an important contribution to the dip-generating mechanism in the photon polarization, showing the isoscalar nature of the process with the {omega}. These findings demonstrate validity of the present model with the prompt use of the tensor meson a{sub 2} and axial meson h{sub 1} for a wider application.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2015

Modeling moving systems with RELAP5-3D

RELAP5-3D is typically used to model stationary, land-based reactors. However, it can also model reactors in other inertial and accelerating frames of reference. By changing the magnitude of the gravitational vector through user input, RELAP5-3D can model reactors on a space station or the moon. The field equations have also been modified to model reactors in a non-inertial frame, such as occur in land-based reactors during earthquakes or onboard spacecraft. Transient body forces affect fluid flow in thermal-fluid machinery aboard accelerating crafts during rotational and translational accelerations. It is useful to express the equations of fluid motion in the accelerating frame of reference attached to the moving craft. However, careful treatment of the rotational and translational kinematics is required to accurately capture the physics of the fluid motion. Correlations for flow at angles between horizontal and vertical are generated via interpolation where no experimental studies or data exist. The equations for three-dimensional fluid motion in a non-inertial frame of reference are developed. As a result, two different systems for describing rotational motion are presented, user input is discussed, and an example is given.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2019

Development of Concentration Ratios and Transfer Factors for Human and Ecological Probabilistic Performance Assessments - 19781

Human and ecological risk assessments utilize concentration ratios and transfer factors to calculate contaminant concentrations in plant and animal tissues in equilibrium with soil or water (concentration ratios) or based on an animal's contaminant intake from various media (transfer factors). These ratios and factors are used to evaluate human dose via food ingestion pathways and to evaluate ecological dose to an organism. In a probabilistic performance assessment, concentration ratio and transfer factor distributions are developed for every element, and these distributions are applied across the spatial and temporal domain of the assessment. As a result, it is necessary to scale the underlying data distributions by applying the central limit theorem to develop appropriate distributions of the mean for the temporal and spatial scale of the model. Herein we discuss the methodologies for identifying and ranking references, and how to develop statistical distributions of concentration ratios and transfer factors for probabilistic performance assessment models. We also discuss factors that could be pertinent to differences when selecting references and developing distributions for human versus ecological risk assessment scenarios. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2017

Wave propagation speeds and source term influences in single and integral porosity shallow water equations

In urban flood modeling, so-called porosity shallow water equations (PSWEs), which conceptually account for unresolved structures, e.g., buildings, are a promising approach to addressing high CPU times associated with state-of-the-art explicit numerical methods. The PSWE can be formulated with a single porosity term, referred to as the single porosity shallow water model (SP model), which accounts for both the reduced storage in the cell and the reduced conveyance, or with two porosity terms: one accounting for the reduced storage in the cell and another accounting for the reduced conveyance. The latter form is referred to as an integral or anisotropic porosity shallow water model (AP model). The aim of this study was to analyze the differences in wave propagation speeds of the SP model and the AP model and the implications of numerical model results. First, augmented Roe-type solutions were used to assess the influence of the source terms appearing in both models. It is shown that different source terms have different influences on the stability of the models. Second, four computational test cases were presented and the numerical models were compared. It is observed in the eigenvalue-based analysis as well as in the computational test cases that the models converge if the conveyance porosity in the AP model is close to the storage porosity. If the porosity values differ significantly, the AP model yields different wave propagation speeds and numerical fluxes from those of the BP model. In this study, the ratio between the conveyance and storage porosities was determined to be the most significant parameter.

58 GEOSCIENCES↗
DOE OSTI2023

Defect graph neural networks for materials discovery in high-temperature clean-energy applications

We present a graph neural network approach that fully automates the prediction of defect formation enthalpies for any crystallographic site from the ideal crystal structure, without the need to create defected atomic structure models as input. Here we used density functional theory reference data for vacancy defects in oxides, to train a defect graph neural network (dGNN) model that replaces the density functional theory supercell relaxations otherwise required for each symmetrically unique crystal site. Interfaced with thermodynamic calculations of reduction entropies and associated free energies, the dGNN model is applied to the screening of oxides in the Materials Project database, connecting the zero-kelvin defect enthalpies to high-temperature process conditions relevant for solar thermochemical hydrogen production and other energy applications. The dGNN approach is applicable to arbitrary structures with an accuracy limited principally by the amount and diversity of the training data, and it is generalizable to other defect types and advanced graph convolution architectures. In conclusion, it will help to tackle future materials discovery problems in clean energy and beyond.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

Quality Assurance Procedures for ModCat Database Code Files

The Quality Assurance procedures used for the initial phase of the Model Catalog Project were developed to attain two objectives, referred to as “basic functionality” and “visualization.” To ensure the Monte Carlo N-Particle model input files posted into the ModCat database meet those goals, all models considered as candidates for the database are tested, revised, and re-tested.

MCNP↗
DOE OSTI2024

Regulatory Testing of WTP HL W Glasses for Compliance with Delisting Requirements, VSL-03R3780-1, Rev. 1

(Part of the data collected for this work and discussed in this report was subject to data quality and bias issues. All the affected tests have subsequently been repeated, as directed by the Waste Treatment Plant Project, and new statistical analyses have been performed on the revised data set. A subsequently-issued report supercedes this report and describes the revised data, together with the revised composition-property models (Kot et al. 2004). The reader should refer to the new report for discussion of the revised data set and composition-property (TCLP cadmium release) models. None of the data for the spike glasses, designed for Case 1 and Case 2 COPCs testing, were affected by this issue.)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2024

Physics-informed machine learning of the correlation functions in bulk fluids

The Ornstein–Zernike (OZ) equation is the fundamental equation for pair correlation function computations in the modern integral equation theory for liquids. In this work, machine learning models, notably physics-informed neural networks and physics-informed neural operator networks, are explored to solve the OZ equation. The physics-informed machine learning models demonstrate great accuracy and high efficiency in solving the forward and inverse OZ problems of various bulk fluids. The results highlight the significant potential of physics-informed machine learning for applications in thermodynamic state theory.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

Computerized analysis of coronary artery disease: Performance evaluation of segmentation and tracking of coronary arteries in CT angiograms

Purpose: The authors are developing a computer-aided detection system to assist radiologists in analysis of coronary artery disease in coronary CT angiograms (cCTA). This study evaluated the accuracy of the authors’ coronary artery segmentation and tracking method which are the essential steps to define the search space for the detection of atherosclerotic plaques. Methods: The heart region in cCTA is segmented and the vascular structures are enhanced using the authors’ multiscale coronary artery response (MSCAR) method that performed 3D multiscale filtering and analysis of the eigenvalues of Hessian matrices. Starting from seed points at the origins of the left and right coronary arteries, a 3D rolling balloon region growing (RBG) method that adapts to the local vessel size segmented and tracked each of the coronary arteries and identifies the branches along the tracked vessels. The branches are queued and subsequently tracked until the queue is exhausted. With Institutional Review Board approval, 62 cCTA were collected retrospectively from the authors’ patient files. Three experienced cardiothoracic radiologists manually tracked and marked center points of the coronary arteries as reference standard following the 17-segment model that includes clinically significant coronary arteries. Two radiologists visually examined the computer-segmented vessels and marked the mistakenly tracked veins and noisy structures as false positives (FPs). For the 62 cases, the radiologists marked a total of 10191 center points on 865 visible coronary artery segments. Results: The computer-segmented vessels overlapped with 83.6% (8520/10191) of the center points. Relative to the 865 radiologist-marked segments, the sensitivity reached 91.9% (795/865) if a true positive is defined as a computer-segmented vessel that overlapped with at least 10% of the reference center points marked on the segment. When the overlap threshold is increased to 50% and 100%, the sensitivities were 86.2% and 53.4%, respectively. For the 62 test cases, a total of 55 FPs were identified by radiologist in 23 of the cases. Conclusions: The authors’ MSCAR-RBG method achieved high sensitivity for coronary artery segmentation and tracking. Studies are underway to further improve the accuracy for the arterial segments affected by motion artifacts, severe calcified and noncalcified soft plaques, and to reduce the false tracking of the veins and other noisy structures. Methods are also being developed to detect coronary artery disease along the tracked vessels.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2019

TestSNAP

TestSNAP is a stand-alone prototype of the SNAP force kernel used in the LAMMPS molecular dynamics code. It contains synthetic input data (neighbor atom positions) and reference output data (forces on atoms) for several different SNAP models. The prototype performs the force calculation repeatedly, checking the results against the reference data. At the end it reports the grind time [msec/atomstep] and RMS force error [eV/A]. This allows performance experts to quickly test new hardware and software strategies, obtain a realistic performance estimate and verify that the computation was performed correctly. SAND2019-12243 M Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-NA0003525.

Thompson, Aidan↗
DOE OSTI2022

Subseasonal Earth System Prediction with CESM2

Abstract Prediction systems to enable Earth system predictability research on the subseasonal time scale have been developed with the Community Earth System Model, version 2 (CESM2) using two configurations that differ in their atmospheric components. One system uses the Community Atmosphere Model, version 6 (CAM6) with its top near 40 km, referred to as CESM2(CAM6). The other employs the Whole Atmosphere Community Climate Model, version 6 (WACCM6) whose top extends to ∼140 km, and it includes fully interactive tropospheric and stratospheric chemistry [CESM2(WACCM6)]. Both systems are utilized to carry out subseasonal reforecasts for the 1999–2020 period following the Subseasonal Experiment’s (SubX) protocol. Subseasonal prediction skill from both systems is compared to those of the National Oceanic and Atmospheric Administration CFSv2 and European Centre for Medium-Range Weather Forecasts (ECMWF) operational models. CESM2(CAM6) and CESM2(WACCM6) show very similar subseasonal prediction skill of 2-m temperature, precipitation, the Madden–Julian oscillation, and North Atlantic Oscillation to its previous version and to the NOAA CFSv2 model. Overall, skill of CESM2(CAM6) and CESM2(WACCM6) is a little lower than that of the ECMWF system. In addition to typical output provided by subseasonal prediction systems, CESM2 reforecasts provide comprehensive datasets for predictability research of multiple Earth system components, including three-dimensional output for many variables, and output specific to the mesosphere and lower-thermosphere (MLT) region from CESM2(WACCM6). It is shown that sudden stratosphere warming events, and the associated variability in the MLT, can be predicted ∼10 days in advance. Weekly real-time forecasts and reforecasts with CESM2(CAM6) and CESM2(WACCM6) are freely available. Significance Statement We describe here the design and prediction skill of two subseasonal prediction systems based on two configurations of the Community Earth System Model, version 2 (CESM2): CESM2 with the Community Atmosphere Model, version 6 [CESM2(CAM6)] and CESM 2 with Whole Atmosphere Community Climate Model, version 6 [CESM2(WACCM6)] as its atmospheric component. These two systems provide a foundation for community-model based subseasonal prediction research. The CESM2(WACCM6) system provides a novel capability to explore the predictability of the stratosphere, mesosphere, and lower thermosphere. Both CESM2(CAM6) and CESM2(WACCM6) demonstrate subseasonal surface prediction skill comparable to that of the NOAA CFSv2 model, and a little lower than that of the ECMWF forecasting system. CESM2 reforecasts provide a comprehensive dataset for predictability research of multiple aspects of the Earth system, including the whole atmosphere up to 140 km, land, and sea ice. Weekly real-time forecasts, reforecasts, and models are publicly available.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

A Review of Current Machine Learning Methods Used for Cancer Recurrence Modeling and Prediction

Cancer has been characterized as a heterogeneous disease consisting of many different subtypes. The early diagnosis and prognosis of a cancer type has become a necessity in cancer research. A major challenge in cancer management is the classification of patients into appropriate risk groups for better treatment and follow-up. Such risk assessment is critically important in order to optimize the patient’s health and the use of medical resources, as well as to avoid cancer recurrence. This paper focuses on the application of machine learning methods for predicting the likelihood of a recurrence of cancer. It is not meant to be an extensive review of the literature on the subject of machine learning techniques for cancer recurrence modeling. Other recent papers have performed such a review, and I will rely heavily on the results and outcomes from these papers. The electronic databases that were used for this review include PubMed, Google, and Google Scholar. Query terms used include “cancer recurrence modeling”, “cancer recurrence and machine learning”, “cancer recurrence modeling and machine learning”, and “machine learning for cancer recurrence and prediction”. The most recent and most applicable papers to the topic of this review have been included in the references. It also includes a list of modeling and classification methods to predict cancer recurrence.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

A robust three-parameter reference curve for condensed phase materials

Many isothermal equations of state lead to numerical problems under tension conditions due to negative bulk modulus. We summarize the properties of four existing models and devise a continuous non-piecewise reference curve to address this issue. The final functional form contains three fitting parameters that are directly related to the bulk modulus and its pressure derivative at the reference state and at infinite pressures. We also include bounds that guarantee the monotonicity of its pressure derivative in all volume space. To demonstrate the qualitative features of each isotherm, we conduct calibrations against experimental data for cyclotetramethylene tetranitramine, magnesium oxide, gold, and platinum. Furthermore, pressure residuals and root mean square deviations show that the proposed functional form is capable of adequately fitting the data compared to other three-parameter models.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Solar Flare Termination Shock and Synthetic Emission Line Profiles of the Fe xxi 1354.08 Å Line

Solar flares are among the most energetic phenomena that occur in the solar system. In the standard solar flare model, a fast mode shock, often referred to as the flare termination shock (TS), can exist above the loop-top source of hard X-ray emissions. The existence of the TS has been recently related to spectral hardening of a flare’s hard X-ray spectra at energies >300 keV. Observations of the Fe xxi 1354.08 Å line during solar flares by the Interface Region Imaging Spectrograph ( IRIS ) spacecraft have found significant redshifts with >100 km s{sup −1}, which is consistent with a reconnection downflow. The ability to detect such a redshift with IRIS suggests that one may be able to use IRIS observations to identify flare TSs. Using a magnetohydrodynamic simulation to model magnetic reconnection of a solar flare and assuming the existence of a TS in the downflow of the reconnection plasma, we model the synthetic emission of the Fe xxi 1354.08 line in this work. We show that the existence of the TS in the solar flare may manifest itself in the Fe xxi 1354.08 Å line.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Local-Field Effects in Linear Response Properties within a Polarizable Frozen Density Embedding Method

In this work, we present a polarizable frozen density embedding (FDE) method for calculating polarizabilities of coupled subsystems. The method (FDE-pol) combines a FDE method with an explicit polarization model such that the expensive freeze/thaw cycles can be bypassed, and approximate nonadditive kinetic potentials are avoided by enforcing external orthogonality between the subsystems. To describe the polarization of the frozen environment, we introduce a Hirshfeld partition-based density-dependent method for calculating the atomic polarizabilities of atoms in molecules, which alleviates the need to fit the atomic parameters to a specific system of interest or to a larger general set of molecules. Further, we show that the Hirshfeld partition-based method predicts molecular polarizabilities close to the basis set limit, and thus, a single basis set-dependent scaling parameter can be introduced to improve the agreement against the reference polarizability data. To test the model, we characterized the uncoupled and coupled response of small interacting molecular complexes. Here, the coupled response properties include the perturbation of the frozen system due to the external perturbation which is ignored in the uncoupled response. We show that FDE-pol can accurately reproduce both the exact uncoupled polarizability and the coupled polarizabilities of the supermolecular systems. Using damped response theory, we also demonstrate that the coupled frequency-dependent polarizability can be described by including local field effects. The results emphasize the necessity of including local-field effects for describing the response properties of coupled subsystems, as well as the importance of accurate atomic polarizability models.

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

A minimal model of self-sustaining turbulence

In this work, we examine the turbulence maintained in a Restricted Nonlinear (RNL) model of plane Couette flow. This model is a computationally efficient approximation of the second order statistical state dynamics obtained by partitioning the flow into a streamwise averaged mean flow and perturbations about that mean, a closure referred to herein as the RNL{sub ∞} model. The RNL model investigated here employs a single member of the infinite ensemble that comprises the covariance of the RNL{sub ∞} dynamics. The RNL system has previously been shown to support self-sustaining turbulence with a mean flow and structural features that are consistent with direct numerical simulations (DNS). Regardless of the number of streamwise Fourier components used in the simulation, the RNL system’s self-sustaining turbulent state is supported by a small number of streamwise varying modes. Remarkably, further truncation of the RNL system’s support to as few as one streamwise varying mode can suffice to sustain the turbulent state. The close correspondence between RNL simulations and DNS that has been previously demonstrated along with the results presented here suggest that the fundamental mechanisms underlying wall-turbulence can be analyzed using these highly simplified RNL systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Environmental exposure to arsenic and chromium in children is associated with kidney injury molecule-1

Environmental hazards from natural or anthropological sources are widespread, especially in the north-central region of Mexico. Children represent a susceptible population due to their unique routes of exposure and special vulnerabilities. In this study we evaluated the association of exposure to environmental kidney toxicants with kidney injury biomarkers in children living in San Luis Potosi (SLP), Mexico. A cross-sectional study was conducted with 83 children (5–12 years of age) residents of Villa de Reyes, SLP. Exposure to arsenic, cadmium, chromium, fluoride and lead was assessed in urine, blood and drinking water samples. Almost all tap and well water samples had levels of arsenic (81.5%) and fluoride (100%) above the permissible levels recommended by the World Health Organization. Mean urine arsenic (45.6 ppb) and chromium (61.7 ppb) were higher than the biological exposure index, a reference value in occupational settings. Using multivariate adjusted models, we found a dose-dependent association between kidney injury molecule-1 (KIM-1) across chromium exposure tertiles [(T1: reference, T2: 467 pg/mL; T3: 615 pg/mL) (p-trend=0.001)]. Chromium upper tertile was also associated with higher urinary miR-200c (500 copies/μl) and miR-423 (189 copies/μL). Arsenic upper tertile was also associated with higher urinary KIM-1 (372 pg/mL). Other kidney injury/functional biomarkers such as serum creatinine, glomerular filtration rate, albuminuria, neutrophil gelatinase-associated lipocalin and miR-21 did not show any association with arsenic, chromium or any of the other toxicants evaluated. We conclude that KIM-1 might serve as a sensitive biomarker to screen children for kidney damage induced by environmental toxic agents. - Highlights: • Children living in Mexico had exceedingly high arsenic and chromium exposure. • Arsenic and chromium exposure was significantly associated with urinary KIM-1. • KIM-1 might serve as a sensitive biomarker to evaluate kidney injury in children.

54 ENVIRONMENTAL SCIENCES↗