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Enterprise and system of systems capability development life-cycle processes.

This report and set of appendices are a collection of memoranda originally drafted circa 2007-2009 for the purpose of describing and detailing a models-based systems engineering approach for satisfying enterprise and system-of-systems life cycle process requirements. At the time there was interest and support to move from Capability Maturity Model Integration (CMMI) Level One (ad hoc processes) to Level Three. The main thrust of the material presents a rational exposâe of a structured enterprise development life cycle that uses the scientific method as a framework, with further rigor added from adapting relevant portions of standard systems engineering processes. While the approach described invokes application of the Department of Defense Architectural Framework (DoDAF), it is suitable for use with other architectural description frameworks.

42 ENGINEERING↗

Techno-Economic Analysis of Integration of Low-Temperature Geothermal Resources for Coal-Fired Power Plants

Presented here are the results of a techno-economic (TEA) study of the potential for coupling low-grade geothermal resources to boost the electrical output from coal-fired power plants. This study includes identification of candidate 500 MW subcritical coal-fired power plants in the continental United States, followed by down-selection and characterization of the North Valmy generating station, a Nevada coal-fired plant. Based on site and plant characteristics, ASPEN Plus models were designed to evaluate options to integrate geothermal resources directly into existing processes at North Valmy. Energy outputs and capital costing are presented for numerous hybrid strategies, including integration with Organic Rankine Cycles (ORCs), which currently represent the primary technology for baseload geothermal power generation.

20 FOSSIL-FUELED POWER PLANTS↗

FY2021 Derivative Datasets LDRD Report

In this pilot project, the feasibility around the creation, management, and deployment of derivative datasets as a potential new class of intellectual property was explored. The objective of these derivative datasets was to address environmental, industrial, and commercial challenges in a novel way that could provide additional impact based on the research performed at PNNL. As a result of efforts in FY2021, two new derivative datasets were created using newly created code that would enable the facile creation of additional derivative datasets of varying complexity and integration from pre-existing and published originating datasets. In addition, the process workflows were documented, detailing how the creation, management, and deployment of the derivative datasets could integrate with existing processes within PNNL. Finally, exploratory interviews with industry allowed for the scoping of future collaboration and commercialization opportunities around derivative datasets.

97 MATHEMATICS AND COMPUTING↗

The Next Generation NC3 Enterprise: Opportunities and Challenges

The 2018 Department of Defense Nuclear Posture Review emphasized the importance of modernizing the existing nuclear command, control, and communications (NC3) architecture. Heightened awareness of US reliance upon technology developed in the 1970s and emerging challenges posed by frontier technologies spurred Secretary of Defense Mattis to task USSTRATCOM with identifying the technologies, processes, and institutions needed to build a next-generation NC3 system. General Hyten, USAF Commander, has noted that this will require an “overhaul of our existing processes from requirements definition to systems engineering and integration, acquisition, and budgeting. A framework is required for modern processes to enable delivery of a flexible, continuously evolving, threat-driven set of capabilities.” This brief, prepared in response to Gen. Hyten’s call for memoranda to address the “Next Generation NC3 Enterprise,” outlines three distinct approaches to NC3 modernization, each with a system lifecycle of approximately 50 years (2030-2080): upgrading the existing system, a hybrid approach to integrating new technologies, and creating an entirely new NC3 architecture. It is organized as follows: First, it outlines the integral role of NC3 in strategic operations. Second, it examines the current status of NC3 tools and the contemporary challenges that future systems must address. Third, it provides a series of paths forward for USSTRATCOM’s consideration. Fourth and finally, it recommends a “hybrid” approach to maintain the strengths of the current NC3 architecture, increase the resilience of the system, and leverage the advantages of new sensing, ISR, and communication technology.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗

From Structure to Functions: Metagenomics-Enabled Predictive Understanding of Soil Microbial Feedbacks to Climate Change

Understanding the responses, adaptations and feedback mechanisms of biological communities to climate change is critical to project future states of earth and climate systems. Although a significant amount of knowledge is available on the feedbacks of aboveground communities to climate change, the responses of belowground microbial communities are still poorly understood. This is due to challenges in analyzing soil microbial communities in terms of their diversity, structure and function. Thus, the ultimate goal of this study is to advance system-level predictive understanding of the feedbacks of belowground microbial communities to multiple climate change factors and their impacts on soil carbon (C) cycling processes. For this, cutting-edge integrated metagenomic technologies are employed to establish mechanistic linkages among aboveground plant communities, belowground microbial communities, ecosystem processes and functions and climate change. Towards this goal, the following four specific objectives are pursued: (i) To determine the responses of microbial community structure, functions and activities to climate warming, altered precipitation, soil moisture regime and/or clipping in the tundra and temperate grassland ecosystems; (ii) To determine the temperature sensitivity and the effect of substrate priming on recalcitrant C decomposition; (iii) To determine microbiological bases underlying temperature sensitivity of recalcitrant C decomposition; and (iv) To develop integrated bioinformatics and modeling approaches to scale information across different organizational levels towards predictive understanding of ecosystem responses to multiple climate change factors in collaboration with the Knowledge Base (KBase) and integrated into their database. Warming experiments in an Alaskan tundra permafrost soil (AK) as well as an Oklahoma temperate grassland soil (OK) provide a more complete picture of the effects of warming on belowground microbial communities of different (key) soil ecosystems. Numerous research activities have been carried out by the institutions under the support of this program. For brevity, a few key results and their significance are highlighted in this report.

54 ENVIRONMENTAL SCIENCES↗

Potential synergies of drop-in biofuel production with further co-processing at oil refineries

Drop-in biofuels have been defined as functionally equivalent to petroleum-based transportation fuels and are fully compatible with the existing petroleum infrastructure. They will be essential in sectors such as aviation if we are to achieve emission reduction and climate mitigation goals. Currently, 'conventional' drop-in biofuels, which are primarily based on upgrading of lipids / oleochemicals, are the only significant source of commercial volumes of drop-in biofuels. However, the necessary increased, future volumes will likely come from 'advanced' drop-in biofuels based on biomass feedstocks such as forest and agriculture residues. Biocrudes / bio-oils produced from lignocellulosic feedstocks using thermochemical technologies such as gasification, pyrolysis, and hydrothermal liquefaction need to be further upgraded to drop-in biofuels. However, advanced drop-in biofuels have been slow to reach commercial maturity due to significant technical challenges, high capital costs, and the challenge of generally lower oil prices. It is likely that the co-processing of drop-in biofuels with conventional petroleum refining could considerably reduce capital costs. Initially, co-processing is likely to be established through the upgrading of conventional / oleochemical feedstocks (lipids). Lipids are readily available in large volumes (global production in 2017 was ~185 million metric tonnes) and can be more easily integrated into oil-refinery processes. In contrast, lignocellulose-derived biocrudes / bio-oils are not yet available in significant volumes and are more complex to co-process in a refinery. The likely strategies for co-processing of oleochemicals (lipids) and bio-oil and biocrude feedstocks based on different insertion points within the refinery infrastructure are discussed.

09 BIOMASS FUELS↗

Process Modeling for Additive Manufacturing

Additive Manufacturing (AM) provides a new avenue to design innovative materials and components that cannot be created using traditional machining operations. With current AM capabilities, complex designs (such as those required in weapon systems) can be readily manufactured with laser powder forming (or Laser-Engineered Net Shaping (LENSTM)) [1] that would be otherwise cost prohibitive or impossible to produce. However, before an AM product can be qualified for weapon applications, the characteristics of the metals produced by additive manufacturing processes need to be well understood. This work focuses on the development of computational simulation tools to model the metal additive manufacturing process. This work extends and integrates existing Sandia National Laboratories tools to accomplish the following: (i) be able to better predict residual stresses in AM product, (ii) extend high-fidelity material models to capture material evolution during the formation process, leading to prediction of end-state material properties, and (iii) provide a basis for engineering tools to propose improvements to additive manufacturing process variables, including those that minimize process variation. While this work in its current state is directly applicable to additive manufacturing processes, the tools developed may also help enable modeling welding processes such as gas tungsten arc (GTA), electron beam, and laser welding.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

Accelerating Science: A Computing Research Agenda

The emergence of "big data" offers unprecedented opportunities for not only accelerating scientific advances but also enabling new modes of discovery. Scientific progress in many disciplines is increasingly enabled by our ability to examine natural phenomena through the computational lens, i.e., using algorithmic or information processing abstractions of the underlying processes; and our ability to acquire, share, integrate and analyze disparate types of data. However, there is a huge gap between our ability to acquire, store, and process data and our ability to make effective use of the data to advance discovery. Despite successful automation of routine aspects of data management and analytics, most elements of the scientific process currently require considerable human expertise and effort. Accelerating science to keep pace with the rate of data acquisition and data processing calls for the development of algorithmic or information processing abstractions, coupled with formal methods and tools for modeling and simulation of natural processes as well as major innovations in cognitive tools for scientists, i.e., computational tools that leverage and extend the reach of human intellect, and partner with humans on a broad range of tasks in scientific discovery (e.g., identifying, prioritizing formulating questions, designing, prioritizing and executing experiments designed to answer a chosen question, drawing inferences and evaluating the results, and formulating new questions, in a closed-loop fashion). This calls for concerted research agenda aimed at: Development, analysis, integration, sharing, and simulation of algorithmic or information processing abstractions of natural processes, coupled with formal methods and tools for their analyses and simulation; Innovations in cognitive tools that augment and extend human intellect and partner with humans in all aspects of science.

97 MATHEMATICS AND COMPUTING↗

Integrated photonic encoder for low power and high-speed image processing

Abstract Modern lens designs are capable of resolving greater than 10 gigapixels, while advances in camera frame-rate and hyperspectral imaging have made data acquisition rates of Terapixel/second a real possibility. The main bottlenecks preventing such high data-rate systems are power consumption and data storage. In this work, we show that analog photonic encoders could address this challenge, enabling high-speed image compression using orders-of-magnitude lower power than digital electronics. Our approach relies on a silicon-photonics front-end to compress raw image data, foregoing energy-intensive image conditioning and reducing data storage requirements. The compression scheme uses a passive disordered photonic structure to perform kernel-type random projections of the raw image data with minimal power consumption and low latency. A back-end neural network can then reconstruct the original images with structural similarity exceeding 90%. This scheme has the potential to process data streams exceeding Terapixel/second using less than 100 fJ/pixel, providing a path to ultra-high-resolution data and image acquisition systems.

47 OTHER INSTRUMENTATION↗

Design and analysis of an integrated pulse modulated s-band power amplifier in gallium nitride process

The design of power amplifiers in any semi-conductor process is not a trivia exercise and it is often encountered that the simulated solution is qualitatively different than the results obtained. Phenomena such as oscillation occurring either in-band or out of band and sometimes at subharmonic intervals, continuous spectrum noticed in some frequency bands, often referred to as chaos, and jumps and hysteresis effects can all be encountered and render a design useless. All of these problems might have been identified through a more rigorous approach to stability analysis. Designing for stability is probably the one area of amplifier design that receives the least amount of attention but incurs the most catastrophic of effects if it is not performed properly. Other parameters such as gain, power output, frequency response and even matching may suitable mitigation paths. But the lack of stability in an amplifier has no mitigating path. In addition to of loss of the design completely there are the increased production cycle costs, costs involved with investigating and resolving the problem and the costs involved with schedule slips or delays resulting from it. The Linville or Rollett stability criteria that many microwave engineers follow and rely exclusively on is not sufficient by itself to ensure a stable and robust design. It will be shown that the universal belief that unconditional stability is obtained through an analysis of the scattering matrix S to determine if 1 and |{Delta}{sub S}| < 1 is only part of the procedure and other tools must be used to validate the criteria. The research shown contributes to the state of the art by developing a more thorough stability design technique for designing amplifiers of any class, whether that be current mode or switch mode, than is currently undertaken with the goal of obtaining first pass design success.

42 ENGINEERING↗

Tutorial on forming through-silicon vias

Through-silicon vias (TSVs) are a critical technology for three-dimensional integrated circuit technology. These through-substrate interconnects allow electronic devices to be stacked vertically for a broad range of applications and performance improvements such as increased bandwidth, reduced signal delay, improved power management, and smaller form-factors. There are many interdependent processing steps involved in the successful integration of TSVs. This article provides a tutorial style review of the following semiconductor fabrication process steps that are commonly used in forming TSVs: deep etching of silicon to form the via, thin film deposition to provide insulation, barrier, and seed layers, electroplating of copper for the conductive metal, and wafer thinning to reveal the TSVs. Recent work in copper electrochemical deposition is highlighted, analyzing the effect of accelerator and suppressor additives in the electrolyte to enable void-free bottom-up filling from a conformally lined seed metal.

42 ENGINEERING↗

Proactive Process-Level Live Migration and Back Migration in HPC Environments

As the number of nodes in high-performance computing environments keeps increasing, faults are becoming common place. Reactive fault tolerance (FT) often does not scale due to massive I/O requirements and relies on manual job resubmission. This work complements reactive with proactive FT at the process level. Through health monitoring, a subset of node failures can be anticipated when one's health deteriorates. A novel process-level live migration mechanism supports continued execution of applications during much of process migration. This scheme is integrated into an MPI execution environment to transparently sustain health-inflicted node failures, which eradicates the need to restart and requeue MPI jobs. Experiments indicate that 1-6.5 s of prior warning are required to successfully trigger live process migration while similar operating system virtualization mechanisms require 13-24 s. This self-healing approach complements reactive FT by nearly cutting the number of checkpoints in half when 70% of the faults are handled proactively. The work also provides a novel back migration approach to eliminate load imbalance or bottlenecks caused by migrated tasks. Experiments indicate the larger the amount of outstanding execution, the higher the benefit due to back migration.

99 GENERAL AND MISCELLANEOUS↗

Benefits of Integration of Aerojet Rocketdyne and RTI Advanced Gasification Technologies for Hydrogen-Rich Syngas Production

The key objective for this project was to evaluate the potential to achieve substantial reductions in the production cost of H 2 -rich syngas via coal gasification with near-zero emissions due to the cumulative and synergistic benefits realized when multiple advanced technologies are integrated into the overall conversion process. In this project, Aerojet Rocketdyne’s (AR’s) advanced gasification technology (currently being offered as R-GAS™) and RTI International’s (RTI’s) advanced warm syngas cleanup technologies were evaluated via a number of comparative techno-economic case studies. AR’s advanced gasification technology consists of a dry solids pump and a compact gasifier system. Based on the unique design of this gasifier, it has been shown to reduce the capital cost of the gasification block by between 40 and 50%. At the start of this project, actual experimental work had been demonstrated through pilot plant systems for both the gasifier and dry solids pump. RTI’s advanced warm syngas cleanup technologies consist primarily of RTI’s Warm Gas Desulfurization Process (WDP) technology, which effectively allows decoupling of the sulfur and CO 2 removal allowing for more flexibility in the selection of the CO 2 removal technology, plus associated advanced technologies for direct sulfur recovery and water gas shift (WGS). WDP has been demonstrated at pre-commercial scale using an activated amine carbon dioxide recovery process which would not have been possible if a majority of the sulfur had not been removed from the syngas by WDP. This pre-commercial demonstration of RTI’s advanced warm syngas cleanup system was conducted in parallel to the activities on this project. The technical data and cost information from this pre-commercial demonstration were extensively used in this project during the techno-economic analysis. With this project, both of RTI’s advanced WGS technologies were investigated. Because RT’s advanced fixed-bed WGS (AFWGS) process was successfully implemented in the WDP pre-commercial demonstration test mentioned above, this technology was used as part of RTI’s advanced warm syngas technology package for the techno-economic analyses for this project. RTI’s advanced transport-reactor-based WGS (ATWGS) process was still conceptual at the start of this project, but one of the tasks for this project was to evaluate the technical feasibility of this technology. In each of the three application-based comparison studies conducted as part of this project, the reference case was based on an existing Department of Energy National Energy Technology Laboratory (DOE/NETL) system study. Each of these references cases used existing commercial technology and the system resulted in > 90% carbon capture. In the comparison studies for the use of the hydrogen-rich syngas generated in either an Integrated Gasification Combined Cycle (IGCC) or a Coal-to-Methanol (CTM) plant, the comparison cases consisted of the reference case, a case with the integration of each individual advanced technology (either AR or RTI), and finally a case with the integration of all the advanced technologies (AR and RTI combined). In the Coal-to-Liquids (CTL) comparison study, the comparison study consisted of only three cases, which included a reference case, a case with just RTI’s advanced syngas cleaning technology, and a case with AR’s and RTI’s advanced technologies. The results from these comparison studies showed that the integration of the advanced technologies did result in substantial benefits, and by far the greatest benefits were achieved for cases integrating all the advanced technologies. For the IGCC study, the fully integrated case resulted in a 1.4% net efficiency improvement, an 18% reduction in capital cost per kW of capacity, a 12% reduction in the operating cost per kWh, and a 75–79% reduction in sulfur emissions. For the CTM case, the fully integrated plant resulted in a 22% reduction in capital cost, a 13% reduction in operating costs, a > 99% net reduction in sulfur emissions, and a reduction of 13–15% in CO 2 emissions. Because the capital cost represents over 60% of the methanol Required Selling Price (RSP), the significant reduction in the capital cost for the advanced technology case resulted in an 18% reduction in methanol RSP. For the CTL case, the fully integrated plant resulted in a 16% reduction in capital cost, which represented a 13% reduction in diesel RSP. Finally, the technical feasibility analysis of RTI’s ATWGS process demonstrated that a fluid-bed catalyst with sufficient attrition resistance and WGS activity could be made and that the process achieved about a 24% reduction in capital cost compared to a conventional fixed-bed commercial process.

08 HYDROGEN↗

SEI Formation and Lithium-Ion Electrodeposition Dynamics in Lithium Metal Batteries via First-Principles Kinetic Monte Carlo Modeling

The stabilization and enhanced performance of lithium metal batteries (LMBs) depend on the formation and evolution of the Solid Electrolyte Interphase (SEI) layer as a critical component for regulating the Li metal electrodeposition processes. This study employs a first-principles kinetic Monte Carlo (kMC) model to simulate the SEI formation and Li + electrodeposition processes on a lithium metal anode, integrating both the electrochemical electrolyte reduction reactions and the diffusion events giving place to the SEI aggregation processes during battery charge and discharge processes. The model replicates the competitive interactions between organic and inorganic SEI components, emphasizing the influence of the cycling regime. Results indicate that grain boundaries within the SEI facilitate faster lithium-ion transport compared to crystalline regions, crucial for improving the performance and stability of LMBs. The findings underscore the importance of dynamic SEI modeling for further development of next-generation high-energy-density batteries.

25 ENERGY STORAGE↗

Efficient tandem solar cells with solution-processed perovskite on textured crystalline silicon

Stacking solar cells with decreasing band gaps to form tandems presents the possibility of overcoming the single-junction Shockley-Queisser limit in photovoltaics. The rapid development of solution-processed perovskites has brought perovskite single-junction efficiencies >20%. However, this process has yet to enable monolithic integration with industry-relevant textured crystalline silicon solar cells. We report tandems that combine solution-processed micrometer-thick perovskite top cells with fully textured silicon heterojunction bottom cells. To overcome the charge-collection challenges in micrometer-thick perovskites, we enhanced threefold the depletion width at the bases of silicon pyramids. Moreover, by anchoring a self-limiting passivant (1-butanethiol) on the perovskite surfaces, we enhanced the diffusion length and further suppressed phase segregation. These combined enhancements enabled an independently certified power conversion efficiency of 25.7% for perovskite-silicon tandem solar cells. These devices exhibited negligible performance loss after a 400-hour thermal stability test at 85°C and also after 400 hours under maximum power point tracking at 40°C.

14 SOLAR ENERGY↗

Processing of Municipal Solid Waste (MSW) to Hydrogen Final Report CRADA No. TC-0989-94

The project objective was to develop a two-stage process for the conversion of municipal solid waste (MSW) to hydrogen. The first stage or the pre-treatment process stage was the main technical focus of the work because the overall processing approach was to use Texaco's existing gasification process with only minor modifications as the main processing stage. LLNL's main task was to develop the pre-treatment process through a scale of about 1 ton/day of feed capacity. Texaco's main task was to integrate the new pre-treatment process with its commercial gasification process and thus scale up the combined process to commercial size.

08 HYDROGEN↗