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Systems biology markup language (SBML) level 3 package: multistate, multicomponent and multicompartment species, version 1, release 2

Rule-based modeling is an approach that permits constructing reaction networks based on the specification of rules for molecular interactions and transformations. These rules can encompass details such as the interacting sub-molecular domains and the states and binding status of the involved components. Conceptually, fine-grained spatial information such as locations can also be provided. Through “wildcards” representing component states, entire families of molecule complexes sharing certain properties can be specified as patterns. This can significantly simplify the definition of models involving species with multiple components, multiple states, and multiple compartments. The systems biology markup language (SBML) Level 3 Multi Package Version 1 extends the SBML Level 3 Version 1 core with the “type” concept in the Species and Compartment classes. Therefore, reaction rules may contain species that can be patterns and exist in multiple locations. Multiple software tools such as Simmune and BioNetGen support this standard that thus also becomes a medium for exchanging rule-based models. This document provides the specification for Release 2 of Version 1 of the SBML Level 3 Multi package. No design changes have been made to the description of models between Release 1 and Release 2; changes are restricted to the correction of errata and the addition of clarifications.

59 BASIC BIOLOGICAL SCIENCES↗

Documentation of the LLNL, TAFB and TSL Micro-Computed-Tomography Systems

This document details the microCT data collection systems in use at the Transportation Security Laboratory, Lawrence Livermore National Laboratory, and Tyndall Air Force Base for homemade explosive characterization. X-ray source, detector, and motional control hardware are specified as well as specimen platforms, containers, and reference material types. Most of the details on the LLNL and Tyndall systems are derived from References 2 and 3. The steps that constitute the raw data processing and CT reconstruction are also recorded. Sources for further information on the processing, and technical subsystems, are given in the Section 3 References.

47 OTHER INSTRUMENTATION↗

Electron Cloud in Steel Beam Pipe vs Titanium Nitride Coated and Amorphous Carbon Coated Beam Pipes in Fermilab's Main Injector

This paper documents the use of four retarding field analyzers (RFAs) to measure electron cloud signals created in Fermilab’s Main Injector during 120 GeV operations. The first data set was taken from September 11, 2009 to July 4, 2010. This data set is used to compare two different types of beam pipe that were installed in the accelerator. Two RFAs were installed in a normal steel beam pipe like the rest of the Main Injector while another two were installed in a one meter section of beam pipe that was coated on the inside with titanium nitride (TiN). A second data run started on August 23, 2010 and ended on January 10, 2011 when Main Injector beam intensities were reduced thus eliminating the electron cloud. This second run uses the same RFA setup but the TiN coated beam pipe was replaced by a one meter section coated with amorphous carbon (aC). This section of beam pipe was provided by CERN in an effort to better understand how an aC coating will perform over time in an accelerator. The research consists of three basic parts: (a) continuously monitoring the conditioning of the three different types of beam pipe over both time and absorbed electrons (b) measurement of the characteristics of the surrounding magnetic fields in the Main Injector in order to better relate actual data observed in the Main Injector with that of simulations (c) measurement of the energy spectrum of the electron cloud signals using retarding field analyzers in all three types of beam pipe.

Backfish, Michael↗

Fuel Motion Monitoring System at TREAT – FY2017 Instrumentation Summary

This document is a report summarizing FY2017 efforts related to the Transient Reactor Test Facility (TREAT) Fuel Motion Monitoring System, "hodoscope," refurbishment campaign. TREAT is an air-cooled, graphite-moderated, heterogeneous test facility designed to evaluate reactor fuels and structural materials under conditions that simulate various types of transient overpower and under-cooling situations in a nuclear reactor. Fuel meltdowns, metal-water reactions, thermal interaction between overheated fuel and coolant, and the transient behavior of ceramic fuel for high-temperature systems can be studied. A key instrument that monitors fuel motion as these events take place is the fast neutron hodoscope. The hodoscope is designed to allow for pre-, during-, and post- transient imaging of fuel within a test loop in the center of the reactor core. The preferred technique for imaging is detection of fast neutrons produced by fission in the test fuel, travelling unmoderated through an empty row of core fuel assemblies and then through a multi-slot collimator to a 360-detector array. Due to the age of the instrument, a refurbishment of the hodoscope’s fast neutron detection capability is necessary to support real-time, fuel-position experimental data collection. One particular challenge in this regard is related to the refurbishment of the fast-neutron-sensing detector elements in the detector array. This report summarizes major activities and accomplishments related to the FMMS refurbishment in FY2017. Of particular note was work related to identifying options for new proton recoil scintillator wafer and initial examination of the TREAT proton recoil proportional counter detectors.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Continuous Reliability Enhancement for Wind (CREW). Program Update

Sandia's Continuous Reliability Enhancement for Wind (CREW) Program is a follow on project to the Wind Plant Reliability Database and Analysis Program. The goal of CREW is to characterize the reliability performance of the US fleet to serve as a basis for improved reliability and increased availability of turbines. This document states the objectives of CREW and describes how data collected for CREW will be used in analysis. A critical aspect to the success of the CREW project is data input from participating owner/operators. The level of detail and the quality of input data provided dictates the type of analysis that can be accomplished. Options for analysis range from high level availability summaries to detailed analysis of failure modes for individual equipment items. Specific types of input data are identified followed by samples of the type of output that can be expected along with a discussion of benefits to the user community.

17 WIND ENERGY↗

Sandia National Laboratories Ecosystem for Open Science: Metadata Schema v0.2 Description.

The Ecosystem for Open Science (eOS) initiative was established in 2019. Its objective is improving openness and sharing of data and information across Defense Nuclear Nonproliferation (DNN) Research and Development (R&D) activities. To support this initiative, the eOS team at Sandia National Laboratories (SNL) developed metadata and data standards and proposed a machine-readable metadata schema. The nuclear explosion monitoring field was selected as a focus area due to its the wide range of pertinent phenomenologies.We developed the DCAT-eOS-AP metadata schema extending the Data Catalog Vocabulary version 2 (DCATv2) standard using an application profile (AP), to fit the needs of multi-disciplinary NA-22 projects. The DCAT-eOS-AP metadata schema describes data at different levels of granularity ranging from general descriptions to more domain-specific granular metadata. Its implementation and serialization is flexible with the ability to include new file or data types. Thus, it will scale with the ever-increasing data management needs of government research. Due to the multitude of phenomenologies represented in the DCAT-eOS-AP schema, we anticipate that it will be easily extensible to various projects across many DOE mission areas. This document describes data management challenges faced within the DNN R&D portfolio and provides insight on how metadata and data standards/guidelines combined with a comprehensive metadata schema can add value to programs throughout the Department of Energy (DOE). It reviews the importance of metadata standards, FAIR (Findability, Accessibility, Interoperability, and Reusability) data principles, and metadata schemas. Additionally, it summarizes input from subject matter experts (SME) at SNL and other National Laboratories that resulted in metadata and data standards/guidelines encompassing domains relevant to NA-22 projects. Finally, we discuss the DCAT-eOS-AP metadata development. Implementation recommendations and future development directions are included for those keen on adopting the DCAT-eOS-AP metadata schema.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

History and State of the Art in Advanced Thermal Protection Systems

This report documents the current state of the art of thermal protection systems (TPS) relevant to missile application materials and MTCR control language. The information is intended to provide data on current TPS for determining the current state of development and identifying potential research directions. Various vehicle configurations and types of TPS are described, including the evolution of materials and systems. Vehicle configurations such as high drag rocket and capsule systems and low-drag air-breathers are discussed. TPS are complex, transitioning from often very low temperatures to temperatures exceeding 3000°C and heat fluxes of up to 30,000 W/cm 2 . They can take the form of blankets, sheets, tiles and fabricated rigid structures, and can be made from high temperature capable alloys, refractory metals, ceramics, ceramic matrix composites, ultra-high temperature ceramics, carbon-carbon composites or ablative carbonaceous materials. Current state of the art in TPS is based on materials any systems developed for the initial space program. TPS was upgraded to the point of the Space Shuttle development and has stagnated since them.

36 MATERIALS SCIENCE↗

Final Report on Characterization of Irradiated Sensors and Coupling Adhesive Bonds

This report summarizes characterization via scanning/transmission electron microscopy of the microstructures of the unirradiated and irradiated piezoelectric ultrasonic sensor/aluminum substrate assemblies using four commercially available inorganic coupling adhesives to bond two types of piezoelectric crystals to the substrates. The sample assemblies were irradiated in the PULSTAR reactor at NC State University and ultrasonic data was collected in-situ. ORNL LAMDA Laboratory capabilities were utilized to perform pre- and post-irradiation examination of the sensor assemblies. This document summarizes the PIE performed at the ORNL LAMDA laboratory. The results of the PIE described in this report are consistent with the ultrasonic data collected during irradiation – in particular, high temperature epoxy adhesive seemed to provide the best coupling as compared to the refractory ceramic adhesives. It was determined that the quality of the sensor-adhesive-substrates governed the ultrasonic performance of the sensors. It was also apparent that irradiation did not significantly affect bond quality, which is also supported by the ultrasonic data collected during irradiation. A more comprehensive DOE NSUF Final Report including details of materials selection, sample fabrication, initial ultrasonic testing, irradiation and in-situ ultrasonic testing, positron annihilation lifetime spectroscopy and doppler broadening spectroscopy performed at EPRI and NC State University will be published at the conclusion of the project.

36 MATERIALS SCIENCE↗

Process research of non-CZ silicon material

Advanced processing techniques for non-CZ silicon sheet material that might improve the cost effectiveness of photovoltaic module production were investigated. Specifically, the simultaneous diffusion of liquid boron and liquid phosphorus organometallic precursors into n-type dendritic silicon web was examined. The simultaneous junction formation method for solar cells was compared with the sequential junction formation method. The electrical resistivity of the n-n and p-n junctions was discussed. Further research activities for this program along with a program documentation schedule are given.

Campbell, R. B.↗

Performance Measures for Aircraft Landings as a Function of Aircraft Dynamics

A theory of performance measurement for operator controlled systems is presented. The theory permits synthesis of a system performance measure which scores performance on successive data samples based on the impact of the sampled performance on the overall summary of performance. The development of measures for aircraft carrier landings for the glide path and angle of attack control channels is documented. While developing the performance measures, the measures used previously were evaluated and were found to lack the necessary discrimination capability. The previously used measure, the RMS of deviations from the glide path, can, for instance, provide identical scores for both satisfactory and unsatisfactory flight paths. Two types of performance measures developed for aircraft landings are described. Also, an argument is given for the need to test performance measures prior to their use. A suggested test of the measures is offered.

Connelly, E. M.↗

Activities of the Pilot Land Data System project

The University of Maryland's Remote Sensing Systems Laboratory submitted to NASA/Goddard an interim progress report on the work being conducted within its Pilot Land Data System IPLDS project. The Remote Sensing Systems Laboratory addressed the following tasks: (1) identify data types and data sources needed to describe the selected test sites in collaboration with Goddard's Hydrological Sciences Branch; (2) define the procedures necessary to access/acquire this data; (3) conduct meetings with the PLDS Systems Engineering Group to identify functional specification priorities for PLDS development; (4) assemble documentation on historical remotely sensed imagery and transfer of such information to the PLDS Data Management Group; (5) collect data identified by Goodard's Hydrological Sciences Branch for data set inventory in PLD; (6) develop a Workstation-PLDS system interface over high speed lines, (7) develop and test through a Phase 1 demonstration of a micro workstation to access PLDS; and (8) establish interdepartmental agreement of development of computer link for electronic access of water resources data from USGS.

Sircar, J. K.↗

Use of Plasma Actuators as a Moving-Wake Generator

The work documented in this report tests the concept of using plasma actuators as a simple and easy way to generate a simulated moving-wake and the disturbances associated with it in turbines. This wake is caused by the blades of the upstream stages of the turbine. Two types of devices, one constructed of arrays of NACA 0018 airfoils, and the one constructed of flat plates were studied. The airfoils or plates were equipped with surface mounted dielectric barrier discharge (DBD) plasma actuators, which were used to generate flow disturbances resembling moving-wakes. CTA hot-wire anemometry and flow visualization using a smoke-wire were used to investigate the wake independence at various spacings and downstream locations. The flat plates were found to produce better results than the airfoils in creating large velocity fluctuations in the free-stream flow. Different dielectric materials, plasma actuator locations, leading edge contours, angles of attack and plate spacings were investigated, some with positive results. The magnitudes of the velocity fluctuations were found to be comparable to existing mechanical moving-wake generators, thus proving the feasibility of using plasma actuators as a moving-wake generator.

Corke, Thomas C.↗

The Novel Charfuel® Coal Refining Process 18 TPD Pilot Plant Project for Co- Producing an Upgraded Coal Product, and Commercially Valuable Co- Products: Area of Interest #3 – Coal Beneficiation Pilot Plant Testing (Final Report)

Operation of Carbon Fuels, LLC’s (“CF”) existing, permitted 18 TPD pilot plant located in Golden, Colorado using two individually ranked (ASTM D 388) coal types (two campaigns), employing the novel Charfuel® coal refining process to produce an upgraded coal product and a number of high-valued organic and inorganic coproducts (for which there presently exists large commercial markets) in order to produce engineering and product data which will then be utilized toward the design of a commercial scale integrated facility (pre-feed document). Carbon Fuels, LLC has developed the Charfuel® Coal Refining Process which refines domestically abundant, raw coal (in the same manner as crude oil is refined) to produce the identical, high value co-products that are refined from crude oil. Thus, gasoline, jet fuel, “green diesel”, fuel oil, and marine fuels, as well as petrochemicals such as benzene, toluene, xylene, and methanol are refined from raw coal using this process. The Charfuel® Coal Refining Process is not a coal conversion process, like pyrolysis, or indirect liquefaction. Nor is it an alternative energy system. Rather it is a coal refining process that has the ability to economically produce products traditionally associated with the refining of crude oil but using only abundant, raw coal as the refinery feed stock. The Charfuel® Coal Refining Process is more economical than crude oil refining and is environmentally benign. Therefore, this value added process yields a return on investment well above 50% for a commercial facility. Furthermore, the Charfuel® process, unlike alternatives such as ethanol and hydrogen, can utilize the existing transportation, delivery, and other petroleum based systems. Hence, there is no need for new engines, pipelines, tankers, or product acceptance. As a result, the profitability of the process is increased. Objectives: (1) Operation of the integrated 18 tpd pilot plant, using two coal types (ranks); (2) Demonstration of process flexibility in being able to produce different products (gas, liquid, and char), as well as determination of operating parameters for identifying scale up criteria for two coal types (ranks); (3) Generation of engineering and design information (process specifications) for use in designing a commercial scale plant (scale-up); (4) Determination of important environmental issues surrounding the process and the products such as fate of trace elements (mercury and other heavy metals) and distributions of SO2, NOx, and CO 2 by analysis of effluent streams; (5) Production of sufficient product to allow reliable commercial economic evaluation of both the refined coal product and the coproducts; and, (6) Assessment of longer-term reliability of unit operations. Period 1: reconfiguration of the 18 TPD plant to meet specific FOA requirements and to qualify the facility for operation; and, Period 2: operation of the 18 TPD plant for two campaigns using two coals types (ranks) which are widely commercially used and abundant - the first being a subbituminous (Powder River Basin (“PRB”)) coal, and the second a bituminous (Illinois #6) coal.

01 COAL, LIGNITE, AND PEAT↗

Energy Services Interface: Requirements Document

This energy services interface (ESI) requirements document represents a process step in the path for creating an ESI specification, which will describe the technical characteristics of an ESI. This document outlines the concepts that need to be covered in the ESI specification, such as principal functions of the ESI, grid services communicated through the ESI, and the ESI lifecycle. It provides context for the Department of Energy’s (DOE’s) Grid Modernization Laboratory Consortium (GMLC) to engage industry participants in the development of the ESI specification. To do this, it describes the desired contents of the ESI specification and provides examples of the type of material that needs to be included in it. The purpose of the ESI specification is to define the requirements that are to be addressed in information and communications technology (ICT) interface standards for enabling the integration of a facility containing responsive distributed energy resources (DER facility) to an electric system consistent with the fundamental ESI principles. In this context, a DER facility may consist of a single DER with a communicating controller or may be as complex as a microgrid campus with several buildings and many DERs. The ESI specification is not a technical interface standard, but the requirements in the specification can be used to check that existing, augmented, or new interface standards meet the interoperability requirements of the ESI concept, which is explained further in this document. In this way, the ESI specification can be used to guide standards advancement work in multiple standards development organizations. To explain the scope of the ESI specification, this ESI requirements document provides examples of situations (or illustrative applications) for using an ESI to coordinate DER flexibility for grid operations. These examples originate from foundational work for describing common grid-DER service agreements that are anticipated to be supported using this interface.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Geospatial Data from the Alpine Treeline Warming Experiment (ATWE) on Niwot Ridge, Colorado, USA

This is a collection of all GPS- and computer-generated geospatial data specific to the Alpine Treeline Warming Experiment (ATWE), located on Niwot Ridge, Colorado, USA. The experiment ran between 2008 and 2016, and consisted of three sites spread across an elevation gradient. Geospatial data for all three experimental sites and cone/seed collection locations are included in this package. –––––––––––––––––––––––––––––––––––––––––––––––––––––––––––––––––––––––––––––––––––––––––––Geospatial files include cone collection, experimental site, seed trap, and other GPS location/terrain data. File types include ESRI shapefiles, ESRI grid files or Arc/Info binary grids, TIFFs (.tif), and keyhole markup language (.kml) files. Trimble-imported data include plain text files (.txt), Trimble COR (CorelDRAW) files, and Trimble SSF (Standard Storage Format) files. Microsoft Excel (.xlsx) and comma-separated values (.csv) files corresponding to the attribute tables of many files within this package are also included. A complete list of files can be found in this document in the “Data File Organization” section in the included Data User's Guide. Maps are also included in this data package for reference and use. These maps are separated into two categories, 2021 maps and legacy maps, which were made in 2010. Each 2021 map has one copy in portable network graphics (.png) format, and the other in .pdf format. All legacy maps are in .pdf format. .png image files can be opened with any compatible programs, such as Preview (Mac OS) and Photos (Windows). All GIS files were imported into geopackages (.gpkg) using QGIS, and double-checked for compatibility and data/attribute integrity using ESRI ArcGIS Pro. Note that files packaged within geopackages will open in ArcGIS Pro with “main.” preceding each file name, and an extra column named “geom” defining geometry type in the attribute table. The contents of each geospatial file remain intact, unless otherwise stated in “niwot_geospatial_data_list_07012021.pdf/.xlsx”. This list of files can be found as an .xlsx and a .pdf in this archive.As an open-source file format, files within gpkgs (TIFF, shapefiles, ESRI grid or “Arc/Info Binary”) can be read using both QGIS and ArcGIS Pro, and any other geospatial softwares. Text and .csv files can be read using TextEdit/Notepad/any simple text-editing software; .csv’s can also be opened using Microsoft Excel and R. .kml files can be opened using Google Maps or Google Earth, and Trimble files are most compatible with Trimble’s GPS Pathfinder Office software. .xlsx files can be opened using Microsoft Excel. PDFs can be opened using Adobe Acrobat Reader, and any other compatible programs. A selection of original shapefiles within this archive were generated using ArcMap with associated FGDC-standardized metadata (xml file format). We are including these original files because they contain metadata only accessible using ESRI programs at this time, and so that the relationship between shapefiles and xml files is maintained. Individual xml files can be opened (without a GIS-specific program) using TextEdit or Notepad. Since ESRI’s compatibility with FGDC metadata has changed since the generation of these files, many shapefiles will require upgrading to be compatible with ESRI’s latest versions of geospatial software. These details are also noted in the “niwot_geospatial_data_list_07012021” file.

54 ENVIRONMENTAL SCIENCES↗

Design application and development of spacecraft in LEO utilizing LDEF results

In general, the results from the Long Duration Exposure Facility (LDEF) have provided much useful information on material sensitivity in the low-Earth orbit (LEO) environment. This is particularly true for selected materials such as thermal control coatings, composites, polymers, fasteners and solar cells. However, LDEF material sensitivity data for other materials like glasses, glass coatings, lubricants, adhesives and seal materials were limited. Some of this important LDEF material sensitivity data has not yet been addressed in detail at the LDEF meetings. The type of material information needed in the design and development of a new spacecraft in LEO depends to a large extent on program phase. In early program phases it is only necessary to have material sensitivity data to determine what materials may or may not work. Later program phases require details on the material strength, optical properties, and/or other long term survivability requirements for materials in LEO. Unfortunately, documentation of exposure results for many materials sensitivity experiments that flew on LDEF has not yet been summarized in a convenient form for use by multiple users. Documentation of this data in a form convenient for scientists, engineers as well as technicians remains a significant area of concern for the aerospace industry. Many of the material experiments that flew on LDEF were only designed to measure material sensitivity for one year in an LEO environment. However, some materials expected to survive one year simply did not survive the 5.8 years that LDEF eventually remained in orbit. Therefore the survivability of several materials in an LEO environment was determined by default. Most of the LDEF materials experiments were not designed to establish long term material survivability data. This long term material survivability data is particularly useful in later program phases of spacecraft development. The lack of more controlled materials experiments to determine long term material survivability was one of the major limitations of many LDEF experiments. The identified need for this critical information on the long term survivability offers a challenge to possible future LDEF type experiments.

Rauch, George B., Jr.↗

TRACG benchmark study: 2015 Fermi thermal-hydraulic instability event

On March 19, 2015, the Boiling Water Reactor (BWR) Fermi 2 (referred to hereafter as Fermi), located in Michigan, U.S., experienced a scram initiated by the Oscillation Power Range Monitor (OPRM) system. The plant had been operating in Single Loop Operation (SLO) for approximately 10 minutes before the scram occurred. During this time, the plant operating conditions reached a region within the power/flow (P/F) map susceptible to coupled neutronic/thermal-hydraulic (T-H) instabilities. Limited code benchmarking is available in literature for T-H Instability (THI) transients occurring in plants operating at SLO conditions due to scarce plant data for this type of operational condition. This study aims to model and benchmark the THI event at SLO conditions using TRACG, the GE Hitachi (GEH) proprietary best-estimate transient system code. The TRACG model was benchmarked by comparing the results with measured plant data, such as the total reactor power and core flow, from the event. Additionally, to evaluate the inherent stability of the plant at different P/F points, Decay Ratio (DR) calculations were performed. The capability of TRACG for calculating DRs is well documented, and it has also been approved by the U.S. Nuclear Regulatory Commission (NRC) as part of ESBWR TRACG stability licensing topical reports. The results of TRACG DRs were compared to the GEH best-estimate frequency domain code ODYSY, which is the current Fermi licensing basis code for reload analysis DR calculations.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Clinicians’ and Pharmacists’ Reported Implementation of Vaccination Practices for Adults

Introduction: Despite the proven effectiveness of immunization in preventing morbidity and mortality, adult vaccines remain underutilized. The objective of this study was to describe clinicians’ and pharmacists’ self-reported implementation of the Standards for Adult Immunization Practice (“the Standards”; i.e., routine assessment, recommendation, and administration/referral for needed vaccines, and documentation of administered vaccines, including in immunization information systems). Methods: Two Internet panel surveys (one among clinicians and one among pharmacists) were conducted during February–March 2017 and asked respondents about their practice’s implementation of the Standards. T-tests assessed associations between clinician medical specialty, vaccine type, and each component of the Standards (March–August 2017). Results: Implementation of the Standards varied substantially by vaccine and provider type. For example, >80.0% of providers, including obstetrician/gynecologists and subspecialists, assessed for and recommended influenza vaccine. However, 24.3% of obstetrician/gynecologists and 48.9% of subspecialists did not stock influenza vaccine for administration. Although zoster vaccine was recommended by >89.0% of primary care providers, <58.0% stocked the vaccine; by contrast, 91.6% of pharmacists stocked zoster vaccine. Vaccine needs assessments, recommendations, and stocking/referrals also varied by provider type for pneumococcal; tetanus, diphtheria, acellular pertussis; tetanus diphtheria; human papillomavirus; and hepatitis B vaccines. Conclusions: This report highlights gaps in access to vaccines recommended for adults across the spectrum of provider specialties. Greater implementation of the Standards by all providers could improve adult vaccination rates in the U.S. by reducing missed opportunities to recommend vaccinations and either vaccinate or refer patients to vaccine providers.

60 APPLIED LIFE SCIENCES↗