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At least 937 records · Page 52

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DOE OSTI2014

Avoidable errors in deposited macromolecular structures: an impediment to efficient data mining

Whereas the vast majority of the more than 85 000 crystal structures of macromolecules currently deposited in the Protein Data Bank are of high quality, some suffer from a variety of imperfections. Although this fact has been pointed out in the past, it is still worth periodic updates so that the metadata obtained by global analysis of the available crystal structures, as well as the utilization of the individual structures for tasks such as drug design, should be based on only the most reliable data. Here, selected abnormal deposited structures have been analysed based on the Bayesian reasoning that the correctness of a model must be judged against both the primary evidence as well as prior knowledge. These structures, as well as information gained from the corresponding publications (if available), have emphasized some of the most prevalent types of common problems. The errors are often perfect illustrations of the nature of human cognition, which is frequently influenced by preconceptions that may lead to fanciful results in the absence of proper validation. Common errors can be traced to negligence and a lack of rigorous verification of the models against electron density, creation of non-parsimonious models, generation of improbable numbers, application of incorrect symmetry, illogical presentation of the results, or violation of the rules of chemistry and physics. Paying more attention to such problems, not only in the final validation stages but during the structure-determination process as well, is necessary not only in order to maintain the highest possible quality of the structural repositories and databases but most of all to provide a solid basis for subsequent studies, including large-scale data-mining projects. For many scientists PDB deposition is a rather infrequent event, so the need for proper training and supervision is emphasized, as well as the need for constant alertness of reason and critical judgment as absolutely necessary safeguarding measures against such problems. Ways of identifying more problematic structures are suggested so that their users may be properly alerted to their possible shortcomings.

model validation↗

DOE OSTI2018

Same-sign WW scattering at the LHC: can we discover BSM effects before discovering new states?

It is possible that measurements of vector boson scattering (VBS) processes at the LHC will reveal disagreement with Standard Model predictions, but no new particles will be observed directly. The task is then to learn as much as possible about the new physics from a VBS analysis carried within the framework of the Effective Field Theory (EFT). In this paper we discuss issues related to the correct usage of the EFT when the WW invariant mass is not directly accessible experimentally, as in purely leptonic W decay channels. Furthermore, strategies for future data analyses in case such scenario indeed occurs are proposed.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2012

Environmental Management System (EMS) Objectives & Targets: Annual Results Summary – FY2011

Sandia National Laboratories/New Mexico's (SNL/NM) Environmental Management System is the integrated approach for members of the workforce to identify and manage environmental risks. Each Fiscal Year (FY) SNL/NM performs an analysis to identify environmental aspects, and the environmental programs associated with them are charged with the task of routinely monitoring and measuring the objectives and targets that are established to mitigate potential impacts of SNL/NM's operations on the environment. An annual summary of the results achieved towards meeting established objectives and targets provides a connection to, and rational for, annually revised environmental aspects. The purpose of this document is to summarize the results achieved and documented in FY2011.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2012

Glycolic-Nitric Acid Flowsheet Demonstration of the DWPF Chemical Processing Cell with Matrix Simulants and Supernate

Savannah River Remediation (SRR) is evaluating changes to its current DWPF flowsheet to improve processing cycle times. This will enable the facility to support higher canister production while maximizing waste loading. Higher throughput is needed in the CPC since the installation of the bubblers into the melter has increased melt rate. Due to the significant maintenance required for the DWPF gas chromatographs (GC) and the potential for production of flammable quantities of hydrogen, reducing or eliminating the amount of formic acid used in the CPC is being developed. Earlier work at Savannah River National Laboratory has shown that replacing formic acid with an 80:20 molar blend of glycolic and formic acids has the potential to remove mercury in the SRAT without any significant catalytic hydrogen generation. This report summarizes the research completed to determine the feasibility of processing without formic acid. In earlier development of the glycolic-formic acid flowsheet, one run (GF8) was completed without formic acid. It is of particular interest that mercury was successfully removed in GF8, no formic acid at 125% stoichiometry. Glycolic acid did not show the ability to reduce mercury to elemental mercury in initial screening studies, which is why previous testing focused on using the formic/glycolic blend. The objective of the testing detailed in this document is to determine the viability of the nitric-glycolic acid flowsheet in processing sludge over a wide compositional range as requested by DWPF. This work was performed under the guidance of Task Technical and Quality Assurance Plan (TT and QAP). The details regarding the simulant preparation and analysis have been documented previously.

08 HYDROGEN↗

DOE OSTI2013

Environmental Management System (EMS) Objectives & Targets (Annual Results Summary – FY2012)

Vetter, Douglas Walter↗

DOE OSTI2014

Environmental management system objectives & targets results summary FY 2013

Sandia National Laboratories/New Mexico s (SNL/NM) Environmental Management System is the integrated approach for members of the workforce to identify and manage environmental risks. Each Fiscal Year (FY) SNL/NM performs an analysis to identify environmental aspects, and the environmental programs associated with them are charged with the task of routinely monitoring and measuring the objectives and targets that are established to mitigate potential impacts of SNL/NM s operations on the environment. An annual summary of the results achieved towards meeting established Sandia Corporation and SNL/NM Site-specific objectives and targets provides a connection to, and rational for, annually revised environmental aspects. The purpose of this document is to summarize the results achieved and documented in FY2013.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2016

Environmental Management System Objectives & Targets Results Summary - FY 2015.

Sandia National Laboratories (SNL) Environmental Management System is the integrated approach for members of the workforce to identify and manage environmental risks. Each Fiscal Year (FY) SNL performs an analysis to identify environmental aspects, and the environmental programs associated with them are charged with the task of routinely monitoring and measuring the objectives and targets that are established to mitigate potential impacts of SNL's operations on the environment. An annual summary of the results achieved towards meeting established Sandia Corporation and SNL Site-specific objectives and targets provides a connection to, and rational for, annually revised environmental aspects. The purpose of this document is to summarize the results achieved and documented in FY 2015.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2017

File format for normalizing radiological concentration exposure rate and dose rate data for the effects of radioactive decay and weathering processes

This report specifies the electronic file format that was agreed upon to be used as the file format for normalized radiological data produced by the software tool developed under this TI project. The NA-84 Technology Integration (TI) Program project (SNL17-CM-635, Normalizing Radiological Data for Analysis and Integration into Models) investigators held a teleconference on December 7, 2017 to discuss the tasks to be completed under the TI program project. During this teleconference, the TI project investigators determined that the comma-separated values (CSV) file format is the most suitable file format for the normalized radiological data that will be outputted from the normalizing tool developed under this TI project. The CSV file format was selected because it provides the requisite flexibility to manage different types of radiological data (i.e., activity concentration, exposure rate, dose rate) from other sources [e.g., Radiological Assessment and Monitoring System (RAMS), Aerial Measuring System (AMS), Monitoring and Sampling). The CSV file format also is suitable for the file format of the normalized radiological data because this normalized data can then be ingested by other software [e.g., RAMS, Visual Sampling Plan (VSP)] used by the NA-84’s Consequence Management Program.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2015

Environmental Management System (EMS) Objectives & Targets Annual Results Summary – FY 2014

Sandia National Laboratories/New Mexico’s (SNL/NM) Environmental Management System is the integrated approach for members of the workforce to identify and manage environmental risks. Each Fiscal Year (FY) SNL/NM performs an analysis to identify environmental aspects, and the environmental programs associated with them are charged with the task of routinely monitoring and measuring the objectives and targets that are established to mitigate potential impacts of SNL/NM’s operations on the environment. An annual summary of the results achieved towards meeting established Sandia Corporation and SNL/NM Site-specific objectives and targets provides a connection to, and rational for, annually revised environmental aspects. The purpose of this document is to summarize the results achieved and documented in FY 2014.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Mixed Precision xsdk Project. Final Report

Two main tasks have been performed in the past year as part of the Mixed Precision xsdk Project: analysis and development of mixed precision algorithms, and community engagement. Each is briefly discussed and work summarized.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

International Benchmarking: A Global Perspective of Workplace Drug and Alcohol Testing

Workplace drug and alcohol testing has been widely implemented in diverse industries and is designed to detect the use of and deter the influence of legal and illegal substances that would impair the ability to perform work that has significant security and safety implications. Across the globe, patterns of drug and alcohol use and abuse and the regulations controlling drug and alcohol use vary by location (e.g., regions, countries, etc.). The prevalence of workplace drug and alcohol testing and protection of individuals’ rights in the workplace similarly tend to exhibit contextual differences. With the advancements in drug-testing technologies and the recent issuance of guidance for additional testing matrices (e.g., oral fluid, hair, etc.) by the U.S. Department of Health and Human Services, gaining a global perspective on the current state of drug and alcohol testing practices and regulations is important for leveraging such advancements to improve the effectiveness of drug and alcohol testing. The U.S. Nuclear Regulatory Commission (NRC) tasked the Pacific Northwest National Laboratory (PNNL) fitness for duty (FFD) team to conduct a benchmarking analysis of international drug and alcohol testing regulations and programs to identify similarities and differences in workplace testing programs and the basis for any differences. The benchmarking study focuses on a policy analysis and benchmarking metrics comparison among different countries and regions. The policy analysis includes the following three types of relevant international and national policies relevant to drug and alcohol testing in the nuclear industry: 1. National drug and alcohol policy 2. Workplace drug and alcohol testing 3. FFD regulations for Nuclear Power Plants The international drug and alcohol benchmarking metrics focusses on the use of blood, breath, urine, hair, and oral fluid in testing; drug and drug metabolite cutoff values; point-of-collection testing devices; roadside testing methodologies; innovations in drug testing; and the extent of availability of such data. Gaining an understanding of workplace drug and alcohol testing in other countries as well as information about new testing methods, matrices, tools, and technologies that other countries have adopted provides NRC with international comparative information regarding the technical basis for such programs and methods as it relates to the protection of worker and public health and safety.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗

DOE OSTI2024

Augmented Human Analysis (AHA)

Radio frequency (RF) signal monitoring generally emphasizes intentionally generated signals, such as WiFi, Bluetooth, or cellular transmissions. However, electronic devices also produce unintended radiated emissions (UREs), which could also be useful in RF spectrum analysis. In either case, deriving intelligence from RF signals is typically a human-intensive process requiring significant domain knowledge. In the Augmented Human Analysis (AHA) project, we investigate the utility of dimensionally aligned signal projection (DASP) and machine learning (ML) algorithms for accelerating RF analysis workflows. We find that while DASP algorithms can indeed highlight signal characteristics relevant for classification tasks, the choice of algorithmic hyperparameters greatly affects performance. To address this challenge, we evaluate the quality of DASP outputs using the silhouette score, which measures how well data points cluster; high silhouette scores indicate good clustering, and thus good hyperparameter values. This approach is critical for machine learning pipelines as the DASP parameters cannot be directly optimized during model training. By identifying good DASP parameters, and thus good DASP outputs, as a preprocessing step, we can decrease the amount of effort required for downstream ML model training. We demonstrate our workflow using a dataset of UREs from common household devices, showing that even without the aid of ML, proper selection of DASP parameters enables clustering by device type.

42 ENGINEERING↗

DOE OSTI2022

Comparison of Motion Analysis Systems in Tracking Upper Body Movement of Myoelectric Bypass Prosthesis Users

Current literature lacks a comparative analysis of different motion capture systems for tracking upper limb (UL) movement as individuals perform standard tasks. To better understand the performance of various motion capture systems in quantifying UL movement in the prosthesis user population, this study compares joint angles derived from three systems that vary in cost and motion capture mechanisms: a marker-based system (Vicon), an inertial measurement unit system (Xsens), and a markerless system (Kinect). Ten healthy participants (5F/5M; 29.6 ± 7.1 years) were trained with a TouchBionic i-Limb Ultra myoelectric terminal device mounted on a bypass prosthetic device. Participants were simultaneously recorded with all systems as they performed standardized tasks. Root mean square error and bias values for degrees of freedom in the right elbow, shoulder, neck, and torso were calculated. The IMU system yielded more accurate kinematics for shoulder, neck, and torso angles while the markerless system performed better for the elbow angles. By evaluating the ability of each system to capture kinematic changes of simulated upper limb prosthesis users during a variety of standardized tasks, this study provides insight into the advantages and limitations of using different motion capture technologies for upper limb functional assessment.

42 ENGINEERING↗

DOE OSTI2017

Development of a systematic approach for safety assessment of PLD based equipment of I and C systems - 354

Nuclear power plants (NPPs) increasingly apply digital equipment for instrumentation and control (I and C) systems. During the life cycle of NPPs the operators, designers and manufactures are facing the need to replace or upgrade obsolete equipment or to implement new digital I and C systems. A relatively new challenge in this area is the deployment of programmable logic devices (PLDs) for the equipment of I and C systems. Regulatory approval for safety and safety related I and C systems demands confirmation of evidence that design as well as verification and validation (V and V) processes have ensured that the application of new equipment will fulfil safety and reliability requirements and its intended design function. The objective of the recent research project of GRS is developing a systematic approach for the assessment of PLD-based equipment in safety and safety-related I and C systems regarding the fulfilment of regulatory requirements and identification of undesired failure effects. A generic approach for the safety-oriented assessment of PLD-based equipment has been developed, based on the principles of a Plan-Do-Check-Act (PDCA) cycle. The approach comprises planning of the assessment, predefined analysis steps and methodologies, as well as required input information, criteria for decision making process, the tasks concerning identification of improvement potential and determining documentation. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2022

WECC Wide-Area Oscillation Assessment and Trending Study Report

This project, Wide-area Oscillation Analysis and Trending Study, is sponsored by the Office of Electricity (OE) of the Department of Energy (DOE) who tasked Northwest National Laboratory (PNNL) to conduct this research. Staff of Federal Energy Regulatory Commission (FERC) have been involved in the project as observers and have provided advisory comments and suggestions. The primary objective of this study is to assess whether there are significant trends in the wide-area oscillatory behavior with respect to the significant generation-mix changes brought by the increased penetration of RES in the WECC system. The work performed in this project is considered to be complimentary to previous work by NERC/industry and covers the aspects that have not been studied or trended before. The trending analysis presented in this report can serve as reference for future grid planning and operation of the WECC system. In this report, how the changes in the generation mix can impact the frequency and damping ratio (DR) of WECC wide-area oscillation modes has been studied. Thorough data-based and model-based analyses have been carried out to analyze the current trends and then extended to evaluate the oscillation behaviors of the future WECC system.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2015

Technology recommendations for pre-screening of IAEA swipe samples

Argonne and Oak Ridge National Laboratories have prepared an analysis of recommended, possible, and not recommended technologies for pre-screening and prioritizing IAEA swipes. The analytical techniques listed under the recommended technology list are the most promising techniques available to date. The recommended list is divided into two sections: Argonne’s recommended techniques and Oak Ridge’s recommended techniques. This list was divided based upon the expertise of staff in each subject area and/or the instrumentation available at each laboratory. The following section, titled Possible Techniques, is a list of analytical techniques that could be used for pre-screening and prioritizing swipes if additional instrumentation and effort were provided. These techniques are not necessarily top priority, but should not be discounted for future or expanded efforts. Lastly, a list of not recommended techniques is provided to outline the analytical methods and instrumentation that were investigated by each lab but deemed not suitable for this task. In addition to the recommendation list, a short procedure is provided outlining the steps followed for destructive analysis by the Network of Analytical Laboratories (NWAL) for determination of uranium concentrations, isotopic content of sample and swipe. Swipes generated for this project will be given to ORNL’s NWAL laboratory for analysis after analysis by other techniques at both laboratories.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗

DOE OSTI2012

SCWR Once-Through Calculations for Transmutation and Cross Sections

It is the purpose of this report to document the calculation of (1) the isotopic evolution and of (2) the 1-group cross sections as a function of burnup of the reference Super Critical Water Reactor (SCWR), in a format suitable for the Fuel Cycle Option Campaign Transmutation Data Library. The reference SCWR design was chosen to be that described in [McDonald, 2005]. Super Critical Water Reactors (SCWR) are intended to operate with super-critical water (i.e. H2O at a pressure above 22 MPa and a temperature above 373oC) as a cooling – and possibly also moderating – fluid. The main mission of the SCWR is to generate lower cost electricity, as compared to current standard Light Water Reactors (LWR). Because of the high operating pressure and temperature, SCWR feature a substantially higher thermal conversion efficiency than standard LWR – i.e. about 45% versus 33%, mostly due to an increase in the exit water temperature from ~300oC to ~500oC – potentially resulting in a lower cost of generated electricity. The coolant remains single phase throughout the reactor and the energy conversion system, thus eliminating the need for pressurizers, steam generators, steam separators and dryers, further potentially reducing the reactor construction capital cost. The SCWR concept presented here is based on existing LWR technology and on a large number of existing fossil-fired supercritical boilers. However, it was concluded in [McDonald, 2005], that: “Based on the results of this study, it appears that the reference SCWR design is not feasible.” This conclusion appears based on the strong sensitivity of the design to small deviations in nominal conditions leading to small effects having a potentially large impact on the peak cladding temperature of some fuel rods. “This was considered a major feasibility issue for the SCWR” [McDonald, 2005]. After a description of the reference SCWR design, the Keno V 3-D single assembly model used for this analysis, as well as the calculated results, are presented. Additionally, the follwing information, presented in the appendixes, is intended to provide enough guidance that a researcher repeating the same task in the future should be able to obtain a vector of nuclei and cross sections ready for insertion into the transmutation library without any need for further instructions: (1) Complete TRITON/KENO-V input used for the analysis; (2) Inputs and detailed description of the usage of the OPUS utility, used to postproces and to extract the nuclei concentrations for the transmutation library; (3) Inputs and detailed description of the usage of the XSECLIST utility, used to postproces and to extract the 1-group cross sections for the transmutation library; (4) Details of an ad-hoc utility program developed to sort the nuclei and cross sections for the transmutation library.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2015

Sampling and analysis of cyber media to determine whether it meets the definition of a hazardous waste - 15208

Sandia National Laboratories, New Mexico (SNL/NM) was tasked to support The Department of Energy (DOE) in the disposal of classified cyber media. Certain cyber media have lead and silver. Various cyber media types were identified because they may have a hazardous waste characteristic. The overall objective of this sampling effort is to obtain representative samples of specific types of cyber media and analyze those samples to collect data to determine definitively if the cyber media are hazardous waste. Ten different samples were obtained from the unclassified waste stream and shredded to meet the sampling criteria. The samples were shipped to an offsite analytical laboratory with a Chain of Custody. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗