Search NASA⌕ Search

SEARCH · Search NASA

Results for “Reference Model 3”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,225 records · Page 68
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Broadening of Cloud Droplet Spectra through Eddy Hopping: Turbulent Adiabatic Parcel Simulations

Abstract This paper investigates spectral broadening of droplet size distributions through a mechanism referred to as the eddy hopping. The key idea, suggested a quarter century ago, is that droplets arriving at a given location within a turbulent cloud follow different trajectories and thus experience different growth histories and that this leads to a significant spectral broadening. In this study, the adiabatic parcel model with superdroplets is used to contrast droplet growth with and without turbulence. Turbulence inside the parcel is described by two parameters: (i) the dissipation rate of the turbulent kinetic energy ε and (ii) the linear extent of the parcel L. As expected, an adiabatic parcel without turbulence produces extremely narrow droplet spectra. In the turbulent parcel, a stochastic scheme is used to account for vertical velocity fluctuations that lead to local supersaturation fluctuations for each superdroplet. These fluctuations mimic the impact of droplets hopping turbulent eddies in a natural cloud. For L smaller than a few meters, noticeable spectral broadening is possible only for strong turbulence—say, ε > 100 cm2 s−3. For L typical for grid lengths of large-eddy simulation (LES) models (say, L between 10 and 100 m), the impact is significant even with relatively modest turbulence intensities. The impact increases with both L and ε. The representation of eddy hopping developed in this paper can be included in a straightforward way in the subgrid-scale scheme of a Lagrangian LES cloud model and may lead to a significant acceleration of simulated rain development through collision–coalescence.

Grabowski, Wojciech W.↗
DOE OSTI2020

Groundwater and Intruder Radionuclide Screening

Solid Waste Management (SWM) operates the E-Area Low-Level Waste Facility (ELLWF) where low level on-site and off-site solid waste streams are buried. The facility has been in operation since late 1994 and is currently projected to remain in operation until 2065. This facility can accommodate a broad range of waste forms resulting from the six different types of disposal unit options (i.e., varying degrees of engineered barriers → trenches to concrete vaults). This facility is currently operating under a Performance Assessment (PA) issued back in 2008, along with several subsequent supporting Special Analyses (SA). The Savannah River National Laboratory (SRNL) developed the prior PAs and SAs and has been tasked to update the facility’s PA. For operating the E-Area facility, a Waste Inventory Tracking System (e.g., WITS) is actively employed by waste generators where every radionuclide entering the facility (to be buried in one of its many disposal units) must be either directly or indirectly accounted for. Since there is a large number of radionuclides in existence (>3,000), the International Commission on Radiological Protection (ICRP-107) has provided guidance on the subset of radionuclides requiring further assessment in landfills such as the E-Area LLWF. The ICRP-107 publication provides critical radiological information on 1,252 radionuclides of 97 elements. This database is the critical starting point for developing a consistent inventory limit system. The explicit measurement and tracking of all radionuclides are not necessary when process knowledge, burial history, and radiological aspects are factored into conservative groundwater and intruder screening processes. Across the DOE complex these screening processes have been historically performed using the methodology suggested by the National Council on Radiation Protection and Measurements (NCRP) as presented in their original report (NCRP 1984) and then refined in a later report (NCRP 1996). In the recommended screening models employed within this report the traditional NCRP models are updated to better handle progeny and better reflect the known characteristics of E-Area. This improved screening process is referred to as the “NCRP-like” method. Various upgrades to the traditional NCRP methodology have been used by others (e.g., NRC funded effort by Kennedy and Strenge 1992). The more detailed models by Kennedy and Strenge (1992) were considered in this effort and are compared to the results from the more traditional NCRP-like models. The groundwater and inadvertent intruder screening analyses presented in this report start with this 1,252 radionuclide list and reduces it down to more manageable lists that are applicable to the various disposal unit types contained within E-Area. In order to reduce this starting list, some level of exposure risk must be considered acceptable. Historically, a dose (or concentration level) has been compared with a screening criterion set to 1% of a performance measure (e.g., a beta-gamma dose not to exceed the 4 mrem/yr beta-gamma performance measure x 0.01 = 0.04 mrem/yr). Thus, if a radionuclide produced a bounding or screening-level dose (or concentrations) less than the screening criterion, it could be safely removed from further consideration. Several tiers of screening and bounding level analyses have been considered in this report.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2026

Public Reference Data for Megawatt-Scale Hydrogen Electrolysis - NLR Historical Solar PV

The U.S. Department of Energy and National Laboratory of the Rockies (NLR) demonstrate hydrogen electrolysis from variable sources, hydrogen compression and storage, and hydrogen fuel cell power production using megawatt-scale equipment at NLR’s Flatirons Campus as part of the Advanced Research on Integrated Energy Systems (ARIES) research platform. This dataset represents part of that effort and is intended for academic, national laboratory, industrial, and other stakeholders to plan, design, and validate models of megawatt-scale hydrogen technologies and diverse energy infrastructure nationwide. These data provide a baseline for how existing hydrogen electrolysis technologies perform when coupled with various energy technologies. Future datasets will demonstrate how existing hydrogen fuel cell technologies can provide controllable, dispatchable, and variable power output for artificial intelligence data centers and other variable loads. This dataset entry describes the behavior of a 1.25-MW proton exchange membrane MC250 electrolyzer system, manufactured by Nel Hydrogen , [1] when fed historical data generated by the 430-kW, fixed-axis solar photovoltaic (PV) array located at NLR’s Flatirons Campus. (While the electrolyzer balance of plant supports up to 2.5 MW of electrolysis, NLR only has a single 1.25-MW electrolysis stack.) Solar PV power output data for the 2020 calendar year were categorized on a daily basis by total energy generation and standard deviation. Each day was then ranked by these metrics, and the 25th, 50th, and 100th percentiles were selected. The 75th percentile day did not exhibit sufficient variability to make for a valuable experiment. A similar process was used for the related historical wind dataset . [2] The historical days in 2020 that represented these percentiles are Dec. 19, March 29, and May 4, respectively. The entire solar day’s power profile was then fed through the MC250 electrolyzer. Due to its length, the 100th percentile day experiment was split into two parts, and the final 3 hours of the solar day were not captured. These final 3 hours contained no spikes or dips of interest and simply represented a slow decay of input solar power. Also, a single timestamp (13:13:47 on Jan. 14, 2026) was lost in the hydrogen system supervisory control and data acquisition. Finally, during the 25th percentile experiment (solar day Dec. 19, 2020) data recording was lost from 11:00:13 to 11:14:45. The roughly 15 minutes of the solar profile were rerun at the end of the experiment and spliced into this time slot during post-processing. The electrolysis system controls hydrogen production by varying direct current applied to the stack, from a maximum of 3,000 A to a minimum safe operation of 300 A, or 10%. Because the current–voltage characteristic changes as the stack ages and efficiency degrades, the actual minimum safe operating power changes over time. The historical solar profiles were translated from power (kilowatts) to current (amperes) using a curve fit with calibration data and sent to the electrolyzer power supply at 1-Hz frequency. For more details on the statistical analysis process, see the slide deck “Public Reference Data for Megawatt-Scale Hydrogen Electrolysis: NLR Historical Solar PV Analysis and Profile Generation” accessible with this data entry. These datasets report relevant hydrogen balance-of-plant and system data, all captured at 1 Hz, including hydrogen mass production measured with an Emerson Coriolis flow meter. Each .zip file represents a single solar PV electrolysis experiment and is formatted as: {technology}_{percentile}_{scaling factor} For instance, “solarPV-430kW_25_2x.zip” reports the experiment using the 25th percentile solar data from the historical 2020 solar PV dataset, scaled to 200%. Scaling factors were applied to the generated solar PV power output files to more closely match the 1.25-MW capacity of the electrolyzer. Each .zip folder contains the following files: A .csv file containing raw data. An .xlsx file explaining all the fields in the raw data. A .png plot showing the time series of hydrogen production, electrolysis power consumption, and solar power input. A PDF file detailing the historical solar data statistical analysis used to generate the solar profile. An experiment labeled “characterization_200.zip” demonstrates the MC250 electrolyzer steady-state response with 30-minute load steps for a total duration of 5 hours. Finally, a .csv file is provided with all experiments combined into one dataset labeled "combined_solarPV_experiments.csv". [1] nelhydrogen.com/product/mc-series-electrolyser . [2] data.nlr.gov/submissions/316 .

08 HYDROGEN↗
DOE OSTI2024

Large language model evaluation for high–performance computing software development

We apply AI-assisted large language model (LLM) capabilities of GPT-3 targeting high-performance computing (HPC) kernels for (i) code generation, and (ii) auto-parallelization of serial code in C ++, Fortran, Python and Julia. Our scope includes the following fundamental numerical kernels: AXPY, GEMV, GEMM, SpMV, Jacobi Stencil, and CG, and language/programming models: (1) C++ (e.g., OpenMP [including offload], OpenACC, Kokkos, SyCL, CUDA, and HIP), (2) Fortran (e.g., OpenMP [including offload] and OpenACC), (3) Python (e.g., numpy, Numba, cuPy, and pyCUDA), and (4) Julia (e.g., Threads, CUDA.jl, AMDGPU.jl, and KernelAbstractions.jl). Kernel implementations are generated using GitHub Copilot capabilities powered by the GPT-based OpenAI Codex available in Visual Studio Code given simple + + prompt variants. To quantify and compare the generated results, we propose a proficiency metric around the initial 10 suggestions given for each prompt. For auto-parallelization, we use ChatGPT interactively giving simple prompts as in a dialogue with another human including simple “prompt engineering” follow ups. Results suggest that correct outputs for C++ correlate with the adoption and maturity of programming models. For example, OpenMP and CUDA score really high, whereas HIP is still lacking. We found that prompts from either a targeted language such as Fortran or the more general-purpose Python can benefit from adding language keywords, while Julia prompts perform acceptably well for its Threads and CUDA.jl programming models. Finally, we expect to provide an initial quantifiable point of reference for code generation in each programming model using a state-of-the-art LLM. Overall, understanding the convergence of LLMs, AI, and HPC is crucial due to its rapidly evolving nature and how it is redefining human-computer interactions.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Reconstruction and identification of boosted di-τ systems in a search for Higgs boson pairs using 13 TeV proton-proton collision data in ATLAS

In this paper, a new technique for reconstructing and identifying hadronically decaying τ+τ- pairs with a large Lorentz boost, referred to as the di-τ tagger, is developed and used for the first time in the ATLAS experiment at the Large Hadron Collider. A benchmark di-τ tagging selection is employed in the search for resonant Higgs boson pair production, where one Higgs boson decays into a boosted $b\overline b$ pair and the other into a boosted τ+τ- pair, with two hadronically decaying τ-leptons in the final state. Using 139 fb -1 of proton-proton collision data recorded at a centre-of-mass energy of 13 TeV, the efficiency of the di-τ tagger is determined and the background with quark- or gluon-initiated jets misidentified as di-τ objects is estimated. The search for a heavy, narrow, scalar resonance produced via gluon-gluon fusion and decaying into two Higgs bosons is carried out in the mass range 1–3 TeV using the same dataset. No deviations from the Standard Model predictions are observed, and 95% confidence-level exclusion limits are set on this model.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2015

Bias Estimates Used in Lieu of Validation of Fission Products and Minor Actinides in MCNP K eff Calculations for PWR Burnup Credit Casks

The U.S. Nuclear Regulatory Commission (NRC) Division of Spent Fuel Storage and Transportation recently issued Interim Staff Guidance (ISG) 8, Revision 3. This ISG provides guidance for burnup credit (BUC) analyses supporting transport and storage of PWR pressurized water reactor (PWR) fuel in casks. Revision 3 includes guidance for addressing validation of criticality (k eff ) calculations crediting the presence of a limited set of fission products and minor actinides (FP&MA). Based on previous work documented in NUREG/CR-7109, recommendation 4 of ISG-8, Rev. 3, includes a recommendation to use 1.5 or 3% of the FP&MA worth to conservatively cover the bias due to the specified FP&MAs. This bias is supplementary to the bias and bias uncertainty resulting from validation of k eff calculations for the major actinides in SNF and does not address extension to actinides and fission products beyond those identified herein. The work described in this report involves comparison of FP&MA worths calculated using SCALE and MCNP with ENDF/B-V, -VI, and -VII based nuclear data and supports use of the 1.5% FP&MA worth bias when either SCALE or MCNP codes are used for criticality calculations, provided the other conditions of the recommendation 4 are met. The method used in this report may also be applied to demonstrate the applicability of the 1.5% FP&MA worth bias to other codes using ENDF/B V, VI or VII based nuclear data. The method involves use of the applicant s computational method to generate FP&MA worths for a reference SNF cask model using specified spent fuel compositions. The applicant s FP&MA worths are then compared to reference values provided in this report. The applicants FP&MA worths should not exceed the reference results by more than 1.5% of the reference FP&MA worths.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS2002

Lobed Mixer Design for Noise Suppression Acoustic and Aerodynamic Test Data Analysis

A comprehensive database for the acoustic and aerodynamic characteristics of several model-scale lobe mixers of bypass ratio 5 to 6 has been created for mixed jet speeds up to 1080 ft/s at typical take-off (TO) conditions of small-to-medium turbofan engines. The flight effect was simulated for Mach numbers up to 0.3. The static thrust performance and plume data were also obtained at typical TO and cruise conditions. The tests were done at NASA Lewis anechoic dome and ASK's FluiDyne Laboratories. The effect of several lobe mixer and nozzle parameters, such as, lobe scalloping, lobe count, lobe penetration and nozzle length was examined in terms of flyover noise at constant altitude. Sound in the nozzle reference frame was analyzed to understand the source characteristics. Several new concepts, mechanisms and methods are reported for such lobed mixers, such as, "boomerang" scallops, "tongue" mixer, detection of "excess" internal noise sources, and extrapolation of flyover noise data from one flight speed to different flight speeds. Noise reduction of as much as 3 EPNdB was found with a deeply scalloped mixer compared to annular nozzle at net thrust levels of 9500 lb for a 29 in. diameter nozzle after optimizing the nozzle length.

Mengle, Vinod G.↗
NASA NTRS2012

NASA's Next Generation Space Geodesy Program

Requirements for the ITRF have increased dramatically since the 1980s. The most stringent requirement comes from critical sea level monitoring programs: a global accuracy of 1.0 mm, and 0.1mm/yr stability, a factor of 10 to 20 beyond current capability. Other requirements for the ITRF coming from ice mass change, ground motion, and mass transport studies are similar. Current and future satellite missions will have ever-increasing measurement capability and will lead to increasingly sophisticated models of these and other changes in the Earth system. Ground space geodesy networks with enhanced measurement capability will be essential to meeting the ITRF requirements and properly interpreting the satellite data. These networks must be globally distributed and built for longevity, to provide the robust data necessary to generate improved models for proper interpretation of the observed geophysical signals. NASA has embarked on a Space Geodesy Program with a long-range goal to build, deploy and operate a next generation NASA Space Geodetic Network (SGN). The plan is to build integrated, multi-technique next-generation space geodetic observing systems as the core contribution to a global network designed to produce the higher quality data required to maintain the Terrestrial Reference Frame and provide information essential for fully realizing the measurement potential of the current and coming generation of Earth Observing spacecraft. Phase 1 of this project has been funded to (1) Establish and demonstrate a next-generation prototype integrated Space Geodetic Station at Goddard's Geophysical and Astronomical Observatory (GGAO), including next-generation SLR and VLBI systems along with modern GNSS and DORIS; (2) Complete ongoing Network Design Studies that describe the appropriate number and distribution of next-generation Space Geodetic Stations for an improved global network; (3) Upgrade analysis capability to handle the next-generation data; (4) Implement a modern survey system to measure inter-technique vectors for co-location; and (5) Develop an Implementation Plan to build, deploy and operate a next-generation integrated NASA SGN that will serve as NASA's contribution to the international global geodetic network. An envisioned Phase 2 (which is not currently funded) would include the replication of up to ten such stations to be deployed either as integrated units or as a complement to already in-place components provided by other organizations. This talk will give an update on the activities underway and the plans for completion.

Merkowitz, S. M.↗
NASA NTRS2012

NASA's Next Generation Space Geodesy Program

Requirements for the ITRF have increased dramatically since the 1980s. The most stringent requirement comes from critical sea level monitoring programs: a global accuracy of 1.0 mm, and 0.1mm/yr stability, a factor of 10 to 20 beyond current capability. Other requirements for the ITRF coming from ice mass change, ground motion, and mass transport studies are similar. Current and future satellite missions will have ever-increasing measurement capability and will lead to increasingly sophisticated models of these and other changes in the Earth system. Ground space geodesy networks with enhanced measurement capability will be essential to meeting the ITRF requirements and properly interpreting the satellite data. These networks must be globally distributed and built for longevity, to provide the robust data necessary to generate improved models for proper interpretation of the observed geophysical signals. NASA has embarked on a Space Geodesy Program with a long-range goal to build, deploy and operate a next generation NASA Space Geodetic Network (SGN). The plan is to build integrated, multi-technique next-generation space geodetic observing systems as the core contribution to a global network designed to produce the higher quality data required to maintain the Terrestrial Reference Frame and provide information essential for fully realizing the measurement potential of the current and coming generation of Earth Observing spacecraft. Phase 1 of this project has been funded to (1) Establish and demonstrate a next-generation prototype integrated Space Geodetic Station at Goddard s Geophysical and Astronomical Observatory (GGAO), including next-generation SLR and VLBI systems along with modern GNSS and DORIS; (2) Complete ongoing Network Design Studies that describe the appropriate number and distribution of next-generation Space Geodetic Stations for an improved global network; (3) Upgrade analysis capability to handle the next-generation data; (4) Implement a modern survey system to measure inter-technique vectors for co-location; and (5) Develop an Implementation Plan to build, deploy and operate a next-generation integrated NASA SGN that will serve as NASA s contribution to the international global geodetic network. An envisioned Phase 2 (which is not currently funded) would include the replication of up to ten such stations to be deployed either as integrated units or as a complement to already in-place components provided by other organizations. This talk will give an update on the activities underway and the plans for completion.

Pearlman, M. R.↗
DOE OSTI2014

Restoration of the Potosi Dynamic Model 2010

In topical Report DOE/FE0002068-1 [2] technical performance evaluations on the Cambrian Potosi Formation were performed through reservoir modeling. The data included formation tops from mud logs, well logs from the VW1 and the CCS1 wells, structural and stratigraphic formation from three dimensional (3D) seismic data, and field data from several waste water injection wells for Potosi Formation. Intention was for two million tons per annum (MTPA) of CO2 to be injected for 20 years. In this Task the 2010 Potosi heterogeneous model (referred to as the "Potosi Dynamic Model 2010" in this report) was re-run using a new injection scenario; 3.2 MTPA for 30 years. The extent of the Potosi Dynamic Model 2010, however, appeared too small for the new injection target. It was not sufficiently large enough to accommodate the evolution of the plume. Also, it might have overestimated the injection capacity by enhancing too much the pressure relief due to the relatively close proximity between the injector and the infinite acting boundaries. The new model, Potosi Dynamic Model 2013a, was built by extending the Potosi Dynamic Model 2010 grid to 30 miles x 30 miles (48 km by 48 km), while preserving all property modeling workflows and layering. This model was retained as the base case. Potosi Dynamic Model 2013.a gives an average CO2 injection rate of 1.4 MTPA and cumulative injection of 43 Mt in 30 years, which corresponds to 45% of the injection target. This implies that according to this preliminary model, a minimum of three (3) wells could be required to achieve the injection target. The injectivity evaluation of the Potosi formation will be revisited in topical Report 15 during which more data will be integrated in the modeling exercise. A vertical flow performance evaluation could be considered for the succeeding task to determine the appropriate tubing size, the required injection tubing head pressure (THP) and to investigate whether the corresponding well injection rate falls within the tubing erosional velocity limit. After 30 years, the plume extends 15 miles (24 km) in E-W and 14 miles (22 km) in N-S directions. After injection is completed, the plume continues to migrate laterally, mainly driven by the remaining pressure gradient. After 100 years post-injection, the plume extends 17 miles (27 km) in E-W and 15 miles (24 km) in N-S directions. The increase of reservoir pressure at the end of injection is approximately 370 psia around the injector and gradually decreases away from the well. The reservoir pressure increase is less than 30 psia beyond 14 miles (22 km) away from injector. The initial reservoir pressure is restored after approximately 20 years post-injection. This result, however, is associated with uncertainties on the boundary conditions, and a sensitivity analysis could be considered for the succeeding tasks. It is important to remember that the respective plume extent and areal pressure increase corresponds to an injection of 43 Mt CO2. Should the targeted cumulative injection of 96 Mt be achieved; a much larger plume extent and areal pressure increase could be expected. Re-evaluating the permeability modeling, vugs and heterogeneity distributions, and relative permeability input could be considered for the succeeding Potosi formation evaluations. A simulation using several injectors could also be considered to determine the required number of wells to achieve the injection target while taking into account the pressure interference.

Adushita, Yasmin↗
DOE OSTI2015

General order parameter based correlation analysis of protein backbone motions between experimental NMR relaxation measurements and molecular dynamics simulations

Internal backbone dynamic motions are essential for different protein functions and occur on a wide range of time scales, from femtoseconds to seconds. Molecular dynamic (MD) simulations and nuclear magnetic resonance (NMR) spin relaxation measurements are valuable tools to gain access to fast (nanosecond) internal motions. However, there exist few reports on correlation analysis between MD and NMR relaxation data. Here, backbone relaxation measurements of {sup 15}N-labeled SH3 (Src homology 3) domain proteins in aqueous buffer were used to generate general order parameters (S{sup 2}) using a model-free approach. Simultaneously, 80 ns MD simulations of SH3 domain proteins in a defined hydrated box at neutral pH were conducted and the general order parameters (S{sup 2}) were derived from the MD trajectory. Correlation analysis using the Gromos force field indicated that S{sup 2} values from NMR relaxation measurements and MD simulations were significantly different. MD simulations were performed on models with different charge states for three histidine residues, and with different water models, which were SPC (simple point charge) water model and SPC/E (extended simple point charge) water model. S{sup 2} parameters from MD simulations with charges for all three histidines and with the SPC/E water model correlated well with S{sup 2} calculated from the experimental NMR relaxation measurements, in a site-specific manner. - Highlights: • Correlation analysis between NMR relaxation measurements and MD simulations. • General order parameter (S{sup 2}) as common reference between the two methods. • Different protein dynamics with different Histidine charge states in neutral pH. • Different protein dynamics with different water models.

60 APPLIED LIFE SCIENCES↗
NASA NTRS2020

Prediction Skill of the 2012 U.S. Great Plains Flash Drought in Subseasonal Experiment (SubX) Models

Flash droughts refer to droughts that develop much more rapidly than normal (i.e., on the order of weeks to a few months). Such droughts can have devastating impacts on agriculture, water resources, and ecosystems. The ability to predict flash droughts in advance would greatly enhance our preparation for them and potentially mitigate their impacts. We investigated the prediction skill of U.S. flash droughts at subseasonal lead times in global forecast systems participating in the Subseasonal Experiment (SubX) project. An additional comprehensive set of hindcasts with NASA?s GEOSv2.1, a model with relatively high prediction skill, was performed to investigate the separate contributions of atmospheric and land initial conditions to flash drought prediction skill. Here we focus on results for the 2012 Great Plains flash drought, noting that the findings based on this event are generally applicable to other U.S. flash droughts. The prediction skill of the SubX models is quite variable. While the skill is limited to less than 2 weeks in most models, it is considerably higher (3-4 weeks or more) for certain models and initialization dates. The enhanced prediction skill is found to originate from two robust sources: 1) accurate soil moisture initialization, and 2) the satisfactory representation of quasi-stationary cross-North Pacific Rossby wave trains that lead to the rapid intensification of flash droughts. Our results corroborate earlier findings that accurate soil moisture initialization is important for skillful subseasonal forecasts and highlight the need for additional research on the sources and predictability of drought-inducing quasi-stationary Rossby waves.

DeAngelis, Anthony M.↗
DOE OSTI2017

Flexible Spatial Partitions in MPACT Through Module-Based Data Passing

As part of the Consortium for Advanced Simulation of Light Water Reactors (CASL), the Virtual Environment for Reactor Applications (VERA) is being developed to provide high-fidelity multiphysics simulations of nuclear reactor cores. The MPACT code being developed collaboratively by Oak Ridge National Laboratory and the University of Michigan is the primary deterministic neutron transport solver available within VERA. MPACT employs the 2D/1D method to solve 3D problems using 2D method of characteristics (MOC) radial transport solvers with 1D nodal expansion method-based P3 (NEM-P3) axial transport solvers, which are coupled using axial and radial transverse leakages. A 3D coarse mesh finite difference (CMFD) solver is used to provide accelerated convergence and stability. Quarter-core problems in MPACT are typically run on moderately sized clusters ({approx}500-10,000 cores). As such, it relies heavily on spatial decomposition, both radially and axially, using MPI data communication along spatial domain boundaries to pass angular flux boundary condition and neighboring data. The initial spatial decomposition strategy implemented into MPACT overlaid a Cartesian grid over the core to form the domain boundaries. With this approach, a single buffer spanning across the entire boundary between two spatial domains is passed to a domain's neighbor. Additionally, only one neighboring domain index was allowed in each direction. For example, the entire eastern boundary of a domain must be the entire western boundary of the corresponding neighbour's domain. This implementation helped to execute cases on several thousand cores, where substantial radial decomposition was used. The default for several years was to use assembly decomposition, which yielded 73 radial partitions in the Watts Bar Unit 1 (WBN1) models being analyzed. However, as CASL formed stronger connections with industry partners, there was a strong push to allow MPACT to run on fewer cores, preferably in the 500-1,000 core range. Such cases require much less radial decomposition, typically with 8-16 radial domains on each plane. Unfortunately, the previous decomposition strategy is very limited in its ability to yield well-balanced domains, and it does not permit partitions with an arbitrary number of domains, particularly with small numbers of radial domains (3, 5, 7, 11, 13, etc.). With these limitations, a more flexible approach that provided more even-load balancing was needed. The details of this new strategy are outlined here, along with insights to its advantages. The examples provided are for the WBN1 core, which has been the focus of several initial CASL analyses. It is worth noting that spatial decomposition strategies have been employed in many codes with focus on a number of different transport methodologies. The references cited are not exhaustive as this has been very important research topic across many areas.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2017

SERS Theory: The Chemical Effect of Rhodamine 6G Adsorption on Silver Surfaces on Its Raman Spectrum

The SERS spectra of small organic molecules can be very sensitive to the physisorption or chemisorption of the molecules onto metallic surfaces. However it is challenging to model the results, as typical SERS substrates have a broad distribution of possible surface sites, and the populations of these sites and the SERS enhancement factors associated with them are very difficult to determine, especially when electromagnetic hot spots dominate the observed spectra. However it is important to account for these effects if one is to make a quantitative interpretation of measured SERS spectra. Indeed, the influence of different sites is important to both the electromagnetic and chemical mechanisms in SERS, where the former mechanism is concerned with local field enhancement effects arising from plasmon excitation, while the latter arises from the effect of chemisorption induced charged transfer on the Raman intensities, as can be modeled using static limit Raman intensity calculations[1]. Extensive studies have been performed on simple organics like pyridine bound to gold and silver clusters, and it was found that both the chemical and electrodynamic enhancement factors associated with binding pyridine in various orientations result in noticeable changes in the SERS spectra compared to the gas phase spectrum of pyridine.[2] One of the most important benchmark molecules for SERS and TERS studies is Rhodamine 6G (R6G). This is a strongly fluorescent dye molecule in solution, but when adsorbed onto SERS substrates, its fluorescence is quenched, and the resulting SERS intensities are among the largest observed for any molecule. As a result R6G has played a crucial role in the development of single molecule SERS, and in the development of SERS substrates. [3, 4] Previously, the SERS spectrum of R6G has been modeled as if it were a gas phase molecule. Jensen and Schatz[5] incorporated resonant effects as well as vibronic effects and found that resonance excitation to the S1 excited state of R6G resulted in good agreement with spectra obtained from SERS experiments. In another study, intermolecular charge transfer was studied with R6G bound to a Ag2 cluster.[6] It is unclear if a cluster model as small as two silver atoms can accurately capture the surface effects of a nanoparticle with thousands of atoms. Recent single molecule, ultra high vacuum, tip enhanced Raman spectroscopy (SM-UHV-TERS) measurements for R6G[3] were moderately reproduced by gas phase resonance Raman calculations. Of particular importance in this work was the comparison of TERS spectra at room temperature with those at a low temperature of 10K. It was found that lowering the temperature led to both sharpening of the vibrational spectra, and shifts in the spectra (up to 20 cm-1 with some lines shifting red, some blue and some not at all), suggesting that the molecule transitions from a largely gas phase molecule at room temperature to being strongly chemisorbed at 10K. A potential energy distribution analysis performed by Chulhai and Jensen[3] showed that the modes that were shifted from the gas phase had vibrational activity associated with the ethylamine component of R6G, which is the likely moiety associated with Raman calculations. What remains unresolved concerning the SM-UHV-TERS studies of R6G is direct evidence that the chemical binding of R6G to a silver nanoparticle surfaces causes frequency shifts and/or intensity changes in the Raman scattering intensities of specific modes, especially those involving vibrations of the ethylamine moiety. The theoretical work described in this chapter directly addresses this issue by calculating Raman spectra for R6G interacting with a 20-atom silver cluster, and with a flat Ag(111) surface. Tetrahedral Ag20 is chosen for part of these studies as it provides a model nanoparticle structure that has a well-defined fragment of a (111) surface, as well as having edges and vertices that can be used to model coordinately unsaturated sites on a particle. In addition, Ag20 has been found to provide a reasonable reference structure for determining the chemical contribution to SERS enhancements.[1] Two different geometries of the Ag20/R6G system are considered in the present study, corresponding to two different binding configurations of R6G to a pristine Ag(111) surface. In addition, we study adsorption of R6G on a flat Ag(111) surface of using plane wave DFT calculations to determine optimized geometries and normal mode properties.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2018

Accounting for Debye sheath expansion for proud Langmuir probes in magnetic confinement fusion plasmas

A Child-Langmuir law-based method for accounting for Debye sheath expansion while fitting the current-voltage I-V characteristic of proud Langmuir probes (electrodes that extend into the volume of the plasma) is described. For Langmuir probes of a typical size used in tokamak plasmas, these new estimates of electron temperature and ion saturation current density values decreased by up to 60% compared to methods that did not account for sheath expansion. Changes to the collection area are modeled using the Child-Langmuir law and effective expansion perimeter l p , and the model is thus referred to as the “perimeter sheath expansion method.” l p is determined solely from electrode geometry, so the method may be employed without prior measurement of the magnitude of the sheath expansion effects for a given Langmuir probe and can be used for electrodes of different geometries. This method correctly predicts the non-saturating ΔI/ΔV slope for cold, low-density plasmas where sheath-expansion effects are strong, as well as for hot plasmas where ΔI/ΔV ~ 0, though it is shown that the sheath can still significantly affect the collection area in these hot conditions. The perimeter sheath expansion method has several advantages compared to methods where the non-saturating current is fitted: (1) It is more resilient to scatter in the I-V characteristics observed in turbulent plasmas. (2) It is able to separate the contributions to the ΔI/ΔV slope from sheath expansion to that of the high energy electron tail in high Te conditions. (3) It calculates the change in the collection area due to the Debye sheath for conditions where ΔI/ΔV ~ 0 and for V = V f .

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

TH-C-12A-11: Target Correlation of a 3D Surface Surrogate for Left Breast Irradiation Using the Respiratory-Gated Deep-Inspiration Breath-Hold Technique

Purpose: To evaluate the use of 3D optical surface imaging as a new surrogate for respiratory motion gated deep-inspiration breath-hold (DIBH) technique for left breast cancer patients. Methods: Patients with left-sided breast cancer after lumpectomy or mastectomy were selected as candidates for DIBH technique for their external beam radiation therapy. Treatment plans were created on both free breathing (FB) and DIBH CTs to determine whether DIBH was beneficial in reducing heart doses. The Real-time Position Management (RPM) system was used to acquire patient's breathing trace during DIBH CT acquisition and treatment delivery. The reference 3D surface models from FB and DIBH CTs were generated and transferred to the “AlignRT” system for patient positioning and real-time treatment monitoring. MV Cine images were acquired for each beam as quality assurance for intra-fractional position verification. The chest wall excursions measured on these images were used to define the actual target position during treatment, and to investigate the accuracy and reproducibility of RPM and AlignRT. Results: Reduction in heart dose can be achieved for left-sided breast patients using DIBH. Results showed that RPM has poor correlation with target position, as determined by the MV Cine imaging. This indicates that RPM may not be an adequate surrogate in defining the breath-hold level when used alone. Alternatively, the AlignRT surface imaging demonstrated a better correlation with the actual CW excursion during DIBH. Both the vertical and magnitude real-time deltas (RTDs) reported by AlignRT can be used as the gating parameter, with a recommend threshold of ±3 mm and 5 mm, respectively. Conclusion: 3D optical surface imaging serves as a superior target surrogate for the left breast treatment when compared to RPM. Working together with the realtime MV Cine imaging, they ensure accurate patient setup and dose delivery, while minimizing the imaging dose to patients.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

TH-AB-201-11: Small-Field Beam Quality Corrections and Their Clinical Impact for Flattened and Unflattened Fields of the TrueBeam

Purpose: To determine small-field beam quality correction factors for several detectors used with flattened and unflattened beams of the Varian TrueBeam accelerator, and to quantify the clinical impact of these corrections through a treatment planning study. Methods: Small-field beam quality correction factors were measured and simulated in EGSnrc for several microchambers and diodes. The Exradin W1 plastic scintillation detector was used as a reference for the measured results, and its response was validated using alanine measurements traceable to a primary standard. Symmetric, jaw-defined field sizes ranging from 6 mm to 10 cm were used. Twelve hypofractionated clinical cases were then recalculated and/or reoptimized using beam models that were modified based on the resulting output factors. Three-dimensional dose distributions and cumulative dose-volume-histogram plots were compared between the models. The impact of these measurements on the flattening-filter-scatter-source (FFSS) model, and its subsequent effect on treatment plans, was also investigated. Results: The diodes exhibited over-response in small fields, whereas the microchambers tended to under-respond as field size decreased. Field-size-dependent effects were less significant for the flattening-filter-free beams (i.e., corrections were closer to unity) than for flattened fields of the same size. Recalculated and reoptimized plans displayed varying levels of deviation from the original dose distributions, with larger discrepancies at effective jaw settings of 3×3 cm{sup 2} or smaller. Dose distributions calculated using uncorrected microchamber output factors and/or modified FFSS showed large discrepancies in the low-dose regions, which manifested as DVH changes for the organs at risk (OAR). Conclusion: Field-size-dependent beam quality corrections were measured and simulated for ionization chambers and diodes typically used in small fields. Plans calculated with models based on these measured data showed dosimetric deviations mainly out of field, which affected OAR dose metrics. Accordingly, these beam quality corrections should be accounted for during commissioning to ensure greater treatment planning accuracy.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2020

Groundwater and Intruder Radionuclide Screening

Solid Waste Management (SWM) operates the E-Area Low-Level Waste Facility (ELLWF) where low level on-site and off-site solid waste streams are buried. The facility has been in operation since late 1994 and is currently projected to remain in operation until 2065. This facility can accommodate a broad range of waste forms resulting from the six different types of disposal unit options (i.e., varying degrees of engineered barriers → trenches to concrete vaults). This facility is currently operating under a Performance Assessment (PA) issued back in 2008, along with several subsequent supporting Special Analyses (SA). The Savannah River National Laboratory (SRNL) developed the prior PAs and SAs and has been tasked to update the facility’s PA. For operating the E-Area facility, a Waste Inventory Tracking System (e.g., WITS) is actively employed by waste generators where every radionuclide entering the facility (to be buried in one of its many disposal units1) must be either directly or indirectly accounted for. Since there is a large number of radionuclides in existence (>3,000), the International Commission on Radiological Protection (ICRP-107) has provided guidance on the subset of radionuclides requiring further assessment in landfills such as the E-Area LLWF. The ICRP-107 publication provides critical radiological information on 1,252 radionuclides of 97 elements. This database is the critical starting point for developing a consistent inventory limit system. The explicit measurement and tracking of all 1,252 ICRP-107 radionuclides can be reduced when process knowledge, burial history, and radiological aspects are factored into conservative groundwater and intruder screening processes. Across the DOE complex these screening processes have been historically performed using the methodology suggested by the National Council on Radiation Protection and Measurements (NCRP) as presented in their original report (NCRP 1984) and then refined in a later report (NCRP 1996). In the recommended screening models employed within this report the traditional NCRP models are updated to better handle progeny and better reflect the known characteristics of E-Area. This improved screening process is referred to as the “NCRP-like” method. Various upgrades to the traditional NCRP methodology have been used by others (e.g., NRC funded effort by Kennedy and Strenge 1992). The more detailed models by Kennedy and Strenge (1992) were considered in this effort and are compared to the results from the more traditional NCRP-like models. The groundwater and inadvertent intruder screening analyses presented in this report start with this 1,252 radionuclide list and reduces it down to more manageable lists that are applicable to the various disposal unit types contained within E-Area. In order to reduce this starting list, some level of exposure risk must be considered acceptable. Historically, a dose (or concentration level) has been compared with a screening criterion set to 1% of a performance measure (e.g., a betagamma dose not to exceed the 4 mrem/yr beta-gamma performance measure x 0.01 = 0.04 mrem/yr). Thus, if a radionuclide produced a bounding or screening-level dose (or concentrations) less than the screening criterion, it could be safely removed from further consideration. Several tiers of screening and bounding level analyses have been considered in this report.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗