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At least 991 records · Page 55

Distributed Energy Resource Visual Emulator: Phase 1

To help federal energy managers assess, monitor, and manage cybersecurity while achieving decarbonization, the National Renewable Energy Laboratory's Distributed Energy Resource Cybersecurity Framework (DER-CF) offers a comprehensive, web-based assessment tool focusing on cyber governance or policies, technical management, and physical security. The DER-CF currently presents users with a series of pertinent cybersecurity questions, which are used to generate a site-specific report and recommendations. This paper outlines a technical approach to integrate the DER-CF with another key asset—NREL's Advanced Research on Integrated Energy Systems (ARIES) Cyber Range—to visualize cybersecurity resilience and compliance and to enhance the usability and accessibility of the DER-CF. The result is a new tool called the Distributed Energy Resource Visual Emulator (DER-VE). Its development will include regular conversations with stakeholders to assess the effectiveness of these efforts, refine the visualization capability, and ensure its value to our partners. Phase 0 of the integration project was concluded in 2021. Phase 1, completed in 2022, has two components: The first is developing a working visualization of system compliance using the DER-CF, and the second is planning the design of a server application that takes input data from the DER-CF and creates a personal emulated environment of the user's system or a selected reference architect. Major components that were addressed in this phase are the DER-CF output, compliance visualization, data model, and compliance server design.

24 POWER TRANSMISSION AND DISTRIBUTION↗

COMBLE Radar b1 Processing: Corrections, Calibrations, and Processing Report

The U.S. Department of Energy’s (DOE) Atmospheric Radiation Measurement (ARM) user facility recently concluded its Cold-Air Outbreaks in the Marine Boundary Layer Experiment (COMBLE), with its campaign emphasis on marine boundary-layer clouds and mixed-phase clouds during cold-air outbreaks. The COMBLE campaign featured the deployment of the first ARM Mobile Facility (AMF1) to northern Scandinavia (Andenes, Norway), including its standard complement of ARM cloud radars. In keeping with user demands stemming from the previous AMF Cloud, Aerosol, and Complex Terrain Interactions (CACTI) field campaign in Argentina, a post-campaign radar mentor effort was initiated for COMBLE. This activity was intended to improve the usability of the ARM cloud radar data sets in response to overall demands for calibrated, corrected data sets for downstream studies and retrieval applications. In addition to the terrain complexities previously important to CACTI data sets (e.g., clutter designation and/or removal), COMBLE presented new challenges to existing ARM radar mentor capabilities. These included the extension of existing methodologies (e.g., relative calibration adjustment [RCA] target techniques) to frozen environments and the potential issues with their applicability when considering mixed-phase precipitation conditions. As in the previous CACTI documentation (Hardin et al. 2020), the overall calibration and conditioning process in ARM nomenclature is referred to as generating a “b1” datastream. For the radars, these “b1” standards refer to a datastream that has been calibrated (and cross-calibrated), with effort to deliver the highest-quality (well-characterized) data possible. The “b1” radar mentor reporting (this current document) is intended to detail (i) the status/quality of the original “a1” (raw) data sets during the COMBLE AMF campaign, (ii) the corrections and calibrations that are applied to generate the b1 datastreams available on ARM’s Data Discovery, and (iii) the details of the applied methods, e.g., how radar offset/calibration numbers were determined.

54 ENVIRONMENTAL SCIENCES↗

Baseline Fuel Fabrication Facility

PRO-RR is the research reactor focused program element of the broader Proliferation Resistance Optimization program (PRO-X) under the National Nuclear Safety Administration (NNSA) in the U.S. Department of Energy (DOE). PRO-X provides a framework for integrating proliferation resistance in nuclear system designs to minimize weapons usable nuclear materials (WUNM) production and diversion pathways while optimizing systems performance for peaceful use missions. PRO-RR applies the PRO-X mission objectives to research reactor system design. This document serves as one of the foundational documents for the PRO-RR-Fuel System Design technical team by documenting a baseline fuel fabrication facility to be used for further optimization studies. The PRO-RR-Fuel System Design technical team consists of subject matter experts from Argonne National Laboratory (Argonne) and Savannah River National Laboratory (SRNL). In order to develop specific strategies for fuel fabrication facilities to optimize proliferation resistance, performance, and safety, a baseline fuel fabrication facility design basis was developed. Having a baseline design basis allows for the qualitative and quantitative comparison of design choices in the optimization process. This report describes the baseline fuel fabrication facility and general optimization strategy. Chapter 2 describes the fuel system selected for examination, the fabrication process used as the baseline, a description of the model developed to track uranium utilization, and a generic floorplan of the fabrication facility. Chapter 3 describes the overarching optimization strategy that could be implemented for a fabrication facility.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

High-Nickel Cathode Materials for High-Energy, Long-Life, Low-Cost Lithium-Ion Batteries (Final Report)

The overall goal of this project is to produce Li-ion cells, which deliver at least 600 Wh kg -1 at the cathode level with usable lifetimes of at least 1,000 cycles or 15 years of storage (calendar life). A secondary goal of this project is to minimize the use of cobalt in the cathode, with the ultimate goal of eliminating cobalt entirely. To develop such a cathode, the University of Texas at Austin (UT Austin) team extensively investigated the structural, physical, and chemical properties of layered oxide materials. A panel of dopant elements were surveyed with an emphasis on identifying those, which impart electrochemical and thermal stability. Of those tested, Al and Mg showed the greatest performance improvements while still being easily incorporated into the cathode through simple alterations of the precursor coprecipitation method. Other dopants, such as Ta, Nb, B, and F significantly improved cathode performance, yet their mode of incorporation required additional processing which negated their use under scaled-up conditions. From this work, a first-generation cathode LiNi 0.85 Mn 0.075 Co 0.05 Al 0.02 Mg 0.005 O 2 (NMCAM-85) was produced and an initial set of 2 Ah cells was fabricated by Tesla Inc. These cells delivered 650 Wh kg -1 and a cycle life of just over 700 cycles. Further improvements were garnered through careful study of electrolyte additives. A tailored, ethylene carbonate (EC)-free electrolyte was developed, which improved capacity retention from 60% to 82% after 500 cycles in model LiNi 0.9 Mn 0.05 Al 0.05 O 2 (NMA-90) full cells. This study identified the additives fluoroethylene carbonate (FEC) and lithium difluorophosphate (LiPO 2 F 2 ) as beneficial additives, which were included in the electrolyte for the end-of-project cells. The UT Austin team developed a high-Ni layered oxide cathode LiNi 0.85 Mn 0.1 Al 0.05 Mg 0.005 O 2 (NMAM-85) capable of meeting the project goals. This cathode was synthesized in kilogram quantities and delivered to Tesla for fabrication into 2 Ah pouch cells for DOE testing. These large-format cells achieved 630 Wh kg -1 at the cathode level under the designated testing parameters, meeting the project goal with a completely cobalt-free cathode. The large-format cells are currently undergoing cycle life and calendar life evaluation at Idaho National Lab.

25 ENERGY STORAGE↗

Recent Code Developments/Improvements to SAM Multi-dimensional Flow Model

The System Analysis Module (SAM) is under development at Argonne National Laboratory as a modern system-level modeling and simulation tool for advanced non-light water reactor safety analyses. In addition to its conventional one-dimensional flow network module, the multi-dimensional flow model of SAM offers significant benefits to its end-users, including the U.S. NRC, who uses it to develop reference models for advanced reactor concepts. This report provides a summary of the recent progress achieved under DOE-NE’s Nuclear Energy Advanced Modeling and Simulation program in the continuous code development and improvements of the SAM code, specifically its multi-dimensional flow model. The improvements include enhancements to the physical model, code usability, addressing user feedback, and compliance with the SQA program standards that aim to enhance and maintain the quality of the software.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Survey of U.S. Research Reactor Auxiliary Facilities Used for Material Testing and Basic Neutron Science

A catalogue of and attributes of the Materials Irradiation and Testing facilities (MIF) and the Basic Neutron Science facilities (BSF) of auxiliary (AUX) facilities of research reactors are compiled. The survey of these facilities is drawn from the set of U.S. university and DOE research reactor facilities and should be considered as a reference point when comparing commonalities in international AUX facilities. The size and shielding capabilities of the facilities, the typical characterization equipment used, and the neutron flux and irradiation capabilities of the facilities are listed. Short descriptions of experimental activities and current practices are detailed for MIFs and BSFs. The attributes are important in consideration of the reconfiguration of the facilities for purposes other than stated mission, i.e., for proliferation of weapons-usable nuclear material (WUNM). An evaluation of the capacity for production rate of WUNM from neutron beams-on-targets or a sample that has been placed in an irradiation position for a period is provided. Further evaluation of reconfiguration of these MIF and BSF are recommended to refine the proliferation risks. Specifically, MIF hot cells and potential configurations, additional modeling of facility throughput and development of methods for determining levels of concern for MIF and BSF have all been identified as steps for refinement of determination of the risks associated with these facilities. Future work will focus on: 1. A model of projected throughput for different MIF and BSF configurations that will be used to provide a window of potential operational misuse for a facility and better understand the capability of production and the rate of processing for WUNM in these facilities. 2. A misuse study for various configurations of MIF hot cell layouts detailing capacity, specifications, shielding constraints for MIF operations, identification of a maximum shielding thickness, and reasonable need associated with each activity performed in a MIF. 3. Development of a rule of thumb rating system utilizing data gathered from previous reports to show levels of concern at a given power level, flux, and experiment set.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

NWGraph: A Library of Generic Graph Algorithms and Data Structures in C++20

The C++ Standard Library is a valuable collection of generic algorithms and data structures that improves the usability and reliability of C++ software. Graph algorithms and data structures are notably absent from the standard library, and previous attempts to fill this gap have not gained widespread adoption. With the new addition of ranges and concepts in C++20, the language has the mechanisms to cleanly support generic graph algorithms as operations on a range of ranges. This report presents NWGraph, a generic C++ graph library for expressing graph algorithms in a modern, composable, and extensible, aka generic, fashion.

97 MATHEMATICS AND COMPUTING↗

Accelerating Biomimetic Solar - Energy Harvesting: Mapping the Interaction Landscape of Plasmonic-Excitonic Hybrid Nanosystems (Final Report)

In general, excitonic and plasmonic nanoscale materials in close proximity show high potential for significant breakthroughs in energy related materials research. The interactions between these two kinds of materials result in coupled optical transitions (plexcitons), distinct from those of both the individual exciton and plasmon as well as from those of the sum of their constituents (synergistic effects). By linking together materials-research and physical-research approaches, this project contributes to a concerted approach on nanomaterials energy research. The project’s overall goal is to accelerate the development of well-defined plexcitonic model systems consisting of carefully engineered plasmonic and excitonic nanomaterial— essential for both gaining a fundamental understanding of plexcitonic nanomaterials and the development of novel design principles for biomimetic solar energy harvesting. During the 3-year project period and the terminal renewal with limited support for a 12-month period, we successfully synthesized and characterized (1) a robust excitonic nanomaterial and (2) a library of plasmonic nanoparticles as well as developed (3) a microfluidic platform for homogenous nanosynthesis as summarized below: (1) Robust Excitonic Nanomaterial. Supramolecular assemblies are Nature’s most successful material system for solar energy harvesting. However, photovoltaic devices based on artificial supramolecular assemblies continue to be stymied by disappointing efficiencies and poor stability. The conceptual failure may lie in current solar cell architectures, which rely on solidifying supramolecular assemblies as an ensemble into a solid matrix, neglecting the intrinsic fragility of the assemblies’ internal structure, thus disrupting or even destroying their delicate optoelectronic properties, that is, delicate Frenkel excitonic properties. Supramolecular assemblies may finally serve as usable light harvesting material systems for solar energy conversion technologies, only if they meet the following criteria: (a) Stability, that is, the fragile structure including its delicate Frenkel excitonic character needs to be stable, (b) Robustness, that is, resistant against elevated and fluctuating temperatures, and (c) Viability for device integration, that is, capable of being immobilized onto solid substrates. Here, by developing a nanocomposite via a tunable, cage-like scaffold design, we successfully provided stable supramolecular nanocomposites, that inhabit robust Frenkel excitons despite harming environmental conditions such as extreme heat stress. (2) Library of Plasmonic Nanoparticles. Naturally, current models describing plasmonic hybrid quantum states—plasmonic hybridizations—parallel those developed for molecular orbitals, equating individual plasmonic nanostructures with “atoms” and the plasmonic nanoassemblies with “molecules.” In analogy to organic synthesis, a suitably robust fabrication method would allow for “atom-like” manipulation of “molecule-like” plasmonic nanoassemblies; of high value for next-generation energy nanotechnologies. Despite this frequent comparison, current plasmonic nanoassembly fabrication methods favor top-down templating over wet-chemical synthesis, however, achieving precise control over nanostructure’s geometry and surface characteristics remain an art and a scientific challenge. The conceptual failure may lie in the current wet-chemical synthesis paradigm, as it relies on the accessibility of a multi-dimensional synthesis parameter space through limited, rather one-dimensional synthesis procedures by employing step-by-step approaches. Solution-based nanoarchitectonics for rational design of precisely built plasmonic nanoassemblies via solution-based fabrication may finally be possible only if multi-dimensional syntheses approaches are available that allow for comprehensive control over the plasmonic nanomaterials’ (a) Structural Properties and (b) Surface Properties. Here, by developing an innovative multidimensional 1,3-propanediol based polyol synthesis, we successfully provided control over the plasmonic building-block’s geometry (size and shape) together with its surface characteristics. Our results present a critical step toward the vision of a “periodic table-like” system for plasmonic materials based on straightforward wet-chemical syntheses for energy nanotechnologies. Developing deliberate modifications on this synthesis, we generated a library of plasmonic nanostructures covering the vast parameter space—opening the door for fundamental investigation of plexcitonic model systems. (3) Microfluidic Platform for Homogenous Nanosynthesis. Control over structural properties of plexcitonic nanocomposites remains a challenge due to current limitations in nanosynthesis techniques. Slight variations in nanostructure’s geometry impact their optoelectronic properties, demanding precise synthesis beyond the capabilities of solution-based (batch) synthesis processes. In contrast, the small, confined liquid volumes used in microfluidics—a reaction technique where the manipulation of fluids takes place in channels with dimensions of tens of micrometers—allows for homogenous synthesis conditions, providing excellent control of the reaction and, as a result, of the materials’ geopmetry and composition. However, thus far, the majority of plexcitonic systems has been developed via batch synthesis. Here, by successfully developing a two-channel microreactor, our microfluidic-supported synthesis approach combines the advantages of both microfluidics and batch platforms, allowing for precise spatio-temporal control over all synthesis parameters opening the possibility for homogenous nanosythnesis of well-defined plexcitonic model systems.

14 SOLAR ENERGY↗

Extension of Plant Dynamics Code Capabilities for Simulation of TerraPower Pascal Reactor

Argonne National Laboratory has been developing the Plant Dynamics Code (PDC) for design and transient analysis of supercritical carbon dioxide (sCO 2 ) Brayton cycles. In previous analyses with PDC, only indirect sCO 2 cycles, where the heat is being added through a heat exchanger, such as sodium-to-CO 2 HX, were analyzed. Under the U.S. Department of Energy Technology Commercialization Fund (TCF), Argonne cooperated with TerraPower to bring the Plant Dynamics Code to commercial market. The main focus of the TCF project is to extend the application base and the code usability by developing the capabilities to be able to simulate reactor systems with direct sCO 2 cycles. These new PDC capabilities have been developed in application to the TerraPower’s Pascal reactor concept. This report documents the Pascal reactor modeling with the PDC, including simulation of the Pascal split-expansion cycle, the development of the reactor module in the PDC, modeling of the Pascal’s shutdown heat removal system in PDC, and other updates to the code. The report also describes the results of the steady state and transient demonstration of the newly developed code features.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

VERA Integration in the NEAMS Workbench

The Virtual Environment for Reactor Applications (VERA) is a cutting edge simulation code suite used to solve complex multiphysics problems for nuclear reactors. VERA makes use of high performance computing (HPC) systems to solve large problems that were not historically tractable. While extensive work has been put into the usability of VERA, it still takes significant effort to build reactor models, ensure their correctness, properly execute the calculations, and conduct the necessary analysis of the results. This difficulty is common for many complex codes such as VERA. As part of the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program, the NEAMS Workbench has been developed and maintained. The goal of the NEAMS Workbench is to provide a single interface with which to execute a wide variety of physics codes, from building the input models to analyzing the results. This document serves as a manual detailing the current integration of VERA with the NEAMS Workbench and a guide for configuring Workbench to allow remote execution of VERA.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Inventory for Crystalline Silicon Module Recycling: Cooperative Research and Development (Final Report)

A critical challenge for the continued expansion of photovoltaics (PV) is to develop technically feasible, inexpensive and environmentally friendly practices for handling and recycling modules at the end of their usable life. The National Renewable Energy Laboratory (NREL) is requested by the Electric Power Research Institute (EPRI) to collect primary data regarding the environmental performance of currently operational PV module recycling facilities in Europe. Very little has been published regarding crystalline silicon (C-Si) module recycling. Thus, much effort will be needed in direct industry outreach, collection of information and other business intelligence strategies similar to NREL's approaches for developing cost models for PV manufacturing. The goal of this work effort is to produce a detailed inventory that accounts for physical (e.g., energy, water, materials) flows through each step of a C-Si recycling process. The inventory (a life cycle inventory, or LCI) shall be designed so that it can be extended to include an accounting of costs for each process step, inputs, etc. This work effort shall leverage prior LCI data collection NREL performed for the United States Department of Energy, Solar Energy Technologies Office, under the auspices of the U.S. contribution to International Energy Agency's Photovoltaics Power Systems (PVPS) Task 12 (Environmental Health and Safety), which SETO nominated NREL to chair. The primary purpose of this work effort is to augment the prior data collection to increase the sample size of manufacturers' primary data in the LCI.

14 SOLAR ENERGY↗

SCALE 6.2 Lattice Physics Performance Assessment

The US Nuclear Regulatory Commission relies on the lattice physics analysis capabilities of the SCALE code system to perform confirmatory licensing analyses. Either SCALE lattice physics code—TRITON/NEWT or Polaris—can be used to generate cross section data used by the PARCS nodal core simulator for full-core neutronics calculations. This report presents an assessment of the accuracy of SCALE lattice physics codes for preparation of lattice physics data that are used to support simulator codes such as the NRC’s PARCS, for UO 2 -mixed oxide (MOX)/Zr fueled light water reactor (LWR) analyses. Due to the nature of lattice physics calculations, critical reactor experiment benchmarks cannot be modeled in explicit detail in a lattice physics code. However, this limitation does not mean that these measurement data are not usable for lattice physics studies. Therefore, either geometry approximations or axial buckling must be implemented to determine the critical water height. These modeling limitations have led to development of a three-phase assessment strategy. In the first phase, selected critical experiment benchmarks are modeled using the SCALE 3D continuous-energy (CE) Monte Carlo (MC) code KENO, which is the most rigorous neutron transport method available in SCALE, with no approximations in the spatial, angle, or energy treatments. Biases and statistical uncertainties in quantities of interest such as k eff and pin power distributions are determined by comparing CE KENO results to experimental data. This first phase in the accuracy assessment is to demonstrate and establish the use of CE KENO as a reference solution for the second phase. In the second phase, 14 numerical test suites are used to compare SCALE lattice physics calculations with CE KENO as a reference solution. In the third phase, SCALE lattice physics depletion calculations are performed, and the spent fuel isotopic results are compared with available radiochemical assay measurements. Isotopic measurement comparisons provide quantitative assessment of isotopic density distribution predictions with the depletion models in SCALE lattice physics codes. This report documents results for all test suites. The assessment was performed using standard production techniques unless otherwise noted. Both TRITON/NEWT and Polaris exhibited acceptable accuracy for most test cases. For the few test cases in which acceptable accuracy criteria were not met, further code and data development are planned. The computer codes used in this assessment are as follows: SCALE 6.2 rev19189 (pre-release of 6.2.1) was used for CE KENO, TRITON/NEWT and Polaris (PWR only) calculations; SCALE 6.2.2 was used for Polaris calculations to address several updates in support of support boiling water reactor (BWR) lattice geometries. For this work, there is no difference between SCALE 6.2.1 and SCALE 6.2.2 beyond the inclusion of the Polaris BWR analysis capability; The ENDF/B-VII.1 continuous energy and 252 group libraries deployed in SCALE 6.2 were generated with AMPX 6.2 that is distributed with SCALE.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Implement and Test 3D Mortar Contact in BISON

We leverage the extension of the generation of mortar segment meshes to three dimensions in MOOSE’s framework to extend thermomechanical modeling capabilities to problems with three dimensions. A modular approach to gap heat transfer physics using the mortar finite element method was created and documented, mechanical contact was extended to three dimensions—including frictional behavior, performance and ease of use were improved, and steps towards scalability of solid mechanics problems involving contact were taken. Many of these new developments are demonstrated in the simulation of 3D light-water reactor (LWR) problems, where the thermomechanical interface problem is solved using the mortar finite element method. Usage of the mortar framework has improved convergence in 2D problems and has enabled employing friction in 3D problems, of which we show results of a short, local stack of 3D pellets. Consequently, the benefits of mortar in terms of solution convergence and quality are extended to three dimensions. Section 2 discusses fundamental developments that enabled the simulation of practical mortar problems in three dimensions and other general improvements, including the reduction of the derivative container size, the modification of dual basis computations when edge dropping (lack of secondary element projection) takes place, the improvement of conditioning when employing the VCP in-edge dropping conditions, and code usability and quality improvements. These latter code enhancements include the migration of tests using “old” mortar contact constraints to using dual mortar with a semi-smooth Newton solution strategy and the reuse of lower dimensional domains for straightforwardly setting up a mortar thermomechanical LWR problem, i.e. the MOOSE action is employed for mechanical contact and the thermal LWR action is employed to capture the gas conductance, contact, and radiation components of gap heat transfer physics. Independently of the mortar LWR thermal action, we developed a modular approach to gap heat transfer that resides in MOOSE and can be leveraged, e.g., in metallic fuel problems. This approach, whose code design based on MOOSE’s user objects to model specific physics was proposed by the maintenance activity, is detailed in Section 3. Based on the dual mortar finite element method, the frictional contact constraints were extended to three dimensions. A block sheared in two directions in and out of contact with a rigid plane is employed in Section 4 to show the way the approach handles changes in frictional states (e.g. stick to slip) within a competitive number of Newton iterations. Equations and numerical results on the use of the VCP with Cartesian Lagrange multipliers, whose combination enables their direct condensation, are described in Section 5.3. Two-dimensional and three-dimensional BISON LWR simulations are discussed in Section 6. Particularly, a stack of five eccentric pellets with a surface defect is simulated and the effect of pellet-cladding friction is assessed. Finally, conclusions are outlined in Section 7.

42 ENGINEERING↗

Development of 3D Printing Techniques for Solid-State Lithium Batteries: Energy Storage Internship (Final Report)

The goal of this internship was to develop a solid polymer electrolyte with a suitable ionic conductivity and mechanical properties and integrate it with 3D printed cathode for solid state lithium batteries. While liquid electrolytes will have much higher conductivities and therefore higher power densities than solid electrolytes, batteries with such electrolytes suffer from extreme dendritic growth, short-circuiting, and general failure. Typically, batteries prevent this by including a solid yet porous separator somewhere between the anode and cathode to suppress dendritic growth. Solid polymer electrolyte acts as the conductive medium between electrodes as well as the separator that prevents failure from short-circuiting. The specific system explored is a vinyl ethylene carbonate (VEC) and polyethylene glycol diacrylate (PEGDA) mixed polymer solution using both 2,2’-azobis(2-methylpropionitrile) (AIBN) and Irgacure 819, respectively as thermal and photo- initiators. Electrochemical and rheological techniques were used to determine the optimal polymer solution and curing conditions. Through this research, multiple new pathways of exploration have been determined to create a usable solid polymer electrolyte through a combination of varying cure intensities and initiator concentrations.

25 ENERGY STORAGE↗

High throughput, accurate gene annotation through AI and HPC-enabled structural analysis

With the advances in next generation sequencing technologies, the number of sequenced genomes is growing exponentially, resulting in a technology bottleneck for the translation of sequence information into usable hypotheses about the function of each gene. We have proposed leveraging our leadership high-performance computing (HPC) resources to help break this annotation bottleneck. Here we design an HPC-based framework to infer gene function from gene sequence by incorporating information about protein structure and interactions predicted by deep learning approaches. Accurate functional prediction and gene annotation using computational methods will facilitate breakthroughs in the genomic sciences essential to understanding and harnessing life processes in bacteria, fungi and plants. The development and applications of the state-of-the-art deep neural networks to protein structural modeling, interaction prediction, sequence comparison, and quality assessment of protein structural models will be made possible by leadership computational resources. These HPC-enabled bioinformatics and molecular modeling tools will provide powerful insights into molecular functions of genes.

59 BASIC BIOLOGICAL SCIENCES↗

Security Self-Assessment Toolkit for Nuclear Materials Facilities: Focus on Insider Threat Mitigation

Theft or sabotage of weapons-usable nuclear materials is a global concern. To minimize this threat, establishing and maintaining an effective nuclear security regime is required to protect against criminal or other negligent acts. Use of a formalized insider threat mitigation program is one such security measure. Individuals who have or held authorized access to an organization's critical assets, such as nuclear materials, are considered "insiders." Insider threats, or insider adversaries, are motivated individuals who possess access, authority, and knowledge to conduct a malicious act or facilitate that of an external party. To thwart insider threats (both intentional and unintentional), organizations can formalize an enterprise-wide approach to identify and mitigate the unique risks presented by insiders. This report provides an approach to evaluate an insider threat mitigation program at facilities with nuclear materials. Formal program evaluations serve many purposes and can be designed using several different methods and techniques. This report presents a self-assessment approach to program evaluation whereby an organization can assess its strengths, identify key gaps, and set priorities for ongoing improvement efforts to mitigate insider threats. Results of the self-assessment can provide critical information to contribute to the continuous improvement of an organization’s insider threat mitigation program within eight specific domain areas.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗

Misr: Miniature Ignition Screening Rapid Compression Machine for Kinetic Measurements of Novel Fuels (Final Report)

High throughput ignition screening would be useful for evaluating fuels before scaled production. One method for doing this involves generating a map of ignition delay times over different conditions for each fuel blend. Constant condition ignition delay time maps can be used to estimate ignition for engines in prescribed thermodynamic trajectories. A Miniaturized Ignition Screening Rapid Compression Machine (MISR) has been developed and built at the University of Illinois Chicago (UIC) intending to generate those constant condition ignition delay time maps for low temperature chemistry relevant conditions. Some design features include a bellows-actuated driver section, which is lighter compared to other RCM designs, an adjustable brake section, and full optical access. The setup was designed to achieve reaction conditions (T > 600K and P < 100 bar with repetition rates of about 8 seconds per experiment). These conditions were meant to be relevant to low-to-intermediate temperature auto-ignition and for generation of data for developing relevant chemical kinetics models or ignition maps. Because of the compression characteristics and the heat loss characteristics of the MISR, the apparatus currently tests higher temperatures over shorter test times than what would be desirable, however there are some pathways to improved compression characteristics as detailed in this report. A detailed description of the MISR design and its operating mechanism is discussed. The team faced several challenges and setbacks in the construction and commissioning of the MISR, and those are highlighted, along with the modifications that were performed to get the MISR operational. To demonstrate the performance characteristics of the MISR, limited ignition delay experiments were conducted for ethanol fuel at different equivalence ratios (Φ), and those results were usable, but again test a higher temperature and shorter ignition delay time than initially intended.

02 PETROLEUM↗

Customer Experience at Public Charging Stations and Its Effects on the Purchase and Use of Electric Vehicles

To support the ChargeX Consortium’s mission to measure and significantly improve the reliability and usability of public charging infrastructure in North America, researchers in the consortium from the University of Washington (UW) reviewed the published literature and data from consortium members to evaluate how the consumer experience at public fast charging stations influences electric vehicle (EV) adoption.

33 ADVANCED PROPULSION SYSTEMS↗