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Understanding the use of message passing interface in exascale proxy applications

The Exascale Computing Project (ECP) focuses on the development of future exascale-capable applications. Most ECP applications use the message passing interface (MPI) as their parallel programming model with mini-apps serving as proxies. This paper explores the explicit usage of MPI in such ECP proxy applications. We empirically analyze 14 proxy applications from the ECP Proxy Apps Suite. We use the MPI profiling interface (PMPI) to collect MPI usage patterns in ECP proxy apps. Our analysis shows that a small subset of features from MPI is commonly used in the proxies of exascale-capable applications, even when they reference third-party libraries. Overall, this study is intended to provide a better understanding of the use of MPI in current exascale applications. The findings can help focus software investments made for exascale systems in the MPI middleware including optimization, fault-tolerance, tuning, and hardware-offload.

97 MATHEMATICS AND COMPUTING↗

A Correction for IUE UV Flux Distributions from Comparisons with CALSPEC

A collection of spectral energy distributions (SEDs) is available in the Hubble Space Telescope (HST) CALSPEC database that is based on calculated model atmospheres for pure hydrogen white dwarfs (WDs). A much larger set (∼100,000) of UV SEDs covering the range (1150–3350 Å) with somewhat lower quality are available in the IUE database. IUE low-dispersion flux distributions are compared with CALSPEC to provide a correction that places IUE fluxes on the CALSPEC scale. While IUE observations are repeatable to only 4%–10% in regions of good sensitivity, the average flux corrections have a precision of 2%–3%. Our re-calibration places the IUE flux scale on the current UV reference standard and is relevant for any project based on IUE archival data, including our planned comparison of GALEX to the corrected IUE fluxes. IUE SEDs may be used to plan observations and cross-calibrate data from future missions, so the IUE flux calibration must be consistent with HST instrumental calibrations to the best possible precision.

79 ASTRONOMY AND ASTROPHYSICS↗

Environmental Impacts of Wind Power Development on the Population Biology of Greater Prairie-Chickens

1. We investigated the impacts of wind power development on the demography, movements, and population genetics of Greater Prairie-Chickens (Tympanuchus cupido) at three sites in northcentral and eastern Kansas for a 7-year period. Only 1 of 3 sites was developed for wind power, the 201MW Meridan Way Wind Power Facility at the Smoky Hills site in northcentral Kansas. Our project report is based on population data for prairie chickens collected during a 2-year preconstruction period (2007-2008), a 3-year postconstruction period (2009-2011) and one final year of lek surveys (2012). Where relevant, we present preconstruction data from our field studies at reference sites in the northern Flint Hills (2007-2009) and southern Flint Hills (2006-2008). 2. We addressed seven potential impacts of wind power development on prairie chickens: lek attendance, mating behavior, use of breeding habitat, fecundity rates, natal dispersal, survival rates, and population numbers. Our analyses of pre- and postconstruction impacts are based on an analysis of covariance design where we modeled population performance as a function of treatment period, distance to eventual or actual site of the nearest wind turbine, and the interaction of these factors. Our demographic and movement data from the 6-year study period at the Smoky Hills site included 23 lek sites, 251 radio-marked females monitored for 287 bird-years, and 264 nesting attempts. Our genetic data were based on genotypes of 1,760 females, males and chicks that were screened with a set of 27 microsatellite markers that were optimized in the lab. 3. In our analyses of lek attendance, the annual probability of lek persistence during the preconstruction period was ~0.9. During the postconstruction period, distance to nearest turbine did not have a significant effect on the probability of lek persistence. However, the probability of lek persistence increased from 0.69 at 0 m to 0.89 at 30 km from turbines, and most abandoned lek sites were located <5 km from turbines. Probability of lek persistence was significantly related to habitat and number of males. Leks had a higher probability of persistence in grasslands than agricultural fields, and increased from ~0.2 for leks of 5 males, to >0.9 for leks of 10 or more males. Large leks in grasslands should be a higher priority for conservation. Overall, wind power development had a weak effect on the annual probability of lek persistence. 3. We used molecular methods to investigate the mating behavior of prairie chickens. The prevailing view for lek-mating grouse is that females mate once to fertilize the clutch and that conspecific nest parasitism is rare. We found evidence that females mate multiple times to fertilize the clutch (8-18% of broods, 4-38% of chicks) and will parasitize nests of other females during egg-laying (~17% of nests). Variable rates of parentage were highest in the fragmented landscapes at the Smoky Hills field site, and were lower at the Flint Hills field site. Comparisons of the pre- and postconstruction periods showed that wind energy development did not affect the mating behaviors of prairie chickens. 4. We examined use of breeding habitats by radio-marked females and conducted separate analyses for nest site selection, and movements of females not attending nests or broods. The landscape was a mix of native prairie and agricultural habitats, and nest site selection was not random because females preferred to nest in grasslands. Nests tended to be closer to turbines during the postconstruction period and there was no evidence of behavioral avoidance of turbines by females during nest site selection. Movements of females not attending nests or broods showed that females crossed the site of the wind power development at higher rates during the preconstruction period (20%) than the postconstruction period (11%), and that movements away from turbines were more frequent during the postconstruction period. Thus, wind power development appears to affect movements in breeding habitats but not nest site selection of female prairie chickens during the breeding season. 5. We tested the effects of wind power development on five components of female fecundity: timing of clutch initiation, clutch size of first nests and renests, nest survival, and hatchability of eggs. Average date of clutch initiation was 26 April, clutch size was 12.7 and 10.6 eggs for first nests and renests, probability of nest survival was low at 0.18, but egg hatchability was high at 0.79. Wind power development had no impact on reproductive effort or nesting success, and all five components of fecundity were not related to treatment period or distance to turbine. Nest survival was the main factor limiting reproductive output of female prairie chickens and most losses were due to predation. Daily nest survival was strongly related to vegetative cover at the nest. Changes to rangeland management practices that would double nesting cover from 2.5 to 5 dm would triple the probability of nest survival from 0.17 to 0.52. Grass and forb cover had weak positive effects on daily nest survival whereas shrub cover, proximity to woodlands, and recent rainfall had negative effects. Reproductive performance of prairie chickens is low in managed rangelands in northcentral Kansas and efforts to improve range conditions and reduce predator activity would aid recovery of prairie chicken populations. 6. We used molecular methods to investigate patterns of natal dispersal in prairie chickens. High rates of nest failure limited the number of young that we could sample. Direct detections of natal dispersal were limited because survival of newly hatched chicks to become adults were low and because we were unable to detect dispersal distances outside of our study area. Direct observations of natal movements were limited and were inadequate to make conclusions about the potential impacts of wind energy development on natal dispersal. Spatial correlograms of genetic distance among males at leks were a more sensitive measure of population structure, and indicated a weak effect of wind energy development on the spatial genetic structure of prairie chickens. 7. We tested the effects of wind power development on female survival with time-to-event models, and on residual body mass of males with analyses of covariance. Distance to turbine and the interaction of distance and treatment period had no effect on female survival. Contrary to predictions of negative impacts of wind power development, the probability of female was lowest during the preconstruction period (0.274) and increased significantly during the postconstruction period (0.543). Inspection of hazard functions indicated that the difference in annual survival could be attributed to a higher risk of mortality during the lekking season in the preconstruction period. We suggest that wind power development may have improved ecological conditions for prairie chickens by disrupting the foraging behavior of diurnal raptors that kill prairie chickens at lek sites. In support of this idea, raptor kills tended to be farther from turbines during the postconstruction period whereas mammalian kills were closer. Analyses of the major causes of mortality did not support our hypothesis because the odds of raptor predation were greater after development was completed. Most mortality losses of radio-marked females were due to predation, and losses to collision mortality or harvest were rare events. Low rates of natural mortality during fall and winter imply that harvest is likely to be additive mortality in prairie chickens. Wind energy development reduced the residual body mass of male Greater Prairie-Chickens at lek sites near turbines. Low values of residual body mass could have a negative impact on individual survival or fecundity rates, or may be related to predation risk and flight performance of males displaying at open lek sites. 8. We tested for impacts of wind power development on population numbers of prairie chickens with monitoring of male numbers at leks, and with genetic measures of population structure. Lek counts indicated that wind power development did not affect the population size of prairie chickens. Peak counts of males at leks were recorded the first year after construction was completed and the highest rates of population change were observed during the interval when the wind power facility was constructed. Population numbers of prairie chickens near and distant from turbines appeared to covary in parallel, probably because bird numbers were linked by dispersal movements. Estimates of population viability based on genetic diversity, effective population size and rates of population exchange did not show annual changes and were unaffected by wind development during our study. Estimates of relatedness among males at the same and different leks suggested that wind power development has either reduced dispersal rates or changed settlement patterns, leading to higher rates of relatedness among males displaying at the same lek site. 9. Greater Prairie-Chickens were not strongly affected by wind power development in Kansas. Negative impacts of wind power development included a trend for reductions in lek persistence near turbines, behavioral avoidance of turbines by females during their breeding season movements, and changes in the genetic structure of males at leks that were consistent with reduced dispersal or recruitment rates. We found no impacts of wind power development on nest site selection, female reproductive effort or nesting success, or population numbers. Positive impacts of wind power development included an increase in female survival rates. We hypothesized that the unexpected increase in female survival was related to changes in trophic interactions and disruption of the foraging behavior of raptors that kill prairie chickens at lek site. 10. Research funding for this project included a grant from the 20% Wind by 2030 Program of the Department of Energy (this final report), and grants from the Kansas Department of Wildlife, Parks and Tourism, the National Fish and Wildlife Federation, and initial funding from the National Wind Coordinating Collaborative. Research products from data collected during the preconstruction period have included five peer-reviewed research articles and two PhD dissertations at Kansas State University. Additional manuscripts are in review for possible publication in 2013-2014.

17 WIND ENERGY↗

Applying User Centered Design to Research Work

The SuperIdentity (SID) research project is a collaboration between six universities in the UK (Bath, Dundee, Kent, Leicester, Oxford, and Southampton) and the Pacific Northwest National Laboratory (PNNL). SID offers an innovative and exciting new approach to the concept of identity. The assumption underlying our hypothesis is that while there may be many dimensions to an identity - some more stable than others - all should ultimately reference back to a single core identity or a 'SuperIdentity.' The obvious consequence is that identification is improved by the combination of measures. Our work at PNNL has focused on the developing use cases to use in developing a model of identity and in developing visualizations for both researchers to explore the model and in the future for end users to use in determining various paths that may be possible to obtain various identity attributes from a set that is already known.

identity attributes↗

Measuring an ultrashort, ultraviolet pulse in a slowly responding, absorbing medium

Frequency-resolved optical gating (FROG) is a common technique for measuring ultrashort laser pulses using an instantaneous, nonlinear-optical interaction as a fast time-gate to measure the pulse intensity and phase. But at high frequencies, materials are often absorbing and it is not always possible to find a medium with a fast nonlinear-optical response. Here we show that an ultrashort, ultraviolet (UV) pulse can be measured in a strongly absorbing medium, using the absorption as the nonlinear-optical time-gate. To do this, we build on our recent implementation of FROG, known as induced-grating cross-correlation FROG (IG XFROG), where an unknown, higher-frequency pulse creates a transient grating that is probed with a lower-frequency, more easily detectable reference pulse. We demonstrate this with an 800 nm reference pulse to characterize 400 nm or 267 nm pulses using ZnS as the nonlinear-optical medium, which is absorptive at and below 400 nm. By scanning the delay between the two UV pulses which create the transient grating, we show that the phase-sensitive instantaneous four-wave-mixing contribution to the nonlinear signal field can be detected and separated from the slower, incoherent part of the response. Measuring a spectrally-resolved cross-correlation in this way and then applying a simple model for the response of the medium, we show that a modified generalized projections (GP) phase-retrieval algorithm can be used to extract the pulse amplitude and phase. We test this approach by measuring chirped UV pulses centered at 400 nm and 267 nm. Since interband absorption (or even photoionization) is not strongly wavelength-dependent, we expect IG XFROG to be applicable deeper into the UV.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Results for Phase I of the IAEA Coordinated Research Program on HTGR Uncertainties

The quantification of uncertainties in design and safety analysis of reactors is today not only broadly accepted, but in many cases became the preferred way to replace traditional conservative analysis for safety and licensing analysis. The use of a more fundamental methodology is also consistent with the reliable high fidelity physics models and robust, efficient, and accurate codes available today. To facilitate uncertainty analysis applications a comprehensive approach and methodology must be developed and applied. High Temperature Gas-cooled Reactors (HTGR) has its own peculiarities, coated particle design, large graphite quantities, different materials and high temperatures that also require other simulation requirements. The IAEA has therefore launched a Coordinated Research Project (CRP) on the HTGR Uncertainty Analysis in Modeling (UAM) in 2013 to study uncertainty propagation specifically in the HTGR analysis chain. Two benchmark problems are defined, with the prismatic design represented by the General Atomics (GA) MHTGR-350 and a 250 MW modular pebble bed design similar to the HTR-PM (INET, China). This report summarizes the contributions of the HTGR Methods Simulation group at Idaho National Laboratory (INL) up to this point of the CRP. The activities at INL have been focused so far on creating the problem specifications for the prismatic design, as well as providing reference solutions for the exercises defined for Phase I. An overview is provided of the HTGR UAM objectives and scope, and the detailed specifications for Exercises I-1, I-2, I-3 and I-4 are also included here for completeness. The main focus of the report is the compilation and discussion of reference results for Phase I (i.e. for input parameters at their nominal or best-estimate values), which is defined as the first step of the uncertainty quantification process. These reference results can be used by other CRP participants for comparison with other codes or their own reference results. The status on the Monte Carlo modeling of the experimental VHTRC facility is also discussed. Reference results were obtained for the neutronics stand-alone cases (Ex. I-1 and Ex. I-2) using the (relatively new) Monte Carlo code Serpent, and comparisons were performed with the more established Monte Carlo codes MCNP and KENO-VI. For the thermal-fluids stand-alone cases (Ex. I-3 and I-4) the commercial CFD code CFX was utilized to obtain reference results that can be compared with lower fidelity tools.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Technical Report on Modeling for Quasispecies Abundance Inference with Confidence Intervals from Metagenomic Sequence Data

The overall aim of this project is to develop a software package, called MetaQuant, that can determine the constituents of a complex microbial sample and estimate their relative abundances by analysis of metagenomic sequencing data. The goal for Task 1 is to create a generative model describing the stochastic process underlying the creation of sequence read pairs in the data set. The stages in this generative process include the selection of a source genome sequence for each read pair, with probability dependent on its abundance in the sample. The other stages describe the evolution of the source genome from its nearest common ancestor with a reference genome, breakage of the source DNA into short fragments, and the errors in sequencing the ends of the fragments to produce read pairs.

59 BASIC BIOLOGICAL SCIENCES↗

Mapping intra-field yield variation using high resolution satellite imagery to integrate bioenergy and environmental stewardship in an agricultural watershed

Biofuels are important alternatives for meeting our future energy needs. Successful bioenergy crop production requires maintaining environmental sustainability and minimum impacts on current net annual food, feed, and fiber production. The objectives of this study were to: (1) determine under-productive areas within an agricultural field in a watershed using a single date; high resolution remote sensing and (2) examine impacts of growing bioenergy crops in the under-productive areas using hydrologic modeling in order to facilitate sustainable landscape design. Normalized difference indices (NDIs) were computed based on the ratio of all possible two-band combinations using the RapidEye and the National Agricultural Imagery Program images collected in summer 2011. A multiple regression analysis was performed using 10 NDIs and five RapidEye spectral bands. The regression analysis suggested that the red and near infrared bands and NDI using red-edge and near infrared that is known as the red-edge normalized difference vegetation index (RENDVI) had the highest correlation (R 2 = 0.524) with the reference yield. Although predictive yield map showed striking similarity to the reference yield map, the model had modest correlation; thus, further research is needed to improve predictive capability for absolute yields. Forecasted impact using the Soil and Water Assessment Tool model of growing switchgrass ( Panicum virgatum ) on under-productive areas based on corn yield thresholds of 3.1, 4.7, and 6.3 Mg·ha -1 showed reduction of tile NO 3 -N and sediment exports by 15.9%–25.9% and 25%–39%, respectively. Corresponding reductions in water yields ranged from 0.9% to 2.5%. While further research is warranted, the study demonstrated the integration of remote sensing and hydrologic modeling to quantify the multifunctional value of projected future landscape patterns in a context of sustainable bioenergy crop production.

09 BIOMASS FUELS↗

Maps of Arctic vegetation leaf nitrogen concentration, albedo and plant functional type (PFT) derived from imaging spectroscopy data, Council watershed, Seward Peninsula, Alaska, 2019

Remote sensing maps of surface albedo, leaf nitrogen content, and plant functional types (PFTs) derived from NASA's Airborne Visible / Infrared Imaging Spectrometer Next Generation (AVIRIS-NG) by the Terrestrial Ecosystem Science & Technology (TEST) group at Brookhaven National Laboratory. The AVIRIS-NG imaging spectroscopy data (380 ~ 2510 nm) was collected as a part of the collaboration between NASA's Arctic-Boreal Vulnerability Experiment (ABoVE; Miller et al., 2019) and DOE's Next Generation Ecosystem Experiment in the Arctic (NGEE-Arctic). This package includes maps for the NGEE-Arctic Council watershed created using AVIRIS-NG imagery collected on July 9th, 2019. The map data and metadata are provided as image (ENVI, *.png) and text (*.txt, *hdr) formats. Additional supporting map quicklooks are provided as *.png files and GIS *.kml files. Detailed description of the methods for each map are provided in this document. These datasets are provided in support of Figure 6 in Nelson et al., (2022), "Remote Sensing of Tundra Ecosystems using High Spectral Resolution Reflectance: Opportunities and Challenges". The full citation can be found within the references section. Note that the AVIRIS-NG leaf nitrogen product included in this dataset is a preliminary product and is provided for demonstration purposes only. It is not recommended that the map be used for scientific applications. For future updates on these products, please contact the authors.The Next-Generation Ecosystem Experiments: Arctic (NGEE Arctic), was a research effort to reduce uncertainty in Earth System Models by developing a predictive understanding of carbon-rich Arctic ecosystems and feedbacks to climate. NGEE Arctic was supported by the Department of Energy's Office of Biological and Environmental Research.The NGEE Arctic project had two field research sites: 1) located within the Arctic polygonal tundra coastal region on the Barrow Environmental Observatory (BEO) and the North Slope near Utqiagvik (Barrow), Alaska and 2) multiple areas on the discontinuous permafrost region of the Seward Peninsula north of Nome, Alaska.Through observations, experiments, and synthesis with existing datasets, NGEE Arctic provided an enhanced knowledge base for multi-scale modeling and contributed to improved process representation at global pan-Arctic scales within the Department of Energy's Earth system Model (the Energy Exascale Earth System Model, or E3SM), and specifically within the E3SM Land Model component (ELM).

54 ENVIRONMENTAL SCIENCES↗

District-Scale Analysis of Electricity Load and Strategies to Improve Energy Reliability Using Prototype District Models

Projected increases in electricity demand in the U.S. highlight the urgent need for effective load management to ensure grid reliability. As the building sector accounts for approximately 75% of electricity usage, enhancing energy efficiency and flexibility in this sector is crucial. Adopting district-level approaches offers significant advantages over traditional individual building analyses by enabling shared infrastructure and economies of scale. To navigate the data and computational challenges associated with modeling energy at the district level, prototype district models have been proposed as holistic, system-level solutions that capture complex interactions within typical configurations. This study presents these models as a reference tool for analyzing district-scale energy systems across various climate zones in the U.S. Developed with input from stakeholders, these models integrate varied building characteristics, inter-building connections, and energy system interactions. A case study utilizing the Urban Edge prototype district model, implemented on the URBANopt™ platform, evaluates multiple demand scenarios and the impact of distributed energy resources such as fuel-fired backup generators, photovoltaic systems, and batteries. Findings suggest that while new electric systems can significantly reduce annual energy use, they may also elevate peak electricity loads, with a notable 43% increase in heating-dominant climate zone 5B. The optimal backup power solutions vary based on location, influenced by factors such as utility rates and incentives. For example, PV and batteries perform well in high-cost regions like New York City, while diesel backup generators are more suitable for backup needs in climate zone 3A, such as Atlanta. Thus, this research highlights the importance of prototype district models for future district-scale energy planning.

24 POWER TRANSMISSION AND DISTRIBUTION↗

OC6 Phase Ia - Nonlinear hydrodynamic loading validation dataset

Two validation campaigns were examined within the Offshore Code Comparison Collaboration, Continued, with Correlation and unCertainty (OC6) Phase 1 project to examine the modeling tools' underprediction of loads and motion of a floating wind semisubmersible (semi) at their surge and pitch natural frequencies. These campaigns were performed at the Maritime Research Institute Netherlands (MARIN) in 2017 and 2018. The load cases (LC) considered include: LC1 – Load measurements across semi under current loading; LC2 - Load measurements across semi under forced surge oscillation; LC3 – Load measurements across semi under wave loading, while held fixed; LC4 – Free-decay motion measurements in surge, pitch, and heave; and LC5 – Motion measurements under wave loading. Details on the results from the OC6 Phase Ia project can be found in the reference, “OC6 Phase 1: Investigating the underprediction of low-frequency hydrodynamic loads and responses of floating wind turbines”, J Phys: Conf Series 1618 032033.

17 WIND ENERGY↗

ComStock Measure Documentation: High-Efficiency Rooftop Unit

Building on the 3-year End-Use Load Profiles project to calibrate and validate the U.S. Department of Energy's ResStock and ComStock models, this work produces national data sets that enable cities, states, utilities, and other stakeholders to answer a broad range of questions regarding their commercial building stock. ComStock is a highly granular, bottom-up model that uses various data sources, statistical sampling methods, and advanced building energy simulations to estimate the annual subhourly energy consumption of the commercial building stock across the United States. The "baseline" model intends to represent the U.S. commercial building stock as it existed in 2018. The methodology of the baseline model is discussed in the ComStock Reference Documentation. The goal of this work is to develop energy efficiency and demand flexibility measures that cover market-ready technologies and study their mass adoption impact on the baseline building stock. "Measures" refers to various "what-if" scenarios that can be applied to buildings. The results for the baseline and measure scenario simulations are published in public data sets that provide insights into building stock characteristics, operational behaviors, utility bill impacts, and annual and sub-hourly energy usage by fuel type and end use. This report describes the modeling methodology for a single ComStock measure scenario - high-efficiency rooftop unit (RTU) - and briefly introduces key results. The full public data set can be accessed on the Comstock data lake or via the Data Viewer at comstock.nlr.gov. The public data set enables users to create custom aggregations of results for their use case (e.g., filter to a specific county or building type).

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

ComStock Measure Documentation: Variable-Speed Pumps

Building on the 3-year End-Use Load Profiles project to calibrate and validate the U.S. Department of Energy's ResStock and ComStock models, this work produces national data sets that enable cities, states, utilities, and other stakeholders to answer a broad range of questions regarding their commercial building stock. ComStock is a highly granular, bottom-up model that uses various data sources, statistical sampling methods, and advanced building energy simulations to estimate the annual subhourly energy consumption of the commercial building stock across the United States. The "baseline" model intends to represent the U.S. commercial building stock as it existed in 2018. The methodology of the baseline model is discussed in the ComStock Reference Documentation. The goal of this work is to develop energy efficiency and demand flexibility measures that cover market-ready technologies and study their mass adoption impact on the baseline building stock. "Measures" refers to various "what-if" scenarios that can be applied to buildings. The results for the baseline and measure scenario simulations are published in public data sets that provide insights into building stock characteristics, operational behaviors, utility bill impacts, and annual and sub-hourly energy usage by fuel type and end use. This report describes the modeling methodology for a single ComStock measure scenario - variable speed pumps - and briefly introduces key results. The full public data set can be accessed on the ComStock data lake or via the Data Viewer at comstock.nlr.gov. The public data set enables users to create custom aggregations of results for their use case (e.g., filter to a specific county or building type).

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

SU-E-I-36: A KWIC and Dirty Look at Dose Savings and Perfusion Metrics in Simulated CT Neuro Perfusion Exams

Purpose: CT neuro perfusion scans are one of the highest dose exams. Methods to reduce dose include decreasing the number of projections acquired per gantry rotation, however conventional reconstruction of such scans leads to sampling artifacts. In this study we investigated a projection view-sharing reconstruction algorithm used in dynamic MRI – “K-space Weighted Image Contrast” (KWIC) – applied to simulated perfusion exams and evaluated dose savings and impacts on perfusion metrics. Methods: A FORBILD head phantom containing simulated time-varying objects was developed and a set of parallel-beam CT projection data was created. The simulated scans were 60 seconds long, 1152 projections per turn, with a rotation time of one second. No noise was simulated. 5mm, 10mm, and 50mm objects were modeled in the brain. A baseline, “full dose” simulation used all projections and reduced dose cases were simulated by downsampling the number of projections per turn from 1152 to 576 (50% dose), 288 (25% dose), and 144 (12.5% dose). KWIC was further evaluated at 72 projections per rotation (6.25%). One image per second was reconstructed using filtered backprojection (FBP) and KWIC. KWIC reconstructions utilized view cores of 36, 72, 144, and 288 views and 16, 8, 4, and 2 subapertures respectively. From the reconstructed images, time-to-peak (TTP), cerebral blood flow (CBF) and the FWHM of the perfusion curve were calculated and compared against reference values from the full-dose FBP data. Results: TTP, CBF, and the FWHM were unaffected by dose reduction (to 12.5%) and reconstruction method, however image quality was improved when using KWIC. Conclusion: This pilot study suggests that KWIC preserves image quality and perfusion metrics when under-sampling projections and that the unique contrast weighting of KWIC could provided substantial dose-savings for perfusion CT scans. Evaluation of KWIC in clinical CT data will be performed in the near future. R01 EB014922, NCI Grant U01 CA181156 (Quantitative Imaging Network), and Tobacco Related Disease Research Project grant 22RT-0131.

60 APPLIED LIFE SCIENCES↗

External Peer Review Team Report for Corrective Action Unit 97: Yucca Flat/Climax Mine, Nevada National Security Site, Nye County, Nevada, Revision 0

The peer review team commends the Navarro-Intera, LLC (N-I), team for its efforts in using limited data to model the fate of radionuclides in groundwater at Yucca Flat. Recognizing the key uncertainties and related recommendations discussed in Section 6.0 of this report, the peer review team has concluded that U.S. Department of Energy (DOE) is ready for a transition to model evaluation studies in the corrective action decision document (CADD)/corrective action plan (CAP) stage. The DOE, National Nuclear Security Administration Nevada Field Office (NNSA/NFO) clarified the charge to the peer review team in a letter dated October 9, 2014, from Bill R. Wilborn, NNSA/NFO Underground Test Area (UGTA) Activity Lead, to Sam J. Marutzky, N-I UGTA Project Manager: “The model and supporting information should be sufficiently complete that the key uncertainties can be adequately identified such that they can be addressed by appropriate model evaluation studies. The model evaluation studies may include data collection and model refinements conducted during the CADD/CAP stage. One major input to identifying ‘key uncertainties’ is the detailed peer review provided by independent qualified peers.” The key uncertainties that the peer review team recognized and potential concerns associated with each are outlined in Section 6.0, along with recommendations corresponding to each uncertainty. The uncertainties, concerns, and recommendations are summarized in Table ES-1. The number associated with each concern refers to the section in this report where the concern is discussed in detail.

54 ENVIRONMENTAL SCIENCES↗

A Theoretical Analysis on the Dynamic Behavior and Electromechanical Response of PZT

Piezoelectric materials are used as a power source in stockpile components for safety and reliability assurances. The objective of this project is to gain insights into the fundamental pressure-induced behavior and electromechanical response of lead zirconate titanate (PZT). Specifically, to establish the basis for an accurate, physics-based material model for robust model-based design to rapidly optimize PZT-based materials and components for performance studies. Established ab-initio methods are used to interrogate and understand the dynamic behavior of PZT as a function of composition (50/50, 65/35, 80/20, 95/5) and dopants (La, Nb) to overcome the costly and time-consuming experimental methodologies. New cold curves for pure and doped single-crystal PZT are obtained as the reference equation-of-state (EOS). A negligible change in the pressure responses was observed for the systems and strains studied. Dielectric and piezoelectric responses of pure and doped single-crystal PZT were also calculated as a function of pressure. For undoped PZT, there is a clear and orderly pressure and composition dependence. For doped PZT, there is a significant increase in the responses, but the behavior is very disordered and inconclusive.

36 MATERIALS SCIENCE↗

ComStock Measure Documentation: Fan Static Pressure Reset for Multizone Variable Air Volume Systems

This report assesses the potential for nationwide adoption of a duct static pressure reset in MZ VAV systems in appropriate applications. Building on the 3-year End-Use Load Profiles project to calibrate and validate the U.S. Department of Energy’s ResStock™ and ComStock™ models, this work produces national datasets that enable cities, states, utilities, and other stakeholders to answer a broad range of questions regarding their commercial building stock. ComStock is a highly granular, bottom-up model that uses various 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. The “baseline” model intends to represent the U.S. commercial building stock as it existed in 2018. The methodology of the baseline model is discussed in the ComStock Reference Documentation. The goal of this work is to develop energy efficiency and demand flexibility measures that cover market-ready technologies and study their mass-adoption impact on the baseline building stock. “Measures” refers to various “what-if” scenarios that can be applied to buildings. The results for the baseline and measure scenario simulations are published in public datasets that provide insights into building stock characteristics, operational behaviors, utility bill impacts, and annual and sub-hourly energy usage by fuel type and end use. This report describes the modeling methodology for a single ComStock measure scenario—Fan Static Pressure Reset for Multizone Variable Air Volume (VAV) Systems—and briefly introduces key results. The full public dataset can be accessed on the ComStock data lake or via the Data Viewer at comstock.nrel.gov. The public dataset enables users to create custom aggregations of results for their use case (e.g., filter to a specific county or building type).

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

ComStock Measure Documentation: Thermostat Setbacks During Unoccupied Periods

This report assesses the potential for nationwide adoption of thermostat setbacks in appropriate applications. Building on the 3-year End-Use Load Profiles project to calibrate and validate the U.S. Department of Energy’s ResStock™ and ComStock™ models, this work produces national datasets that enable cities, states, utilities, and other stakeholders to answer a broad range of questions regarding their commercial building stock. ComStock is a highly granular, bottom-up model that uses various 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. The “baseline” model intends to represent the U.S. commercial building stock as it existed in 2018. The methodology of the baseline model is discussed in the ComStock Reference Documentation. The goal of this work is to develop energy efficiency and demand flexibility measures that cover market-ready technologies and study their mass-adoption impact on the baseline building stock. “Measures” refers to various “what-if” scenarios that can be applied to buildings. The results for the baseline and measure scenario simulations are published in public datasets that provide insights into building stock characteristics, operational behaviors, utility bill impacts, and annual and sub-hourly energy usage by fuel type and end use. This report describes the modeling methodology for a single ComStock measure scenario— Thermostat Setbacks During Unoccupied Periods—and briefly introduces key results. The full public dataset can be accessed on the ComStock data lake or via the Data Viewer at comstock.nrel.gov. The public dataset enables users to create custom aggregations of results for their use cases (e.g., filter to a specific county or building type).

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗