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DOE OSTI2022

NREL Stratus - Enabling Workflows to Fuse Data Streams, Modeling, Simulation, and Machine Learning

Integrating cloud services into advanced computing facilities provides significant new capabilities over focusing solely on traditional high performance computing (HPC) workloads. This brings complementary capabilities as well as enabling new focused roles for HPC. They are especially potent for workflows that fuse data streams, modeling and simulation ('modsim') and machine learning. A key challenge to adopting a hybrid edge-cloud-HPC model is to align optimal capability, data, and user intent on the right resources for each step in a workflow.?The NREL Stratus service provides a basis for this: Stratus layers capabilities needed to make?cloud services accessible to a lab-based scientific community on commercial offerings, and; currently supports upwards of 200 projects ranging from IOT integration to traditional modeling and simulation. This provides a real-world inventory of scientific workflow elements. A growing knowledge base enables placing these elements appropriately between the edge, cloud, and traditional HPC. This paper outlines a vision via reference architecture and the application of that architecture in a typical workflow highlighting multiple components: sensor data intake, cleaning and transforming (edge/cloud suitable); generation of synthetic data through modsim, computationally heavy ML training and hyperparameter optimization (HPC suitable), and; inference and deployment (cloud ideal). Every step in such a workflow involves a cost-benefit analysis regarding the data movement, computational efficiency, availability, latency, and resource capabilities. The reference architecture and examples outlined allow for understanding new opportunities in the context of emerging workflows that combine IOT, cloud, and HPC to bolster scientific productivity.

AI↗

DOE OSTI2022

28 NREL Stratus - Enabling Workflows to Fuse Data Streams, Modeling, Simulation, and Machine Learning: Preprint

AI↗

DOE OSTI2025

Behind-the-Meter Energy Storage and Generation in Support of Electrified Rental Car Centers

Electrification of rental car centers at major airports is expected to generate tens of MW in additional power loads. The magnitude of these loads poses challenges including high utility costs, expensive and lengthy distribution capacity upgrades, and disruptions to traditional operation. Behind-the-meter stationary battery storage and onsite photovoltaic generation offer a viable solution to these challenges without impacting the operation and business model of rental car companies, defined by minimal fleet inventory and short vehicle dwell time. Using data-driven syn-thetic charging loads for the rental car center at the Dallas/Fort Worth airport in the United States, we show that optimally-designed and controlled behind - the- meter resources can reduce the lifecycle cost of electrified rental centers by an average 41 % and reduce peak grid demand by 64 %, deferring the need for distribution upgrades or potentially avoiding it altogether.

battery storage↗

DOE OSTI2020

Optimization of Archimedes Screw for Use in Hydroelectric Projects

In 2017, the Department of Energy’s (DOE) Water Power Technologies Office (WPTO) made federal funding available to several awardees to investigate and provide innovative technological solutions to reduce capital costs of installed hydroelectric facilities at non-powered dam’s (NPD’s) across the United States, while maintaining a high level of efficiency. Awardees were to develop specific technologies that showed promise of reducing installed capital cost (ICC) by at least 20% over a given baseline and maintain a water-to-wire efficiency of at least 80% at head levels of 50 feet or less and flows of 1000 cubic feet per second (cfs) or less. Canyon Hydro (Canyon) was selected as an awardee for this funding and worked to refine the implementation of the Archimedes screw turbine for use at these site conditions. Canyon and its project partners analyzed several dam inventory datasets to determine the most common head and flow range of current NPD’s in order to best select design conditions for a turbine that would perform successfully at common heads and flows. Computational Fluid Dynamic (CFD) analyses were conducted after site conditions had been selected to optimize the turbine geometry for efficiency. Through this effort we were able to estimate water-to-wire efficiency over a range of flows. Equipment design focused on concepts of modularity and pre-fabricated construction. These methodologies were used where possible to reduce costly on-site construction and shorten deployment timelines. Cost modeling was conducted with input from industry experts in general construction, pre-fabricated concrete construction, and composite fabrication. As a hydroelectric turbine manufacturer of 35 years, Canyon drew upon its own knowledge base in steel fabrication, water-to-wire component specification and ancillary systems to develop the remaining cost matrix for the project. As a result of these efforts, Canyon was able to present findings that indicated a modular Archimedes screw turbine system could be designed that reduced ICC by 23.9% and maintain a maximum water-to-wire efficiency of 82.3%, meeting the goals of the project.

13 HYDRO ENERGY↗

DOE OSTI2025

Mitigating Cyclable Li‐Ion Inventory Loss in Full Cells with Mn‐Rich Disordered Rocksalt Cathodes

Lithium (Li)- and manganese (Mn)-rich disordered rock salt (DRX) materials are promising cathode materials for next-generation Li-ion batteries. Although these cathode materials are Li-ions rich in their pristine state, their incorporation into full cells results in challenges with maintaining Li-ion inventory during cycling. Herein, the degradation mechanisms of DRX materials in different DRX||Graphite full cells are reported. It is found that DRX electrodes contain Li impurities, primarily due to the environmental sensitivity of mechanochemically synthesized DRX materials during sample transfer and storage. In addition, the structural instability of DRX triggers Mn dissolution. Dissolved Mn ions react with exposed Li x C y compounds and induce electrolyte decomposition on the anode, further depleting Li-ion inventory. Control experiments involving the pre-addition of Mn 2+ provide clear evidence of the impact of Mn dissolution on Li-ion inventory. The electrochemical activation process can stabilize DRX, alleviate Mn dissolution and thus mitigate the loss of Li-ion inventory. These mechanistic insights inform the development of chemical pre-lithiation and electrolyte additive strategies to collectively passivate interfaces, mitigate the effects of trace dissolved Mn ions, and preserve Li-ion inventory. Ultimately, the DRX||Graphite full cell achieves highly reversible electrochemical reactions with a high capacity retention. This study fills a research gap in DRX-based full cells and provides insights into degradation mechanisms and optimization strategies for their practical use.

36 MATERIALS SCIENCE↗

NASA NTRS2017

Aerosol Sampling Experiment on the International Space Station

The International Space Station (ISS) is a unique indoor environment which serves as both home and workplace to the astronaut crew. There is currently no particulate monitoring, although particulate matter requirements exist. An experiment to collect particles in the ISS cabin was conducted recently. Two different aerosol samplers were used for redundancy and to collect particles in two size ranges spanning from 10 nm to hundreds of micrometers. The Active Sampler is a battery operated thermophoretic sampler with an internal pump which draws in air and collects particles directly on a transmission electron microscope grid. This commercial-off-the-shelf device was modified for operation in low gravity. The Passive Sampler has five sampling surfaces which were exposed to air for different durations in order to collect at least one sample with an optimal quantity of particles for microscopy. These samples were returned to Earth for analysis with a variety of techniques to obtain long-term average concentrations and identify particle emission sources. Results are compared with the inventory of ISS aerosols which was created based on sparse data and the literature. The goal of the experiment is to obtain data on indoor aerosols on ISS for future particulate monitor design and development.

Aerosol↗

DOE OSTI2023

Electrolyte Study for High-Nickel LiNi 0.9 Mn 0.05 Co 0.05 O 2 Cathodes

With an increasing demand for intermittent renewable energy and electric vehicles, it is imperative to develop lithium-ion batteries with Earth-abundant cathode materials. Cobalt (Co) is preferred to be kept at a minimum because of its high cost and limited mining options, yet it has played an essential role in the high-performance transition metal oxides (TMOs). Herein, we report work from Argonne National Laboratory, conducted under the U.S. DoE's Vehicle Technologies Office, Deep Dive consortium on Next-Generation Cathodes, to optimize electrolytes for LiNi 0.9 Mn 0.05 Co 0.05 O 2 . LiNi 0.9 Mn 0.05 Co 0.05 O 2 is a high-Ni TMO benchmark as it outperforms most other TMOs under standard cycling conditions. In this study, we use the figure-of-merit approach to optimize electrolytes for this novel cathode material. Dual-salt carbonate electrolytes containing lithium difluorooxyphosphate and hexafluorophosphates were found to be the best for capacity retention and slowing the impedance rise. Importantly, transition metal dissolution and lithium inventory losses in the solid electrolyte interface were found to be the major causes for capacity fade.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1980

Wheat forecast economics effect study

A model to assess the value of improved information regarding the inventories, productions, exports, and imports of crop on a worldwide basis is discussed. A previously proposed model is interpreted in a stochastic control setting and the underlying assumptions of the model are revealed. In solving the stochastic optimization problem, the Markov programming approach is much more powerful and exact as compared to the dynamic programming-simulation approach of the original model. The convergence of a dual variable Markov programming algorithm is shown to be fast and efficient. A computer program for the general model of multicountry-multiperiod is developed. As an example, the case of one country-two periods is treated and the results are presented in detail. A comparison with the original model results reveals certain interesting aspects of the algorithms and the dependence of the value of information on the incremental cost function.

Mehra, R. K.↗

DOE OSTI2026

Seismic Event Characterization Using Full Moment Tensors on the Hypersphere

Moment tensor solutions provide insights into the deformation that has occurred in the source region of a seismic event and are therefore of great value in identifying different types of seismic sources, such as when monitoring for underground nuclear tests. Despite this utility, inversion of waveforms recorded by seismometers for their full seismic moment tensor is not yet routine, and development of robust methods to classify events based on this information is in its infancy. Here, we assemble an inventory of 1405 full moment tensor solutions that include explosive, earthquake, and collapse events, and investigate the use of anisotropic probability distribution functions on the 5D hypersphere to discriminate between these sources. Using a Bayesian classifier, we obtain optimal success rates of 98.4% across all events and demonstrate that modification of the prior probabilities provides a natural way to alter the balance between not missing desirable events (such as explosions) versus misclassifying large numbers of undesired events (such as earthquakes). The approach is specifically designed to progress from traditional, bipolar event screening metrics to more generalized event identification across multiple types of seismic sources. Despite current databases containing insufficient numbers of events to definitively demonstrate at present, we also find intriguing evidence of subgroupings within individual source populations on the hypersphere, for example, between chemical and nuclear explosions, raising the potential possibility of discriminating between these event types in the future.

Geosciences↗

DOE OSTI2020

Competing Interests and Creating Value - Balancing Durable and Enforceable Institutional Controls with Beneficial Reuse - 20320

US DOE LM has various real property interests at the 100 sites within its current portfolio, with an anticipated total of 127 sites within the next 5 years. Each site has its own narrative with respect to the real property assets. Since the regulatory time frame for long-term surveillance and maintenance activities at some sites can be in perpetuity, durable and effective instruments and documentation are necessary to support LM's unique mission as a federal land manager and steward. More than half of the sites currently in LM's inventory do not allow unrestricted use, and institutional controls (ICs) are required to limit human and environmental exposures to residual contamination. LM's Asset Management program balances protection of human health and the environment with a goal of optimizing its land portfolio through mitigation of risk, limiting liability, and creating value, whether tangible or intangible, in these types of assets. The IC layering strategy utilizes multiple types, restrictions, and legal authorities to protect human health and the environment. This layering strategy influences the transition of these properties into LM's portfolio to assess potential beneficial reuses. The LM's beneficial reuse program aims to repurpose former contaminated sites to restore the environment, protect the public health, revitalize communities, and spur economic growth. LM strives to create value in a perceived valueless asset and reevaluates and revisits the potential opportunities for these sites as long-term surveillance and maintenance activities are performed and objectives are achieved. Beneficial reuse also promotes protectiveness by ensuring activities are compatible with long-term maintenance and protection of public health and the environment as well as ensuring activities are environmentally sound by retaining good stewardship of natural resources. LM has recently revised both the Institutional Control Program Guidance and its Beneficial Reuse Management Plan to integrate the issues of land use with ICs, creating value in these impaired assets. This paper presents the following topics: (1) a general overview of LM's IC and beneficial reuse programs; (2) the unique aspects of each of these programs as a result of the multiple regulatory requirements and programs that affect LM sites; (3) case studies of LM sites to show examples of how LM created value while complying with the ICs and layering strategies; and (4) the most common challenges to beneficial reuses at LM sites and potential options for value creation in impaired assets. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2026

Primary Heat Transport System Design Considerations for Xcimer Energy’s Athena Fusion Pilot Plant

Fusion energy promises a reliable, carbon-free source of power; however, significant challenges remain before it can be deployed as an economical energy source. In addition to achieving fusion conditions, power plants must operate under extreme temperatures, radiation, and mechanical loads while maintaining high efficiency and availability. These requirements place strong demands on engineering design and plant operation. This work focuses on the engineering challenges associated with balance of plant analysis for inertial fusion energy systems. In particular, this paper examines the design considerations for primary heat transfer systems in fusion pilot plants employing molten fluoride salt coolants, with particular emphasis on system layout optimization and the balance between competing design objectives using the Xcimer Energy Athena inertial pilot plant design as a case study. Through systematic analysis of candidate system configurations and parametric sensitivity studies, we identify key engineering trade-offs governing salt inventory, pumping power requirements, and operational flexibility. The analysis employs system-level modeling tools to explore the design space and establish relationships between geometric parameters and system performance metrics.

Greenwood, Scott [ORNL] (ORCID:0000000333480736)↗

NASA NTRS1977

Two phase sampling for wheat acreage estimation

A two phase LANDSAT-based sample allocation and wheat proportion estimation method was developed. This technique employs manual, LANDSAT full frame-based wheat or cultivated land proportion estimates from a large number of segments comprising a first sample phase to optimally allocate a smaller phase two sample of computer or manually processed segments. Application to the Kansas Southwest CRD for 1974 produced a wheat acreage estimate for that CRD within 2.42 percent of the USDA SRS-based estimate using a lower CRD inventory budget than for a simulated reference LACIE system. Factor of 2 or greater cost or precision improvements relative to the reference system were obtained.

Thomas, R. W.↗

NASA NTRS1977

Two phase sampling for wheat acreage estimation

A two phase Landsat-based sample allocation and wheat proportion estimation method was developed. This technique employs manual, Landsat full frame-based wheat or cultivated land proportion estimates from a large number of segments comprising a first sample phase to optimally allocate a smaller phase two sample of computer or manually processed segments. Application to the Kansas Southwest CRD for 1974 produced a wheat acreage estimate for that CRD within 2.42 percent of the USDA SRS-based estimate using a lower CRD inventory budget than for a simulated reference LACIE system. Factor of 2 or greater cost or precision improvements relative to the reference system were obtained

Thomas, R. W.↗

NASA NTRS2017

Supportability Challenges, Metrics, and Key Decisions for Future Human Spaceflight

Future crewed missions beyond Low Earth Orbit (LEO) represent a logistical challenge that is unprecedented in human space flight. Astronauts will travel farther and stay in space for longer than any previous mission, far from timely abort or resupply from Earth. Under these conditions, supportability { defined as the set of system characteristics that influence the logistics and support required to enable safe and effective operations of systems { will be a much more significant driver of space system lifecycle properties than it has been in the past. This paper presents an overview of supportability for future human space flight. The particular challenges of future missions are discussed, with the differences between past, present, and future missions highlighted. The relationship between supportability metrics and mission cost, performance, schedule, and risk is also discussed. A set of pro- posed strategies for managing supportability is presented (including reliability growth, uncertainty reduction, level of repair, commonality, redundancy, In-Space Manufacturing (ISM) (including the use of material recycling and In-Situ Resource Utilization (ISRU) for spares and maintenance items), reduced complexity, and spares inventory decisions such as the use of predeployed or cached spares - along with a discussion of the potential impacts of each of those strategies. References are provided to various sources that describe these supportability metrics and strategies, as well as associated modeling and optimization techniques, in greater detail. Overall, supportability is an emergent system characteristic and a holistic challenge for future system development. System designers and mission planners must carefully consider and balance the supportability metrics and decisions described in this paper in order to enable safe and effective beyond-LEO human space flight.

Owens, Andrew C.↗

DOE OSTI2023

On falling film evaporator – A review of mechanisms and critical assessment of correlation on a horizontal tube bundle with updated development

Optimization of the energy efficiency and reduction of the greenhouse gas emission for the heat pump system is imperative to meet the net-zero goals at 2050. Chillers with falling film evaporator design not only possess better system performance but also contain less refrigerant inventory. Hence, accurate prediction of the evaporator performance is pivotal especially when charged with low-GWP refrigerant. Here, the study reviews the correlations for falling film evaporator with a horizontal tube bundle configuration. The major efforts of this study include four tasks: (a) literature review of the experimental studies and available empirical correlations; (b) comprehensive discussion of the falling film evaporation heat transfer mechanism; (c) development of a new rationally based correlation based on available literature; and (d) comparison of different correlations based on the existing data. The collected data includes 4114 data points from 8 sources, 6 refrigerants (R-600a, R-290, R-245fa, R-134a, R-1234ze(E), R-123), 5 types of the tubes (Plain, Turbo-GII-HP, GEWA-B, Low-fin, High-Flux), liquid Weber number from 2.2 × 10 –6 to 0.7, imposed vapor Weber number from 0 to 37.2, heat flux from 2.5 to 151.5 kW/m 2 , and film Reynolds number from 1 to 3159.8. The new correlation gives a MAD of 28.3%, and an R 2 of 0.86. Yet, the developed correlation considers various heat transfer mechanisms, including the transition point from falling film evaporation to the nucleate boiling, local evaporation, dry-out, mist flow, imposed flow, and enhanced tube effects.

42 ENGINEERING↗

DOE OSTI2025

Core design and performance of the Westinghouse lead fast reactor with UO 2 and MOX configurations

For this work, Westinghouse partnered with Argonne National Laboratory to design, model and optimize UO 2 - and MOX-fueled core designs for a medium size (950 MWt) Lead Fast Reactor that was pursued by Westinghouse. Using Argonne’s suite of reactor analysis codes together with Westinghouse fuel cost economic models, thousands of candidate cores were considered to achieve the economics-optimized cores presented in this paper. This optimization process considered detailed reactor physics, fuel performance, transient performance, and fuel economics models. The reactor performance of the resulting optimized UO 2 - and MOX-fueled core designs are described and compared in this paper. Both cores show fuel performance and transient behavior that is considered acceptable for the optimization presented herein, while further testing campaigns on material performance in high-temperature liquid lead will be required to confirm acceptability at the operating conditions chosen. A multi-batch strategy was selected for the UO 2 core for best fuel utilization with minimum fuel inventory costs. A single-batch fuel management was instead selected for the MOX core to maximize cycle length and minimize the impact of the longer refueling outage resulting from the higher decay heat of the discharged MOX fuel relative to the discharged UO 2 fuel, requiring a longer cooling time before dry-lift of discharged fuel could take place.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2023

Nitrogen and phosphorous acquisition strategies drive coexistence patterns among archaeal lineages in soil

Soil represents the largest reservoir of Archaea on Earth. Present-day archaeal diversity in soils globally is dominated by members of the class Nitrososphaeria. The evolutionary radiation of this class is thought to reflect adaptations to a wide range of temperatures, pH, and other environmental conditions. However, the mechanisms that govern competition and coexistence among Nitrososphaeria lineages in soil remain poorly understood. Here we show that predominant soil Nitrososphaeria lineages compose a patchwork of gene inventory and expression profiles for ammonia, urea, and phosphate utilization. In contrast, carbon fixation, respiration, and ATP synthesis genes are conserved and expressed consistently among predominant phylotypes across 12 major evolutionary lineages commonly found in soil. In situ gene expression profiles closely resemble pure culture reference strains under optimal growth conditions. Together, these results reveal resource-based coexistence patterns among Nitrososphaeria lineages and suggest complementary ecophysiological niches associated with differential nutrient acquisition strategies among globally predominant archaeal lineages in soil.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2021

Optimization models for integrated biorefinery operations

Variations of physical and chemical characteristics of biomass lead to an uneven flow of biomass in a biorefinery, which reduces equipment utilization and increases operational costs. Uncertainty of biomass supply and high processing costs increase the risk of investing in the US’s cellulosic biofuel industry. We propose a stochastic programming model to streamline processes within a biorefinery. A chance constraint models system’s reliability requirement that the reactor is operating at a high utilization rate given uncertain biomass moisture content, particle size distribution, and equipment failure. The model identifies operating conditions of equipment and inventory level to maintain a continuous flow of biomass to the reactor. Furthermore, the sample average approximation method approximates the chance constraint and a bisection search-based heuristic solves this approximation. A case study is developed using real-life data collected at Idaho National Laboratory’s biomass processing facility. An extensive computational analysis indicates that sequencing of biomass bales based on moisture level, increasing storage capacity, and managing particle size distribution, increases utilization of the reactor and reduces operational costs.

09 BIOMASS FUELS↗