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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 OSTI2012

The Continuously Evolving Land Use Control Climate in FUSRAP - 12285

In recent years the topic of Land Use Controls (LUCs) has become much more prevalent in the Formerly Utilized Sites Remedial Action Program (FUSRAP) for a number of reasons. Some regulatory agencies have been placing much more emphasis on this topic than they historically did. Also as the FUSRAP has matured, more sites are approaching a point in the project lifecycle that LUCs are needed to be implemented. There are many issues, some site specific, some agency specific, and some programmatic, that may arise when addressing LUCs on a FUSRAP site. These issues can span the life of a project from planning to implementation. As the emphasis on LUCs increases at a fast pace, USACE is faced with the task of developing consistency in how we respond, and at the same time leaving enough latitude for projects to accomplish their individual missions while taking into consideration the site specific concerns. The Land Use Controls arena encompasses a large number of tools to address the matter at hand. There are numerous mechanisms that can accomplish Land Use Control goals, some of which include administrative controls and engineering controls. This paper will discuss some of the mechanisms being utilized by USACE at our FUSRAP projects. Having a better understanding of how LUCs are currently being handled in the FUSRAP will be beneficial to project delivery teams in order to make the best decisions moving through the project lifecycle. Being aware of LUC requirements and options at an early stage in a project will help a team effectively plan for and execute the chosen alternative for remedial action. There are a number of guidance tools from various other agencies that exist for consideration during Land Use Control planning and implementation. The USACE is currently evaluating these guidance tools to determine applicability and impact to FUSRAP projects. Some of these tools are under review at Army and the Department of Defense. Critical to this evaluation is internal team coordination as well as coordination and input from stakeholders. With guidance on LUCs available from a number of entities, the USACE now has the opportunity to develop consistency in determining how LUCs are handled on FUSRAP projects. The FUSRAP ER, ER 200-1-4, is currently being revised and will broadly touch on LUCs. This broad approach was a result of recognizing the magnitude of variances and site specific components that come into play when applying LUCs to our FUSRAP sites. As land use controls scenarios continue to arise on our FUSRAP sites, the methods for how our project teams address those will continue to evolve. The Program is continuing to develop guidance on how to address LUCs. In the interim, our FUSRAP projects can share lessons learned on the LUCs they are implementing. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2013

Software design space exploration for exascale combustion co-design

The design of hardware for next-generation exascale computing systems will require a deep understanding of how software optimizations impact hardware design trade-offs. In order to characterize how co-tuning hardware and software parameters affects the performance of combustion simulation codes, we created ExaSAT, a compiler-driven static analysis and performance modeling framework. Our framework can evaluate hundreds of hardware/software configurations in seconds, providing an essential speed advantage over simulators and dynamic analysis techniques during the co-design process. Our analytic performance model shows that advanced code transformations, such as cache blocking and loop fusion, can have a significant impact on choices for cache and memory architecture. Our modeling helped us identify tuned configurations that achieve a 90% reduction in memory traffic, which could significantly improve performance and reduce energy consumption. These techniques will also be useful for the development of advanced programming models and runtimes, which must reason about these optimizations to deliver better performance and energy efficiency.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2013

One-loop electroweak corrections for polarized Møller scattering at different renormalization schemes and conditions

Using two different approaches, we perform detailed calculations of the one-loop (Next-to-Leading Order (NLO)) electroweak radiative corrections to the parity violating e{sup −} e{sup −} → e{sup −} e{sup −}(γ) scattering asymmetry. First approach, more classical, relies on calculations “by hand” with reasonable approximations, second approach relies on program packages FeynArts, FormCalc, LoopTools, and FORM. The detailed numerical analysis of the various contributions is provided for a wide range of energies relevant for the ultraprecise 11 GeV MOLLER experiment planned at the JLab, as well as future experiments at the International Linear Collider (ILC). The numerical results obtained within the on-shell renormalization scheme using two different sets of renormalization conditions are in excellent agreement. We also calculate the total NLO correction in the Constrained Differential Renormalization (CDR) scheme. Analysis of the results, along with the increasing experimental precision, shows that it is feasible that the corrections at the Next-to-Next-to-Leading Order (NNLO) level may be important for the next generation of experiments.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

A comparison of different methods to implement higher order derivatives of density functionals

Density functional theory is the dominant approach in electronic structure methods today. To calculate properties higher order derivatives of the density functionals are required. These derivatives might be implemented manually,by automatic differentiation, or by symbolic algebra programs. Different authors have cited different reasons for using the particular method of their choice. This paper presents work where all three approaches were used and the strengths and weaknesses of each approach are considered. It is found that all three methods produce code that is suffficiently performanted for practical applications, despite the fact that our symbolic algebra generated code and our automatic differentiation code still have scope for significant optimization. The automatic differentiation approach is the best option for producing readable and maintainable code.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Blast Effects on Buildings (Final Report)

Lawrence Livermore National Laboratory (LLNL) has conservatively reduced the explosive safety standards suggested by the Small Quantities in Research Laboratories (SQRL) program testing by 60%. For this reason, further research into the detailed effects of small amounts of explosives in typically constructed rooms is needed in order to improve their factor of safety. The team was tasked with designing an experiment to investigate the effect of different variables on drywall under explosive blasts. In order to meet this objective, the team conducted a comprehensive literature review to gain an understanding of industry-standard construction practices and review previous tests conducted by the Army corp of engineers. Since the team used PBXN-5 rather than C4, as in SQRL, an initial shot was conducted to compare damage levels. From those results and the physical constraints of the testing chamber, the team redesigned multiple single-panel drywall frames to capture the entirety of the incurred damage. Proposed designs were narrowed down using a decision matrix. From the study of previous tests and literature review, variables were chosen that the team hypothesized to have an impact on drywall strength. The variables that were tested were chosen from the results of that work and specific variables the sponsor was interested in, and they were paint, humidity/moisture content, and explosive positioning relative to the studs. Detailed plans were made for each variable according to what conditions the team wanted to investigate. For humidity, this involved testing low, ambient, and high conditions by treating the panels in a chamber. Preliminary shots were performed to test the structural integrity of the frame and streamline the test diagnostics which involved a high-speed camera placed behind the drywall, outside of the chamber, and a pressure probe placed behind the drywall, inside the chamber. Once the instrumentation, diagnostics, and frame design were finalized, a quantitative damage criteria matrix was created to categorize the results of the main shot series. In conjunction with evidence from the high-speed video, the achieved damage levels indicate that high moisture content drywall is better able to withstand explosive blasts. Larger stud damage and lower drywall damage occurred when the explosive was located directly in front of a stud. Paint had no noticeable impact on strength. Ultimately, the team conducted a total of 17 tests, leaving the door open for future in-depth research into the impact of humidity.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Data Quality Assessment and Control for the ARM Climate Research Facility

The mission of the Atmospheric Radiation Measurement (ARM) Climate Research Facility is to provide observations of the earth climate system to the climate research community for the purpose of improving the understanding and representation, in climate and earth system models, of clouds and aerosols as well as their coupling with the Earth's surface. In order for ARM measurements to be useful toward this goal, it is important that the measurements are of a known and reasonable quality. The ARM data quality program includes several components designed to identify quality issues in near-real-time, track problems to solutions, assess more subtle long-term issues, and communicate problems to the user community.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Optimal Operation of Residential High Performance Water Heater for Reduction of Electricity Cost and Peak Demand Through Field Validation

Water heating accounts for about 18% of a typical US home’s energy use. Modern water heaters have enabled control options through APIs, offering customers the opportunity to reduce their energy cost and peak demand by dynamically adjusting settings. A water heater’s capacity to store energy using its storage tank makes it an asset for peak demand reduction and energy cost savings. For this reason, a mixed-integer linear programming model is proposed to minimize the energy cost of a high-performance water heater while also reducing the peak demand of the residential household under a time-of-use utility rate by dynamically changing the water heater’s running mode. Specifically, a multi-objective optimization model is formulated to determine the mode settings of the water heater considering hot water use, time-of-use rate, and peak demand limit of the residential household. The mode settings are associated with different dead bands of water temperature for triggering on/off action of the heat pump and heating element. A 66-gal hybrid electric high performance water heater was used for numerical simulation and practical experiments. The simulation results were well aligned with measurements of practical experiments, validating the soundness of the thermodynamic model. In addition, reductions of energy cost, enabling affordability, and reducing peak demand are demonstrated. The research team also developed a software framework with dashboards to automatically and continuously monitor and manage devices.

Liu, Guodong [ORNL] (ORCID:0000000213498608)↗
DOE OSTI2021

Gleipnir: toward practical error analysis for Quantum programs

Practical error analysis is essential for the design, optimization, and evaluation of Noisy Intermediate-Scale Quantum(NISQ) computing. However, bounding errors in quantum programs is a grand challenge, because the effects of quantum errors depend on exponentially large quantum states. In this work, we present Gleipnir, a novel methodology toward practically computing verified error bounds in quantum programs. Gleipnir introduces the (ρ,δ)-diamond norm, an error metric constrained by a quantum predicate consisting of the approximate state ρ and its distance δ to the ideal state ρ. This predicate (ρ,δ) can be computed adaptively using tensor networks based on the Matrix Product States. Gleipnir features a lightweight logic for reasoning about error bounds in noisy quantum programs, based on the (ρ,δ)-diamond norm metric. Furthermore, our experimental results show that Gleipnir is able to efficiently generate tight error bounds for real-world quantum programs with 10 to 100 qubits, and can be used to evaluate the error mitigation performance of quantum compiler transformations.

Tao, Runzhou↗
DOE OSTI2025

Summary Report Of The FY25 Reactor Physics Verification And Validation Exercises In The Advanced Reactor Technologies - Gas-cooled Reactor Program

Valdiation and verification of numerical tools is critical for ensuring reasonable predictions for design scoping, licensing, and safety analsyis. In this report, two reactor physics verification and validation exercises are presented. The first of these exercises focuses on burnup analysis with data from the Advanced Gas Reactor (AGR) program. Simulations are performed with Monte Carlo N-Particle (MCNP) and are compared with the experimental measurements for the AGR 1 and 2 experiments that utilize both UCO and UO2 fuel. The second exercises utilizes data from the HTR-Proteus experiments to perform reactor physics validation. Specifications of the experimental facility are provdied, along with a demonstration of initial modeling efforts in Serpent for one of the determistic packing experiments. Both cases are part of the Generation-IV international forum (GIF) Very High-Temperature Reactor (VHTR) Computational Methods, Validation, and Benchmarking (CMVB) program, an international collaborative organization dedicated to the verification and validation of High-Temperature Gas-Cooled Reactor (HTGR) analysis. Participation in the CMVB allows the US Department of Energy (DOE) to leverage these existing validation activities to provide extra value through benchmarking activities with other CMVB members.

and Benchmarking (CMVB) program↗
DOE OSTI2013

Role of Congress in the High Level Radioactive Waste Odyssey: The Wisdom and Will of the Congress - 13096

Congress has had a dual role with regard to high level radioactive waste, being involved in both its creation and its disposal. A significant amount of time has passed between the creation of the nation's first high level radioactive waste and the present day. The pace of addressing its remediation has been highly irregular. Congress has had to consider the technical, regulatory, and political issues and all have had specific difficulties. It is a true odyssey framed by an imperative and accountability, by a sense of urgency, by an ability or inability to finish the job and by consequences. Congress had set a politically acceptable course by 1982. However, President Obama intervened in the process after he took office in January 2009. Through the efforts of his Administration, by the end of 2012, the US government has no program to dispose of high level radioactive waste and no reasonable prospect of a repository for high level radioactive waste. It is not obvious how the US government program will be reestablished or who will assume responsibility for leadership. The ultimate criteria for judging the consequences are 1) the outcome of the ongoing NRC's Nuclear Waste Confidence Rulemaking and 2) the concomitant permissibility of nuclear energy supplying electricity from operating reactors in the US. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2025

Summary Report Of The FY25 Computational Fluid Dynamics Verification And Validation Exercises In The Advanced Reactor Technologies - Gas-cooled Reactor Program

Verification and Validation (V&V) of numerical tools is critical for ensuring reasonable predictions during design, safety analysis, and licensing. Recent work in the Advanced Reactor Technologies - Gas-cooled Reactor (ART-GCR) program has focused on V&V of common Computational Fluid Dynamics (CFD) tools that are used within the Untied States. This report presents an update on these CFD V&V activities. These Generation IV Forum (GIF) Very High Temperature Reactor (VHTR) Computational Methods, Validation, and Benchmarking (CMVB) is an international organization dedicated to the verification and validation of High Temperature Gas-Cooled Reactor (HTGR) simulation tools. Participation in the CMVB provides additional value to the V&V activities, as it allows for access to a wider range of data, and provides valuable benchmarking exercises. Three HTGR phenomena are targeted: Reactor Cavity Cooling System (RCCS) performance, core bypass flow, and lower plenum mixing. Simulations of the University of Wisconsin-Madison (UW-Madison) RCCS facilities are performed with Reynolds Averaged Navier-Stokes (RANS) in StarCCM+. Results are compared for both forced and natural convection conditions, with both exhibiting good agreement with experimental measurements. The Idaho National Laboratory (INL) matched index of refraction (MIR) and Korean Atomic Energy Research Institute (KAERI) bypass flow expeirments are used to validation CFD predictions of bypass flow. Simulations are performed with RANS in StarCCM+ and with Large Eddy Simulation (LES) in NekRS. Finally, preliminary simulations of the Institute of Nuclear and New Energy Technology (INET) lower plenum mixing facilities are presented. Initial work has developed models with LES, RANS, and porous media models. These preliminary models are presented and compared to each other to gauge differences in predictions with each of the three methods.

and Benchmarking (CMVB)↗
DOE OSTI2019

Panel Session 62: Progress on Deep Repository Programs Around the World

This panel session focused on the progress of deep repository programs, worldwide. While efforts on a deep geological repository for SNF/UNF and HLW in the USA were terminated in 2010, several other repository programs continue to make considerable progress and deserve to be recognized. Panelists were invited from national, multi-national, and international repository programs and organizations to report upon the status and future as well as the perceived reasons underlying the success and the failure of components of their respective repository program. This panel provided a forum for interested parties to present, exchange, and take advantage of, as appropriate, repository progress, challenges, concepts/designs and other lessons learned around the world, including site characterization, site selection, research and development, licensing, construction, operation, and public acceptance and participation. Presentations proposed include: 1 - Cigeo (French Deep Geological Repository Project) update 2018 (Daniel Delort, Andra (France)); 2 - Progress on Deep Geological Repository Programs Around the World (Bruce McKirdy, Radioactive Waste Management (United Kingdom)); 3 - Geological disposal facility in Belgium (Didier Leonard, ONDRAF/NIRAS (Belgium))

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2020

Panel Session 89: Progress on Deep Repository Around the World

This panel focused on the progress of deep repository programs, worldwide. While efforts on a deep geological repository for SNF/UNF and HLW in the USA were terminated in 2010, several other repository programs continue to make considerable progress 10 and deserve to be recognized. Panelists from national, multi-national, and international repository programs and organizations reported on the status and future plans as well as the perceived reasons underlying the success and the failure of components of their respective repository program. This session provided a forum for interested parties to present, exchange, and take advantage of, as appropriate, repository progress, challenges, concepts/designs and other lessons learned around the world, including site characterization, site selection, research and development, licensing, construction, operation, and public acceptance and participation. Panelists with presentations: Switzerland's Geological Repository Program for Radioactive Waste (Tim Vietor); Update on NWMO's Progress in Implementing Canada's Plan (Sarah Hirschorn); Cigeo Project Progress and Next Milestones (Corinne Bauer)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2012

Extending quantum operations

For a given set of input-output pairs of quantum states or observables, we ask the question whether there exists a physically implementable transformation that maps each of the inputs to the corresponding output. The physical maps on quantum states are trace-preserving completely positive maps, but we also consider variants of these requirements. We generalize the definition of complete positivity to linear maps defined on arbitrary subspaces, then formulate this notion as a semidefinite program, and relate it by duality to approximative extensions of this map. This gives a characterization of the maps which can be approximated arbitrarily well as the restriction of a map that is completely positive on the whole algebra, also yielding the familiar extension theorems on operator spaces. For quantum channel extensions and extensions by probabilistic operations we obtain semidefinite characterizations, and we also elucidate the special case of Abelian inputs or outputs. Finally, revisiting a theorem by Alberti and Uhlmann, we provide simpler and more widely applicable conditions for certain extension problems on qubits, and by using a semidefinite programming formulation we exhibit counterexamples to seemingly reasonable but false generalizations of the Alberti-Uhlmann theorem.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2012

Year 2 Final Report - Protein Function Prediction Platform (v.0.5)

Upon completion of our second year of development in a 3-year development cycle, we have completed a prototype protein structure-function annotation and function prediction system: Protein Function Prediction (PFP) platform (v.0.5). We have met our milestones for Years 1 and 2 and are positioned to continue development in completion of our original statement of work, or a reasonable modification thereof, in service to DTRA Programs involved in diagnostics and medical countermeasures research and development. The PFP platform is a multi-scale computational modeling system for protein structure-function annotation and function prediction. As of this writing, PFP is the only existing fully automated, high-throughput, multi-scale modeling, whole-proteome annotation platform, and represents a significant advance in the field of genome annotation (Fig. 1). PFP modules perform protein functional annotations at the sequence, systems biology, protein structure, and atomistic levels of biological complexity (Fig. 2). Because these approaches provide orthogonal means of characterizing proteins and suggesting protein function, PFP processing maximizes the protein functional information that can currently be gained by computational means. Comprehensive annotation of pathogen genomes is essential for bio-defense applications in pathogen characterization, threat assessment, and medical countermeasure design and development in that it can short-cut the time and effort required to select and characterize protein biomarkers.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2016

Laboratory Experiments and Modeling for Interpreting Field Studies of Secondary Organic Aerosol Formation Using an Oxidation Flow Reactor

This grant was originally funded for deployment of a suite of aerosol instrumentation by our group in collaboration with other research groups and DOE/ARM to the Ganges Valley in India (GVAX) to study aerosols sources and processing. Much of the first year of this grant was focused on preparations for GVAX. That campaign was cancelled due to political reasons and with the consultation with our program manager, the research of this grant was refocused to study the applications of oxidation flow reactors (OFRs) for investigating secondary organic aerosol (SOA) formation and organic aerosol (OA) processing in the field and laboratory through a series of laboratory and modeling studies. We developed a gas-phase photochemical model of an OFR which was used to 1) explore the sensitivities of key output variables (e.g., OH exposure, O 3 , HO 2 /OH) to controlling factors (e.g., water vapor, external reactivity, UV irradiation), 2) develop simplified OH exposure estimation equations, 3) investigate under what conditions non-OH chemistry may be important, and 4) help guide design of future experiments to avoid conditions with undesired chemistry for a wide range of conditions applicable to the ambient, laboratory, and source studies. Uncertainties in the model were quantified and modeled OH exposure was compared to tracer decay measurements of OH exposure in the lab and field. Laboratory studies using OFRs were conducted to explore aerosol yields and composition from anthropogenic and biogenic VOC as well as crude oil evaporates. Various aspects of the modeling and laboratory results and tools were applied to interpretation of ambient and source measurements using OFR. Additionally, novel measurement methods were used to study gas/particle partitioning. The research conducted was highly successful and details of the key results are summarized in this report through narrative text, figures, and a complete list of publications acknowledging this grant.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

Creating an Interprocedural Analyst-Oriented Data Flow Representation for Binary Analysts (CIAO)

National security missions require understanding third-party software binaries, a key element of which is reasoning about how data flows through a program. However, vulnerability analysts protecting software lack adequate tools for understanding data flow in binaries. To reduce the human time burden for these analysts, we used human factors methods in a rolling discovery process to derive user-centric visual representation requirements. We encountered three main challenges: analysis projects span weeks, analysis goals significantly affect approaches and required knowledge, and analyst tools, techniques, conventions, and prioritization are based on personal preference. To address these challenges, we initially focused our human factors methods on an attack surface characterization task. We generalized our results using a two-stage modified sorting task, creating requirements for a data flow visualization. We implemented these requirements partially in manual static visualizations, which we informally evaluated, and partially in automatically generated interactive visualizations, which have yet to be integrated into workflows for evaluation. Our observations and results indicate that 1) this data flow visualization has the potential to enable novel code navigation, information presentation, and information sharing, and 2) it is an excellent time to pursue research applying human factors methods to binary analysis workflows.

42 ENGINEERING↗
DOE OSTI2019

Abstract Machine Models and Proxy Architectures for Exascale Computing

To achieve exascale computing, fundamental hardware architectures must change. The most significant consequence of this assertion is the impact on the scientific and engineering applications that run on current high performance computing (HPC) systems, many of which codify years of scientific domain knowledge and refinements for contemporary computer systems. In order to adapt to exascale architectures, developers must be able to reason about new hardware and determine what programming models and algorithms will provide the best blend of performance and energy efficiency into the future. While many details of the exascale architectures are undefined, an abstract machine model is designed to allow application developers to focus on the aspects of the machine that are important or relevant to performance and code structure. These models are intended as communication aids between application developers and hardware architects during the co-design process. We use the term proxy architecture to describe a parameterized version of an abstract machine model, with the parameters added to elucidate potential speeds and capacities of key hardware components. These more detailed architectural models are formulated to enable discussion between the developers of analytic models and simulators and computer hardware architects. They allow for application performance analysis and hardware optimization opportunities. In this report our goal is to provide the application development community with a set of models that can help software developers prepare for exascale. In addition, through the use of proxy architectures, we can enable a more concrete exploration of how well new and evolving application codes map onto future architectures. This second version of the document addresses system scale considerations and provides a system-level abstract machine model with proxy architecture information.

97 MATHEMATICS AND COMPUTING↗