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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 OSTI2018

Fast Real-Time Time-Dependent Density Functional Theory Calculations with the Parallel Transport Gauge

Real-time time-dependent density functional theory (RT-TDDFT) is known to be hindered by the very small time step (attosecond or smaller) needed in the numerical simulation, because of the fast oscillation of electron wave functions, which significantly limits its range of applicability for the study of ultrafast dynamics. In this paper, we demonstrate that such oscillation can be considerably reduced by optimizing the gauge choice using the parallel transport formalism. RT-TDDFT calculations can thus be significantly accelerated using a combination of the parallel transport gauge and implicit integrators, and the resulting scheme can be used to accelerate any electronic structure software that uses a Schrödinger representation. Here, using absorption spectrum, ultrashort laser pulse, and Ehrenfest dynamics calculations for example, we show that the new method can utilize a time step that is on the order of 10–100 attoseconds using a planewave basis set. Thanks to the significant increase of the size of the time step, we also demonstrate that the new method is more than 10 times faster, in terms of the wall clock time, when compared to the standard explicit fourth-order Runge–Kutta time integrator for silicon systems ranging from 32 to 1024 atoms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Data from: "Warming and the dependence of limber pine (Pinus flexilis) establishment on summer soil moisture within and above its current elevation range"

This data package contains data that were used for analysis in “Warming and the dependence of limber pine (Pinus flexilis) establishment on summer soil moisture within and above its current elevation range”, by Moyes et al. 2013. All data collection and field research were completed on Niwot Ridge, Colorado, USA.This data package contains nine comma-separated-values (.csv) files, one text (.txt) file, and two zipped seedling folders that were used for leaf area analysis. One zipped folder contains 468 .jpg photographs of seedlings, and the second contains 468 corresponding Image J-processed .jpg images that include silhouette leaf area values. .csv and .txt files can be opened using any compatible simple text-editor software such as TextEdit (Mac) and Notepad (Windows); .csv’s can also be opened using R and Microsoft Excel. Image files can be opened using Preview (Mac) and Photos (Windows). In addition, there are a total of 31 Microsoft Excel files: three .xlsx files, and 28 raw Li-Cor output .xls files. This data user’s guide is available in .pdf format, and can be opened using Adobe Acrobat Reader, or any other compatible file viewing software. Geospatial data showing field site locations are also included in the archive for use and reference. There are two geospatial formats in this archive: ESRI shapefiles (.shp) and keyhole markup-language (.kml) files. Both file types contain bounding box information, with the former being polygons, and the latter containing corner coordinates for each site. ESRI shapefiles can be opened using any geospatial software compatible with the file type (such as ESRI’s ArcGIS suite and QGIS), and .kml files are compatible with Google Earth and Google Maps.--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------Continued changes in climate are projected to alter the geographic distributions of plant species, in part by affecting where individuals can establish from seed. We tested the hypothesis that warming promotes uphill redistribution of subalpine tree populations by reducing cold limitation at high elevation and enhancing drought stress at low elevation. We seeded limber pine (Pinus flexilis) into plots with combinations of infrared heating and water addition treatments, at sites positioned in lower subalpine forest, the treeline ecotone, and alpine tundra. In 2010, first-year seedlings were assessed for physiological performance and survival over the snow-free growing season. Seedlings emerged in midsummer, about 5–8 weeks after snowmelt. Low temperature was not observed to limit seedling photosynthesis or respiration between emergence and October, and thus experimental warming did not appear to reduce cold limitation at high elevation. Instead, gas exchange and water potential from all sites indicated a prevailing effect of summer moisture stress on photosynthesis and carbon balance. Infrared heaters raised soil growing degree days (base 5 °C, p < 0.001) and August–September mean soil temperature (p < 0.001). Despite marked differences in vegetation cover and meteorological conditions across sites, volumetric soil moisture content (θ) at 5–10 cm below 0.16 and 0.08 m^3 m^(−3) consistently corresponded with moderate and severe indications of drought stress in midday stem water potential, stomatal conductance, photosynthesis, and respiration. Seedling survival was greater in watered plots than in heated plots (p = 0.01), and negatively related to soil growing degree days and duration of exposure to θ < 0.08 m^3 m^(−3) in a stepwise linear regression model (p < 0.0001). We concluded that seasonal moisture stress and high soil surface temperature imposed a strong limitation to limber pine seedling establishment across a broad elevation gradient, including at treeline, and that these limitations are likely to be enhanced by further climate warming.--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------Maintenance log:Amended file name error in Data User's Guide May 19 2022

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2014

MCNP6 Monte Carlo Code Optimization [Slides]

The MCNP6.1 Monte Carlo code, released in 2013, offers many features not available in previous versions, but runs 20-30% slower for most problems and 2-5x slower for some problems. The MCNP 2020 initiative was established in mid-2013 to address code performance and other issues, with 3 basic components: (1) Improve MCNP performance, with the specific goal of achieving a 2x performance gain within 2 years; (2) Upgrade the core MCNP software and algorithms in an evolutionary fashion, with the goal of achieving more agile and sustainable code; (3) Prepare for future exascale systems that will include massive parallelism and limited memory per core, with the goal of providing flexible and adaptable coding for possible exascale systems. This talk reviews the initial performance improvements to MCNP6.1 that have been incorporated into the 2014 update, MCNP6.1.1. The performance improvements to date have included both classic code optimizations and algorithm improvements. Testing on a variety of problems has demonstrated that the performance improvements were effective, yielding speedups by factors of 1.2x - 4x compared to MCNP6.1, depending on the type of problem. For criticality problems, MCNP6.1.1 runs 1.5x - 1.7x faster than MCNP6.1. Much more work is planned for improving MCNP6 performance, structure, and algorithms.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2016

Potential application of mono/bi-layer molybdenum disulfide (MoS{sub 2}) sheet as an efficient transparent conducting electrode in silicon heterojunction solar cells

In this paper, we have simulated the structure of n-type MoS{sub 2}/silicon heterojunction solar cell and studied its function under different conditions. The optimization of parameters of the cell's layer has been carried out by using AFORS-HET software. In the present study, MoS{sub 2} has been considered as 3-D in nature instead of the reported 2-D nature. In order to ensure the formation of Schottky junction, electric contact has been made along the c-axis to collect the minority charge carriers. After optimizing the various parameters of n-type single layer MoS{sub 2}, power efficiency of 12.44% has been achieved at the room temperature, which has further decreased to 9.042% as the layer number has increased up to 40. Furthermore, after optimizing the parameters of silicon wafer maximum efficiency of 16.4% has been achieved. Temperature dependence of the cell performance has also been studied and the maximum efficiency has been achieved at 300 K. In the present study, we have demonstrated that n-type ultrathin layer of MoS{sub 2} can be used as an excellent transparent conducting electrode.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

SU-G-TeP2-04: Comprehensive Machine Isocenter Evaluation with Separation of Gantry, Collimator, and Table Variables

Purpose: To develop and demonstrate application of a method that characterizes deviation of linac x-ray beams from the centroid of the volumetric radiation isocenter as a function of gantry, collimator, and table variables. Methods: A set of Winston-Lutz ball-bearing images was used to determine the gantry radiation isocenter as the midrange of deviation values resulting from gantry and collimator rotation. Also determined were displacement of table axis from gantry isocenter and recommended table axis adjustment. The method, previously reported, has been extended to include the effect of collimator walkout by obtaining measurements with 0 and 180 degree collimator rotation for each gantry angle. Twelve images were used to characterize the volumetric isocenter for the full range of available gantry, collimator, and table rotations. Results: Three Varian True Beam, two Elekta Infinity and four Versa HD linacs at five institutions were tested using identical methodology. Varian linacs exhibited substantially less deviation due to head sag than Elekta linacs (0.4 mm vs. 1.2 mm on average). One linac from each manufacturer had additional isocenter deviation of 0.3 to 0.4 mm due to jaw instability with gantry and collimator rotation. For all linacs, the achievable isocenter tolerance was dependent on adjustment of collimator position offset, transverse position steering, and alignment of the table axis with gantry isocenter, facilitated by these test results. The pattern and magnitude of table axis wobble vs. table angle was reproducible and unique to each machine. Conclusion: This new method provides a comprehensive set of isocenter deviation values including all variables. It effectively facilitates minimization of deviation between beam center and target (ball-bearing) position. This method was used to quantify the effect of jaw instability on isocenter deviation and to identify the offending jaw. The test is suitable for incorporation into a routine machine QA program. Software development was performed by Radiological Imaging Technology, Inc.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2019

Umpire: Application-Focused Management and Coordination of Complex Hierarchical Memory

Advanced architectures like Sierra provide a wide range of memory resources that must often be carefully controlled by the user. These resources have varying capacities, access timing rules, and visibility to different compute resources. Applications must intelligently allocate data in these spaces, and depending on the total amount of memory required, applications may also be forced to move data between different parts of the memory hierarchy. Finally, applications using multiple packages must coordinate effectively to ensure that each package can use the memory resources it needs. To address these challenges, we present Umpire, an application-oriented library for managing memory resources. Specifically, Umpire provides support for querying memory resources, provisioning and allocating memory, and memory introspection. It allows computer scientists and computational physicists to efficiently program the memory hierarchies of current and future high-performance computing architectures, without tying their application to specific hardware or software. In this paper, we describe the design and implementation of Umpire and present case studies from the integration of Umpire into applications that are currently running on Sierra.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

The Effect of Aging on the Delamination Fracture Energy of Glass Solar Reflectors

Thin metal and metal oxide films deposited on glass or polymer substrates have been widely applied to manufacture front surfaced solar reflectors such as those used in the concentrated solar power (CSP) systems due to the facts that they are highly transparent, resistant to ultraviolet (UV) light and abrasion, and chemically inert. However, the reliable operation over long periods of outdoor exposure of such solar reflectors depends on the adequate adhesion between each layer to prevent delamination and subsequent failure. We report results from measurements of the delamination fracture energy (DFE) of the weakest interface in both as-deposited and aged reflectors, where the reflector construction consists of a glass/copper/silver/oxide stack. In this study, DFE was measured using a width-tapered beam method and the test results showed that the weakest interface of this solar reflector is the copper-glass interface, with a delamination fracture energy of approximately 4.4 J/m 2 . In order to verify the test results, finite element (FE) simulations were run using the commercial software package ABAQUS 6.14 based on the cohesive zone model (CZM). In the simulations, the DFE derived from the delamination measurement was treated as an input and the delamination forces from the FE simulations were compared to the experimental results. The good agreement between the tested and simulated delamination force indicated that this width-tapered beam method is accurate even for very small DFE, making it appropriate to test the DFE of front surfaced glass solar reflectors. Additionally, in order to study the aging effect on the DFE, accelerated aging tests were conducted using samples with different protective coatings, one group of samples with alumina ( Al 2 O 3 ) protective coating and the other group with titania ( TiO 2 ) protective coating. The DFE after 50 and 100 hours of accelerated aging were measured. The test results showed that the copper-glass interface would still be the weakest interface for all samples after aging, and the DFE for samples with Al 2 O 3 protective coating was unchanged whereas the copper-glass interface was found to undergo statistically significant change after both 50 and 100 hours of aging for samples with TiO 2 protective coating. We found that DFE at the copper/glass interface decreased after 50 hours of aging then increased after 100 hours of aging. The origin of this non-monotonic response of TiO 2 coated reflectors under accelerated aging conditions is unknown.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Sensitivity Analysis of Particle-In-Cell Modeling Parameters in Settling Bed, Bubbling Fluidized Bed and Circulating Fluidized Bed

The objective of the work presented is to perform a preliminary sensitivity analysis of particle-in-cell (PIC) model parameters when applied to settling bed, bubbling fluidized bed, and circulating fluidized bed simulations. These examples correspond to widely different flow conditions commonly seen in chemical engineering applications. Simulations were performed using the PIC method in the open-source software Multiphase Flow with Interphase eXchanges (MFiX) developed by the National Energy Technology Laboratory (NETL). As part of the non-intrusive uncertainty quantification (UQ) analysis, simulation campaigns were generated using Nodeworks. Sampling locations or settings for PIC model parameters were determined using the Latin Hypercube method. Response surfaces were created using radial basis functions (RBF), and Sobol’ indices were estimated to quantify the influence of model parameters on the quantities of interest (QoI). This study marks a first step towards systematically determining optimal ranges for model parameters used in MFiX-PIC. Based on limited experience, it is expected that these values would depend strongly on flow conditions. Given the complexity of the multiphase flow systems under analysis, a non-intrusive UQ based approach is used to identify the most influential parameters in each case. This prior knowledge will help in proposing an effective design of experiments (DoE) and determine optimal parameters through techniques such as deterministic or Bayesian calibration, which will be pursued in the future.

42 ENGINEERING↗
DOE OSTI2020

Trans-Neptunian Objects Found in the First Four Years of the Dark Energy Survey

In this paper, we present a catalog of 316 trans-Neptunian bodies (TNOs) detected from the first four seasons ("Y4" data) of the Dark Energy Survey (DES). The survey covers a contiguous 5000 deg 2 of the southern sky in the grizY optical/NIR filter set, with a typical TNO in this part of the sky being targeted by 25–30 Y4 exposures. This paper focuses on the methods used to detect these objects from the ≈60,000 Y4 exposures, a process made challenging by the absence of the few-hour repeat observations employed by TNO-optimized surveys. Newly developed techniques include: transient/moving object detection by comparison of single-epoch catalogs to catalogs of "stacked" images; quantified astrometric error from atmospheric turbulence; new software for detecting TNO linkages in a temporally sparse transient catalog, and for estimating the rate of spurious linkages; use of faint stars to determine the detection efficiency versus magnitude in all exposures. Final validation of the reality of linked orbits uses a new "sub-threshold confirmation" test, wherein we demand the object be detectable in a stack of the exposures in which the orbit indicates an object should be present, but was not individually detected. This catalog contains all validated TNOs which were detected on ≥6 unique nights in the Y4 data, and is complete to r 23.3 mag with virtually no dependence on orbital properties for bound TNOs at distance 30 au < d < 2500 au. The catalog includes 245 discoveries by DES, 139 not previously published. The final DES TNO catalog is expected to yield >0.3 mag more depth, and arcs of >4 yr for nearly all detections.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2017

Utilizing the SACADA system to collect simulator training data to inform human reliability analyses - 169

Lack of appropriate human performance data for the development of human reliability analysis (HRA) methods has been identified as a key issue contributing to the method-to-method variability among the HRA methods. The United States Nuclear Regulatory Commission (NRC) worked with domain experts to develop the Scenario Authoring, Characterization, and Debriefing Application (SACADA) system to collect nuclear power plants' licensed operator simulator training and examination data to inform HRA. In the past two decades, significant improvements in understanding and modelling human performance in HRA have affected the perspectives of the types of data to be collected for HRA. A significant change is that human performance is strongly dependent on the context of the tasks to be performed. To incorporate this understanding, the SACADA data taxonomy collects the context and actual performance information of the training objective elements (TOEs) in nuclear plant operator simulator training. This provides a framework consistent with HRA to use context to estimate human error probabilities. It is recognized that measuring crew performance is equally important as improving operator training. SACADA is designed to support the nuclear trainers in capturing this important information that is used to identify training weaknesses and drive continuous improvement. This paper discusses the SACADA taxonomy, the SACADA system's functions, and the supporting software design to enable the SACADA system to be practically implemented in the nuclear power plants' operator simulator training program to collect data for tracking operator performance and HRA analysis. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2014

Graves' disease radioiodine-therapy: Choosing target absorbed doses for therapy planning

Purpose: The precise determination of organ mass (m{sub th}) and total number of disintegrations within the thyroid gland (A{sup ~}) are essential for thyroid absorbed-dose calculations for radioiodine therapy. Nevertheless, these parameters may vary according to the method employed for their estimation, thus introducing uncertainty in the estimated thyroid absorbed dose and in any dose–response relationship derived using such estimates. In consideration of these points, thyroid absorbed doses for Graves’ disease (GD) treatment planning were calculated using different approaches to estimating the m{sub th} and the A{sup ~}. Methods: Fifty patients were included in the study. Thyroid{sup 131}I uptake measurements were performed at 2, 6, 24, 48, 96, and 220 h postadministration of a tracer activity in order to estimate the effective half-time (T{sub eff}) of {sup 131}I in the thyroid; the thyroid cumulated activity was then estimated using the T{sub eff} thus determined or, alternatively, calculated by numeric integration of the measured time-activity data. Thyroid mass was estimated by ultrasonography (USG) and scintigraphy (SCTG). Absorbed doses were calculated with the OLINDA/EXM software. The relationships between thyroid absorbed dose and therapy response were evaluated at 3 months and 1 year after therapy. Results: The average ratio (±1 standard deviation) betweenm{sub th} estimated by SCTG and USG was 1.74 (±0.64) and that between A{sup ~} obtained by T{sub eff} and the integration of measured activity in the gland was 1.71 (±0.14). These differences affect the calculated absorbed dose. Overall, therapeutic success, corresponding to induction of durable hypothyroidism or euthyroidism, was achieved in 72% of all patients at 3 months and in 90% at 1 year. A therapeutic success rate of at least 95% was found in the group of patients receiving doses of 200 Gy (p = 0.0483) and 330 Gy (p = 0.0131) when m{sub th} was measured by either USG or SCTG and A{sup ~} was determined by the integration of measured {sup 131}I activity in the thyroid gland and based on T{sub eff}, respectively. No statistically significant relationship was found between therapeutic response and patients’ age, administered {sup 131}I activity (MBq), 24-h thyroid {sup 131}I uptake (%) or T{sub eff} (p ≥ 0.064); nonetheless, a good relationship was found between the therapeutic response and m{sub th} (p ≤ 0.035). Conclusions: According to the results of this study, the most effective thyroid absorbed dose to be targeted in GD therapy should not be based on a fixed dose but rather should be individualized based on the patient'sm{sub th} and A{sup ~}. To achieve a therapeutic success (i.e., durable euthyroidism or hypothyroidism) rate of at least 95%, a thyroid absorbed dose of 200 or 330 Gy is required depending on the methodology used for estimating m{sub th} and A{sup ~}.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2017

Performance Assessment of a New Gamma Spectroscopy Toolkit: Peak Doctor and the Spectral Nondestructive Assay Platform (SNAP) - 17397

High resolution gamma spectroscopy (HRGS) is a widely used technique for non-destructive characterization of nuclear materials, and assay of radioactive waste. The ability to accurately evaluate raw spectral data is an important step in producing high-quality results. A spectral analysis application known as Peak Doctor has been developed under a Cooperative Research and Development Agreement (CRADA) between LANL and Pajarito Scientific Corporation (PSC). The software has undergone several years of testing and validation by the Radioactive Waste Characterization Team of the LANL Waste Management Services Group (WM-SVS). PeakDoctor is designed to work with the Spectral Nondestructive Assay Platform (SNAP{sup TM}) to provide a complete HRGS analysis engine. SNAP{sup TM} performs model specific corrections for attenuation and geometry. These applications are the major components of a new toolkit designed primarily for portable far-field non-destructive assay. Peak Doctor performs a very accurate peak fit analysis with the goal of improving upon the capabilities of existing commercially available routines. It is designed to be user-configurable and can be customized to any given type of detector and any given type of spectrum. Peak Doctor was developed to resolve many of the inherent complexities in gamma ray spectra including overlapping peaks, complex multiplet regions, large step peaks, backscatter regions and Compton edges. Unlike most spectral analysis platforms, Peak Doctor does not rely on the energy calibration and detector resolution parameters that are saved by the operator in the spectrum file. Instead, key parameters are pre-defined for individual detectors. The software fits a continuum using a series of splines between a series of junctions or 'knots'. Fitting techniques are used to join the splines together to create a near-continuous multi-element curve. Optimizing the location of the knots is one of Peak Doctor's most powerful features. The knots are initially configured using a pre-defined list and are removed or added automatically during the fitting process. Knots are also created when new features are identified such as Step Peaks and Compton Edges. The user can also manually specify knots in order to improve the continuum fit. The initial fit is improved on by removing any outlier regions (which are converted to peaks) and the continuum fitting process is repeated. At this stage, an experienced user can work interactively with the fit by manually converting peak regions to continuum or vice versa. The final step is to fit a series of peaks above the continuum based on detector parameters. Single and multiplet peaks are then processed by either the tailing (piecewise) or non-tailing (Gaussian) Levenberg Marquardt non-linear peak fitting routine depending on the user defined selection. Only a rough knowledge of the detector characteristics (energy calibration and resolution) is required for the fitting process to proceed with good accuracy. Any peaks that are missed can be manually added by the user and will also be fitted. Discontinuities in the peak / continuum fit can be rapidly identified by reviewing the 'residuals scale' plot. For waste streams that are well characterized, it is often the case that routinely encountered spectra will have similar peaks and continuum features. For these cases a handy 'One Step' method is available that proceeds in an automated fashion without user interaction. Peak Doctor has been configured with a set of default spectrum types including plutonium / transuranic waste (including Weapons Grade Pu, Heat Source Pu, Am-241, Am-243 and Np-237), depleted or enriched uranium, nuclear power plant / intermediate level waste (with fission and activation products such as Cs-137 and Co-60) as well as Naturally Occurring Radioactive Materials (NORM). The user can easily add new spectrum types for specific waste streams or other types of radiological / special nuclear materials. The output from PeakDoctor (including net peak area, centroid energy and a list of minimum detectable activity levels at pre-defined regions) is used by SNAP{sup TM} to complete the data analysis process. Isotope activities are calculated using configurable template-driven geometry and attenuation correction methods. The software accounts for matrix and container wall effects, collimator / angular corrections, detector efficiency (based on calibration curves) and stand-off distance. SNAP{sup TM} uses published algorithms incorporating a series of decision points during its operation to allow the analyst to provide logical input to guide the software during the analysis of each unique spectrum. The Peak Doctor / SNAP{sup TM} toolkit has been extensively tested and validated under a variety of conditions using 'benchmark' reference spectra. Test scenarios reported include HPGe-based measurements of well characterized uranium and plutonium standards and radioactive sources with a variety of different geometries and matrix materials including surrogate drums and boxes. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2021

iSPECTRON: a simulation interface for linear and nonlinear spectra with ab-initio quantum chemistry software

We introduce iSPECTRON, an open source (under the Educational Community License version 2.0) program that parses data from common quantum chemistry software (NWChem, OpenMolcas, Gaussian, Cobramm, etc.), produces the input files for the simulation of linear and nonlinear spectroscopy of molecules with the Spectron code, and analyzes the spectra with a broad range of tools. Vibronic spectra are expressed in term of the electronic eigenstates, obtained through quantum chemistry computations, and vibrational/bath effects are incorporated in the framework of the displaced harmonic oscillator model, where all required quantities are computed at the Franck-Condon point. The code capabilities are illustrated by simulating linear absorption, transient absorption and two dimensional electronic spectra of the pyrene molecule. Two levels of electronic structure theory, TDDFT (with NWChem) and RASSCF/RASPT2 (with OpenMolcas), are compared where possible. Acknowledgements: F.S., A.N., D.R.N., N.G., S.M, M.G. acknowledge support from the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division under Award Nos. DE-SC0019484, KC-030103172684. The Spectron code was developed with support from the National Science Foundation (Grant CHE- 1953045). This research benefited from computational resources provided by EMSL, a DOE Office of Science User Facility sponsored by the Office of Biological and Environmental Research and located at PNNL. PNNL is operated by Battelle Memorial Institute for the United States Department of Energy under DOE Contract No. DE-AC05-76RL1830.

Segatta, Francesco↗
DOE OSTI2016

Inter-Disciplinary Collaboration in Support of the Post-Standby TREAT Mission

Although analysis methods have advanced significantly in the last two decades, high fidelity multi- physics methods for reactors systems have been under development for only a few years and are not presently mature nor deployed. Furthermore, very few methods provide the ability to simulate rapid transients in three dimensions. Data for validation of advanced time-dependent multi- physics is sparse; at TREAT, historical data were not collected for the purpose of validating three-dimensional methods, let alone multi-physics simulations. Existing data continues to be collected to attempt to simulate the behavior of experiments and calibration transients, but it will be insufficient for the complete validation of analysis methods used for TREAT transient simulations. Hence, a 2018 restart will most likely occur without the direct application of advanced modeling and simulation methods. At present, the current INL modeling and simulation team plans to work with TREAT operations staff in performing reactor simulations with MAMMOTH, in parallel with the software packages currently being used in preparation for core restart (e.g., MCNP5, RELAP5, ABAQUS). The TREAT team has also requested specific measurements to be performed during startup testing, currently scheduled to run from February to August of 2018. These startup measurements will be crucial in validating the new analysis methods in preparation for ultimate application for TREAT operations and experiment design. This document describes the collaboration between modeling and simulation staff and restart, operations, instrumentation and experiment development teams to be able to effectively interact and achieve successful validation work during restart testing.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

SU-F-R-08: Can Normalization of Brain MRI Texture Features Reduce Scanner-Dependent Effects in Unsupervised Machine Learning?

Purpose: To reduce differences in features calculated from MRI brain scans acquired at different field strengths with or without Gadolinium contrast. Methods: Brain scans were processed for 111 epilepsy patients to extract hippocampus and thalamus features. Scans were acquired on 1.5 T scanners with Gadolinium contrast (group A), 1.5T scanners without Gd (group B), and 3.0 T scanners without Gd (group C). A total of 72 features were extracted. Features were extracted from original scans and from scans where the image pixel values were rescaled to the mean of the hippocampi and thalami values. For each data set, cluster analysis was performed on the raw feature set and for feature sets with normalization (conversion to Z scores). Two methods of normalization were used: The first was over all values of a given feature, and the second by normalizing within the patient group membership. The clustering software was configured to produce 3 clusters. Group fractions in each cluster were calculated. Results: For features calculated from both the non-rescaled and rescaled data, cluster membership was identical for both the non-normalized and normalized data sets. Cluster 1 was comprised entirely of Group A data, Cluster 2 contained data from all three groups, and Cluster 3 contained data from only groups 1 and 2. For the categorically normalized data sets there was a more uniform distribution of group data in the three Clusters. A less pronounced effect was seen in the rescaled image data features. Conclusion: Image Rescaling and feature renormalization can have a significant effect on the results of clustering analysis. These effects are also likely to influence the results of supervised machine learning algorithms. It may be possible to partly remove the influence of scanner field strength and the presence of Gadolinium based contrast in feature extraction for radiomics applications.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

Multiaxial Creep-Fatigue and Creep-Ratcheting Failures of Grade 91 and Haynes 230 Alloys Toward Addressing Design Issues of Gen IV Nuclear Power Plants

The proposed research will develop systematic sets of uniaxial and multiaxial experimental data at a very high temperature (850-950°C) for Alloy 617. The loading histories to be prescribed in the experiments will induce creep-fatigue and creep-ratcheting failure mechanisms. These experimental responses will be scrutinized in order to quantify the influences of temperature and creep on fatigue and ratcheting failures. A unified constitutive model (UCM) will be developed and validated against these experimental responses. The improved UCM will be incorporated into the widely used finite element commercial software packages ANSYS. The modified ANSYS will be validated so that it can be used for evaluating the very high temperature ASME-NH design-by-analysis methodology for Alloy 617 and thereby addressing the ASME-NH design code issues.

36 MATERIALS SCIENCE↗
DOE OSTI2016

A surface ice module for wind turbine dynamic response simulation using FAST

It is a fact that developing offshore wind energy has become more and more serious worldwide in recent years. Many of the promising offshore wind farm locations are in cold regions that may have ice cover during wintertime. The challenge of possible ice loads on offshore wind turbines raises the demand of modeling capacity of dynamic wind turbine response under the joint action of ice, wind, wave, and current. The simulation software FAST is an open source computer-aided engineering (CAE) package maintained by the National Renewable Energy Laboratory. In this paper, a new module of FAST for assessing the dynamic response of offshore wind turbines subjected to ice forcing is presented. In the ice module, several models are presented which involve both prescribed forcing and coupled response. For conditions in which the ice forcing is essentially decoupled from the structural response, ice forces are established from existing models for brittle and ductile ice failure. For conditions in which the ice failure and the structural response are coupled, such as lock-in conditions, a rate-dependent ice model is described, which is developed in conjunction with a new modularization framework for FAST. In this paper, analytical ice mechanics models are presented that incorporate ice floe forcing, deformation, and failure. For lower speeds, forces slowly build until the ice strength is reached and ice fails resulting in a quasi-static condition. For intermediate speeds, the ice failure can be coupled with the structural response and resulting in coinciding periods of the ice failure and the structural response. A third regime occurs at high speeds of encounter in which brittle fracturing of the ice feature occurs in a random pattern, which results in a random vibration excitation of the structure. An example wind turbine response is simulated under ice loading of each of the presented models. This module adds to FAST the capabilities for analyzing the response of wind turbines subjected to forces resulting from ice impact on the turbine support structure. The conditions considered in this module are specifically addressed in the International Organization for Standardization (ISO) standard 19906:2010 for arctic offshore structures design consideration. Special consideration of lock-in vibrations is required due to the detrimental effects of such response with regard to fatigue and foundation/soil response. Finally, the use of FAST for transient, time domain simulation with the new ice module is well suited for such analyses.

17 WIND ENERGY↗