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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Co-Firing Switchgrass and Waste Coal in A Power Plant: A Techno-Economic and Life Cycle Evaluation for The Ohio River Valley (SWITCH) (Final Technical Report for Ohio State/FE0032204)

Abandoned coal mine lands (AMLs) represent one of the most persistent environmental challenges in the United States. Prior to the enactment of the Surface Mining Control and Reclamation Act (SMCRA) in 1977, coal mining operations were not legally required to reclaim disturbed lands, leaving behind approximately 500,000 AML sites nationwide. These sites pose severe environmental and health risks, including acid mine drainage, soil and water contamination, and spontaneous combustion of waste coal piles. Millions of Americans live within one mile of these AMLs, underscoring the urgency of remediation. Traditional reclamation practices, such as planting cool-season grasses, often fail to fully restore ecological function or leverage the economic potential of these lands. This project addressed these challenges by developing integrated strategies for resource recovery, land reclamation, and sustainable energy production. This project evaluated an integrated strategy to convert this liability into an opportunity by recovering waste coal and co-firing it with switchgrass (Panicum virgatum L.) cultivated on reclaimed or marginal AML areas in existing coal-fired power plants. Switchgrass not only provides a renewable feedstock but also aids in land reclamation and carbon sequestration. 1) Remote Sensing and Machine Learning for Waste Coal Identification Using Sentinel-2 satellite imagery and supervised classification, we applied four machine learning models to detect historical waste coal piles. Random Forest achieved the highest accuracy (precision: 86%, recall: 77%). Time-series analysis revealed gradual vegetation recovery since 1986, indicating natural reclamation processes in historical sites, while active mining areas showed ongoing disturbance. This workflow enables scalable monitoring and prioritization of reclamation efforts. 2) UAS-Based Stockpile Volume Estimation To quantify recoverable waste coal, we evaluated Unmanned Aerial Systems (UAS) equipped with Light Detection and Ranging (LiDAR) and multispectral sensors. Structure-from-Motion (SfM) photogrammetry combined with interpolated Digital Terrain Models (DTMs) achieved strong agreement with LiDAR reference volumes (Root Mean Square Error (RMSE) ≈147 m 3 , Mean Absolute Percentage Error (MAPE) ≈2%). Sensitivity analysis confirmed that spatial resolution significantly influences accuracy, emphasizing the need for high-resolution data for precise volume estimation. This approach offers a scalable, cost-effective, and accurate alternative to conventional ground-based surveys. 3) Switchgrass Cultivation for Bioenergy and Water Quality Improvement We assessed the hydrological and water quality impacts of converting AMLs to switchgrass production areas using the Soil and Water Assessment Tool (SWAT). Results showed that converting 10% of the watershed area into the switchgrass production zone reduced streamflow by 3.1%, total suspended solids by 18.1%, total nitrogen by 7.6%, and total phosphorus by 6.2%, while achieving biomass yields of 8.6–9.2 metric tons per hectare. These findings highlight switchgrass as a dual-benefit strategy for land reclamation and bioenergy feedstock production. 4) Integrated Co-Firing and CCS for Carbon-Negative Power Generation We modeled co-firing scenarios using the Power Plant Flexible Model (PPFM) to evaluate plant efficiency, greenhouse gas (GHG) emissions, and levelized cost of electricity (LCOE). Without carbon capture and storage (CCS), increasing switchgrass co-firing ratios reduced LCOE from $\$$150/MWh at 0% biomass to $\$$110/MWh at full substitution. Under CCS, costs remained higher (~$\$$250/MWh at 0% biomass) but decreased to $\$$200/MWh at 100% biomass, while enabling net-zero or carbon-negative electricity due to switchgrass sequestration benefits. Although CCS introduced efficiency penalties, pairing it with biomass co-firing offset these impacts and maximized climate benefits. Overall, optimizing co-firing ratios between 60-100%, supported by reliable logistics and storage strategies, emerged as a practical pathway to balance affordability, sustainability, and net-zero or negative GHG emissions while promoting productive reuse of AMLs.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2026

Geology of the One Earth Energy Site

The One Earth Energy site is one of two sites in the Illinois Storage Corridor (ISC) project. The objectives of the ISC project is to accelerate commercial deployment of carbon capture utilization and storage at two individual sites and receive approvals for Underground Injection Control (UIC) Class VI permits for construction at each site. At the One Earth Energy site, an extensive data collection program was undertaken, which included the drilling of a test well (One Earth Energy #1 [OEE #1]), four 2D seismic lines, and a small 3D seismic survey. The OEE #1 well was drilled in 2022 and acquired extensive core, log, and testing data to characterize the subsurface geology of the site. Coring was focused on the storage interval, the Mt. Simon Sandstone, and the confining interval, the Eau Claire Formation. The core and log data were used to evaluate the sedimentology and sequence stratigraphy, as well as to develop the conceptual geologic model. This report includes the geological summaries of the Mt. Simon Sandstone and the Eau Claire Formation. The extensive analysis of the log data is included in the petrophysical section, showing ranges of porosity, estimated pore size, and the mineral content of selected zones in the well. The separate petrographic technical report entitled “Petrographic and Advanced Geologic Characterization Report on One Earth Energy #1 (API# 1211325373)”, report number DOE-UIUC-0031892-04, details thin section point-counting analysis that includes mineralogical and pore space analysis, including grain size analysis, annotated thin section photomicrographs, scanning electron microscopy (SEM) with energy dispersive X-ray spectroscopy (EDS), and statistics of grain size analysis on Mt. Simon thin sections from OEE #1. The final OEE #1 well data to be included in this geology report is the routine core analysis of both whole core plugs and rotary sidewall core plugs. In addition to the OEE #1 well, four 2D seismic lines and a small 3D survey were acquired as part of the overall subsurface geological characterization. This geology report references the seismic interpretation report, entitled “One Earth Energy Site Seismic Interpretation Task 5.0”, report number DOE-UIUC-0031892-07. This report details the stratigraphic and structural interpretation of the 2D and 3D seismic data acquired at the One Earth Energy site. The 2D seismic data was acquired in 2019 and 2021, and the 3D survey was acquired in 2022. The objectives of the seismic programs were to contribute to the subsurface characterization of the Mt. Simon-Eau Claire Storage Complex by evaluating the continuity of potential storage reservoirs and containment intervals across the project area, and to determine if any geologic features are present that would increase containment risk to the proposed carbon storage project.

09 BIOMASS FUELS↗
DOE OSTI2022

Experimental study of the partitioning of some platinum group elements (Pd and Ir) between orthopyroxene and silicate melt

Past experiments and observations on natural samples have largely focused on the roles of olivine and chromite in controlling the behaviour of the platinum-group elements (PGE) during melting and solidification, whereas other phases, such as pyroxene, have gone largely uncharacterized. Here, to address this, experiments have been done to measure the partitioning of Pd (with a subset of results for Ir), between orthopyroxene and silicate melt at 1340 °C, 0.1 MPa and log fO 2 of FMQ - 1 to FMQ + 6 (FMQ = Fayalite-Magnetite-Quartz). The X-ray Absorption Near-Edge Structure (XANES) was measured in a subset of experiment glasses. Glass concentrations of Pd (corrected to unit Pd activity) increase from ~6 to ~650 ug/g over the fO 2 range of experiments. The slope of the solubility-fO 2 relation is consistent with Pd 1+ as the dominant oxidation state, with evidence for Pd 0 and Pd 2+ at the lowest and highest experiment fO 2 , respectively. Consistent with this result, the XANES reveal spectral features similar to Pd 0 and Pd 2+ spectral reference materials (specRM) at the most reduced and oxidized synthesis conditions, respectively. Other lines of evidence require the presence of a third melt species, here interpreted to be Pd 1+ . Values of orthopyroxene/melt partition coefficients for Pd (D Pd Opx/melt ) are 0.0051 (+/-0.006) at log fO 2 < ΔFMQ + 3, increasing with fO 2 to a maximum of 0.013 at ~FMQ + 6. Sodium partition coefficients, expected to be similar to Pd, range from 0.0061 (+/-0.00061) at FMQ + 3, increase to 0.007–0.009 at higher fO 2 , but with no clear systematic trend. A value for D Ir Opx-melt of ~0.6 was measured at ~FMQ + 4, indicating significantly more compatible behaviour for Ir relative to Pd. Partitioning results are interpreted in the context of the Blundy-Wood elastic strain model in which the variation in partitioning is related to ionic radius mismatch to an optimal crystallographic site size. Based on the trend in ionic radius with oxidation state, the estimated ionic radius of Pd 1+ in octahedral coordination is similar to Na 1+ , and comparison to previous orthopyroxene-melt partitioning experiments suggests D Pd1+ opx/melt and DNaopx/melt should be nearly identical, consistent with the results of this study. The ionic radius of VI-fold Pd 2+ is close to the optimal M2 site size, so an increased proportion of this species with fO 2 accounts for the larger values of D Pd opx/melt at the highest fO 2 investigated. The much larger partition coefficient for Ir is consistent with the presence of Ir 2+ , whose estimated ionic radius is close to Fe 2+ and Mg 2+ , as well as predictions for the optimal M1 site size. With the assumption that D Pd opx/melt = D Na opx/melt , combined with a revised value for the Pd content of the primitive mantle, a melting model is presented that better reproduces the Pd concentration of high degree melts from sulfide-free mantle sources.

58 GEOSCIENCES↗
DOE OSTI2026

Mesoscale Organization in Cumulus-Coupled Stratocumulus

Marine cloud systems cover a substantial portion of the world’s oceans. Most of these clouds form relatively close to the ocean surface, typically within one to two kilometers, a region referred to by meteorologists as the marine boundary layer. They are composed predominantly of liquid water, although ice particles can occur in mid- and high-latitude marine clouds during winter. In satellite imagery, these clouds appear bright against the darker ocean surface below, reflecting a large fraction of incoming sunlight back into space that would otherwise warm the ocean. Because marine boundary layer clouds cover such an extensive area of the ocean, they exert a significant influence on Earth’s overall transfer of solar energy absorbed by the surface and thermal energy emitted to space, a balance known as the planetary radiation budget. Marine boundary layer clouds are typically thin, and their formation and dissipation depend on a delicate balance between processes acting at the ocean surface below and the warm, dry air above. They are notoriously difficult to simulate accurately in weather forecast models, which often produce too few marine low clouds in midlatitudes and clouds in tropical regions that are excessively bright, meaning they reflect too much solar radiation. The marine boundary layer is frequently characterized by widespread overcast cloud cover that often transitions from a continuous, single-layer deck to more broken cloud fields toward the tropics. These transitions typically proceed through an intermediate stage in which shallow, broken clouds form beneath the overlying stratiform cloud deck. Once broken clouds develop below the overcast, they frequently self-organize into cloud clusters known as marine boundary layer convective complexes (MBLCCs), although the mechanisms governing the formation and organization of MBLCCs remain poorly understood. Accurately representing these transitions in long-range weather forecast models is essential because they influence the properties of air masses advected over the continental United States and Europe, and they become increasingly important for forecasts on seasonal and longer timescales. We employed two complementary approaches to investigate the processes controlling MBLCCs and their impact on marine cloud cover. Long-term observations from the U.S. Department of Energy’s Eastern North Atlantic (ENA) Observatory provided a unique dataset that allowed us to characterize fundamental properties of MBLCCs, including their typical size and frequency of occurrence. These observations were combined with high-resolution numerical simulations performed on supercomputers to examine the evolution of MBLCCs during cold-air outbreaks over the ENA region.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Operation of helium sub-atmospheric multistage cryogenic centrifugal compressor trains: Part 2 – Transient modeling and pump-down path selection

Low-pressure conditions required for operation of helium cryogenic systems below the normal boiling point (i.e. 4.2 K) are established through a transient process, commonly referred to as ‘pump-down’. This process is defined as the transition from pressures above atmospheric conditions to the saturation pressure which corresponds to a specified operational temperature. The FRIB 2 K system consists of five cryogenic centrifugal compressors which are operated in series. Historically, the pump-down process path has been established through empirical methods and system operator experience. Investigation into the pump-down process at FRIB aimed to develop a pump-down methodology which relies on theoretical model predictions rather than empirically developed process paths. Ensuring stable operation during the pump-down process involved application of a centrifugal compressor performance prediction model, which is described in Part 1 of this paper. Compressor performance maps can be directly used to evaluate the stability of a selected pump-down path and anticipate the overall reliability of the selected path. In conjunction with the compressor performance maps, a system pressure model was developed to estimate the transient pressure response during the pump-down process. Lastly, an explicit equation was developed to establish a mass flow rate profile for the pump-down process. Implementation of the presented methodology (including the developed models) allows for the system operator to determine a continuous pump-down path which maintains compressor stability while conforming to overall system capabilities. Altogether, the methodology presented has resulted in simplification of transient pump-down operations and increased the reliability, stability and efficiency of the pump-down process.

Compressor train control↗
DOE OSTI2025

Development of a Robust Reference Electrode in Aggressive Chemical and Radiation Environments in the Hanford Waste Tanks

The Hanford site stores more than 200 million liters of radioactive and chemically hazardous wastes from the production of weapons materials. The wastes are stored in 177 underground carbon-steel storage tanks, separated between 149 single shell tanks (SSTs) and 28 double shell tanks (DSTs). The DSTs provide critical retrieval and interim storage before the waste is vitrified in the Waste Treatment and Isolation Plant (WTP). The tanks will need to remain in-service far beyond the initial 40-year design life, and effective corrosion control practices must remain in force to extend the tanks’ lifespans. This effort includes direct measurements of corrosion rate (e.g., ultrasonic measurements and corrosion coupons) and electrochemical processes (e.g., linear polarization measurements and open circuit potential measurements). The Hanford site began monitoring the corrosion potential in select DSTs in 2008. Of the 45 reference electrodes that have been installed, 29 have failed and 6 others provided unreliable results. DOE-EM is supporting a 3-year program to develop a chemical and radiation resistant reference electrode for application in the Hanford tanks. The first year of the program focused on understanding the failure mechanism for the reference electrodes and identification of candidate construction materials that would mitigate degradation of the electrodes in the waste environment. During the second year of the program, the objectives were to: 1) test candidate materials under simulated waste conditions, 2) design components that will extend the service life of the electrode, 3) fabricate materials for prototype reference electrodes, and 4) assemble prototype reference electrodes for accelerated testing. The reference electrode is constructed of four principal parts: 1) junction, 2) casing, 3) inner chamber backfill materials, and 4) the sensing wire. Principally, improvements of the junction, casing, and inner chamber backfill materials are being pursued. The junction material at the interface between the waste and the inner chamber of the reference electrode was identified as a critical component in the failure of the reference electrodes. Nine candidate replacement junction materials were tested under simulated waste conditions to evaluate permeation rate. These materials included a variety of polymeric and ceramic materials, some of which were 3-D printed. Thus far, porous polyvinylidene fluoride materials have performed satisfactorily and are being considered for prototype development. The commercial electrode casing materials in general have performed well. Additionally, 3-D printing of chemically and mechanically stable materials is being investigated as a means for further improvement in fabrication consistency. SRNL has also investigated altering the reference electrode design to extend the service life. The new design of the interior of the reference electrode casing creates a longer, more tortuous path between the junction material and the electrode sensing wire. A finite element model was used to optimize the design without adversely impacting the circuit resistance of the electrode during the measurements, thus preserving the measurement accuracy while enhancing the service life. The inner chamber back fill materials are also critical to the performance of the reference electrode. Materials that are resistant to intruding tank waste and provide a conductive path to the sensing wire were investigated. Gel and powder materials that are interspersed with a conductive chloride bearing material were tested for their influence on diffusion and electrode resistance. All the investigated materials and components will be assembled, with collaboration from commercial vendors, to fabricate the initial prototypes. Accelerated testing of the prototypes will be initiated in Year 2 of the program and will be completed in Year 3. A recommendation on the materials of construction and the design of the new robust reference electrode will be presented to the Hanford tank farm facility.

Sykes, Kiana [Savannah River National Laboratory (↗
DOE OSTI2023

End-Use Savings Shapes Measure Documentation: Variable Refrigerant Flow with Heat Recovery and Dedicated Outdoor Air System

Building on the successfully completed effort to calibrate and validate the U.S. Department of Energy's ResStock™ and ComStock™ models over the past 3 years, the objective of this work is to produce national data sets that empower analysts working for federal, state, utility, city, and manufacturer stakeholders to answer a broad range of analysis questions. The goal of this work is to develop energy efficiency, electrification, and demand flexibility end-use load shapes (electricity, gas, propane, or fuel oil) that cover a majority of the high-impact, market-ready (or nearly market-ready) measures. "Measures" refers to energy efficiency variables that can be applied to buildings during modeling. An end-use savings shape is the difference in energy consumption between a baseline building and a building with an energy efficiency, electrification, or demand flexibility measure applied. It results in a time-series profile that is broken down by end use and fuel (electricity or on-site gas, propane, or fuel oil use) at each time step. ComStock is a highly granular, bottom-up model that uses multiple data sources, statistical sampling methods, and advanced building energy simulations to estimate the annual subhourly energy consumption of the commercial building stock across the United States. The baseline model intends to represent the U.S. commercial building stock as it existed in 2018. The methodology and results of the baseline model are discussed in the final technical report of the End-Use Load Profiles project. This documentation focuses on a single heating, ventilation, and air-conditioning (HVAC) end-use savings shape measure - a variable refrigerant flow with heat recovery (VRF HR) heating and cooling system coupled with a dedicated outdoor air system (DOAS) for ventilation. This measure replaces existing multi-zone variable air volume (VAV) systems or single-zone rooftop units (RTU) with a VRF HR system coupled with a DOAS that includes an energy/heat recovery ventilator (E/HRV). The measure covers 53% of exisiting building stock's floor area and is not applicable to HVAC system types using district heating or cooling or buildings/spaces that include high-ventilation spaces such as kitchens where the amount of exhaust air is large. A DOAS with E/HRV is used to provide required outdoor ventilation air to spaces since ventilation air is generally not supplied by a VRF HR system. An exhaust air energy recovery ventilator (ERV ) with sensible and latent heat exchange is added to humid climate zones while a heat recovery ventilator (HRV ) with sensible only exchange is added to drier climate zones. The ERV is modeled as a fixed membrane plate counterflow heat exchanger, while the HRV is modeled as a sensible-only fixed aluminum plate counterflow heat exchanger. Both systems include a bypass (for temperature control and economizer lockout) and minimum exhaust temperature control for frost prevention.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2021

Atomic-scale Imaging of PGM-free Catalyst Active Sites by 30 keV 4D-STEM

Platinum group metal (PGM)-free catalysts have attracted a large amount of attention due to their potential for enabling low-cost, commercially viable hydrogen fuel cells and electrolyzers [1]. Degradation of cell performance remains a significant challenge, however, currently limiting implementation of devices that utilize PGM-free materials [2]. Controlling degradation in these materials requires a better understanding of the atomic structure of active sites, thought to be FeN4 structures within a graphitic carbon lattice, which would enable more accurate prediction of the associated degradation pathways. The exact structural arrangement of active sites in these materials is still debated since a range of structures have been computationally predicted and methods to directly validate these models are still needed [1,3-5].While scanning transmission electron microscopy (STEM) has provided initial glimpses into the nature of the proposed active sites, detailed evaluation of the structure of these sites is challenging since they involve defects, edges, and nitrogen dopants in the graphitic lattice, which are susceptible to beam damage [6,7]. Conventional STEM imaging and spectroscopy methods exacerbate this problem with dose-inefficiency or nonideal contrast characteristics for imaging light and heavy elements simultaneously. A method that minimizes damage while generating dose-efficient, easily-interpretable contrast for both light and heavy elements is therefore needed to facilitate imaging of sensitive active site atomic structure.Here, we demonstrate direct atomic-scale imaging of PGM-free catalyst active sites by low-voltage four-dimensional (4D)-STEM. To accomplish this, we pair a 30 keV aberration-corrected probe, which minimizes knock-on damage, with a fast pixelated detector that has optimal performance at low beam energies [8]. We show how this setup enables relatively simple center-of-mass (CoM) techniques [9,10] to produce images with an increased signal-to-noise ratio (SNR) and light-element contrast over conventional imaging modes, allowing the entire active site structure to be imaged at the atomic scale. Moreover, we show how electron ptychography [11,12] enables images with further improved characteristics to be obtained, for example by minimizing residual aberrations, which provides a more accurate structural representation. The increased understanding that these low-voltage 4D-STEM techniques will provide about the atomic structure of PGM-free active sites and their associated degradation pathways will facilitate rational design of next-generation materials, promoting development of low-cost hydrogen fuel cells, electrolyzers, and other energy conversion devices [13]. References:[1] U Martinez et al., Adv. Mater. 31 (2019), p. 1806545.[2] Y Shao et al., Adv. Mater. 31 (2019), p. 1807615.[3] J Kneebone et al., J. Phys. Chem. C 121, (2017), p.16283.[4] T Mineva et al., ACS Catal. 9 (2019), p. 9359.[5] J Li et al., Nat. Catal. 4 (2021), p. 10.[6] T Susi et al., ACS Nano 6 (2012), p. 8837.[7] P Zelenay and DJ Myers, US Department of Energy Hydrogen and Fuel Cells Program 2017 Annual Merit Review and Peer Evaluation Meeting, Washington, DC (2017).[8] H Ryll et al., J. Inst. 11 (2016), p. P04006.[9] K Müller et al., Nat. Commun. 5 (2014), p. 5653.[10] I Lazic et al., Ultramicroscopy 160 (2016), p. 265.[11] H Yang et al., Nat. Commun. 7 (2016), p. 12532.[12] Y Jiang et al., Nature 559 (2018), p. 343. [13] Research sponsored by the Hydrogen and Fuel Cell Technologies Office, Office of Energy Efficiency and Renewable Energy, US Department of Energy (DOE). Research was conducted at the Center for Nanophase Materials Sciences, which is a DOE Office of Science User Facility.

Zachman, Michael↗
DOE OSTI2024

The Transactive Energy Network Template Metamodel

While transactive energy, which is defined as an allocation of electricity based on dynamically discovered values or prices, has been extensively studied, its uptake and use has been slow. This report describes a tool, the transactive network template, which should hasten the creation and uptake of transactive energy networks. Some basic principles of transactive energy are familiar from existing wholesale electricity markets. Locational prices are calculated today for zones within bulk electric transmission systems. Locational prices differ while accounting for the locational costs of electricity generation and the losses and constraints incurred when electricity is transmitted from generators and distributed to consumers. A transactive energy network might include these transmission zones. However, current research strives to apply transactive energy also in electricity distribution circuits, buildings, and even for individual generating and consuming devices. At the same time, researchers explore how to apply transactive energy in real time during increasingly shorter time intervals. Automated computational agents become necessary as transactive energy becomes applied to smaller circuit zones and at faster dynamic timescales. A transactive energy network is an example of a multi-agent system. Each zone in the network is represented by its transactive agent, which makes decisions for and acts on behalf of a business entity that is responsible for and manages one of the circuit regions. A transactive energy network is also an example of a decentralized, distributed control system. Control decisions and responsibilities are distributed among the network’s transactive agents. The transactive agents are independent; that is, there typically is no centralized authority or oversight function. Instead, transactive agents exchange transactive signals and thereby negotiate the prices and quantities of electricity that they will exchange. Initially, the circuit regions and responsibilities of transactive agents appear to be very dissimilar. Each circuit region may comprise transmission, distribution, or building-level circuits. Each has a unique position and electrical connectivity within the transactive energy network. Each possesses unique assets that either generate or consume electricity, and these (e.g., renewable energy generator, diesel generator, aggregate utility load, building load, space conditioning, refrigerator, etc.) may further differ in their price flexibility and in their strategies for responding to dynamic electricity prices. Given such diversity, an implementer’s first inclination might be to start from scratch to define all these devices and to engineer their seemingly unique interactions. Given that each implementer’s perspective may be narrow within a transactive energy network, it is unlikely that uniquely engineered systems would interact well. This is where the transactive network template is applicable. The transactive network template is a metamodel that has been developed to guide implementers as they configure their own transactive agent within a network of such agents. The object-oriented design of the transactive network template provides basic code object types that may be used and extended by implementers to represent each of the assets in their circuit region. These objects further facilitate the transactive agent’s necessary computations, which are divided among responsibilities to schedule power usage, balance electric supply and demand, and coordinate the exchange of electricity with the other transactive agents. This report addresses the conceptual transactive network template design. Implementers are directed to more formal design documents and reference implementations. A Python™-based1 reference implementation of the transactive network template has been coded, and three implementations have been configured to represent a national laboratory and two university campuses. Version 2 of the transactive node template generalizes the market class and its methods to facilitate multiple, and more diverse market coordination mechanisms than were facilitated by and demonstrated using Version 1. Version 3 includes new Appendix B, which addresses the designs of methods that would make dynamic prices track approved electricity rates. In the future, the author wishes to make the transactive network template more generally applicable to networks that require more accurate power flow. Development of the transactive network template is jointly funded by the U.S. Department of Energy (DOE) Energy Efficiency and Renewable Energy and the DOE Office of Electricity. In late 2015, one of the first projects to be funded by the DOE Grid Laboratory Modernization Laboratory Consortium was the Clean Energy and Transactive Campus project, led by Pacific Northwest National Laboratory. DOE funds were matched by an investment by the Washington Department of Commerce through its Clean Energy Fund. The transactive network template was developed to guide the implementation of transactive energy networks within this project’s scope.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2024

Investigation of powertrain system decarbonization using electrically assisted turbocharging and hybridization in off-road vehicles

In recent years, the causes, effects, and existential threat of a global anthropogenic climate shift have drawn significant attention and stimulated mitigation efforts from all genres of scientific, political, and industrial bodies. The greenhouse effect and the detrimental environmental impact of excess greenhouse gas (GHG) emissions, like carbon dioxide, is well studied and targeted as the primary culprit for aversive action. However, some fields exist where reducing GHG emissions is met by considerable challenges. One such field is the production and operations of off-road vehicles. Applications of these vehicles are highly diverse and are often characterized by rugged, especially transient, and power intensive duty cycles that make one-fits-all vehicle configuration solutions impractical. This research surveys existing literature to identify the modern technologies packages and challenges that face development and configuration of powertrain systems which currently navigate the regulated emissions and unique duty cycle requirements of this market space. A novel powertrain concept is proposed and evaluated with respect to the pinnacle objectives of load performance improvement, criteria pollutant reduction, and reducing the life cycle GHG intensity of its operation. A sure-fire path to vehicular GHG reduction is through improving the fuel efficiency of internal combustion engines (ICEs), an entrenched component of the off-road vehicle sector. Unfortunately, this is more easily said than done. An approach that has proven successful in this endeavor is engine downsizing and turbocharging, where a larger engine is replaced with a smaller one with added air system boosting via turbocharger to reduce frictional and pumping losses while also enabling access to additional fuel energy. However, practical realization of these potential benefits is often impeded by the transient response capability of the smaller engine across the operating space. For this reason, downsized ICE powertrains have turned to electrified forced induction systems (EFISs) for a decoupling of exhaust energy and engine speed from boost capability. Platformed on 48V hybrid technology, these systems introduce the need for more sophisticated controls around the engine gas-exchange process for the management of boost performance and exhaust gas emissions. On this account, simulation studies utilizing a GT-POWER model of a turbocharged 4.5 L engine outfit with an EFIS using an electrically driven compressor (eBooster®) are conducted to provide insight into the performance of this air handling architecture on an off-road engine. The results show that improvement in transient torque response time in sync with reduction in engine-out soot and NOx emissions are possible with an engine recalibration that leverages the transient air-fuel ratio authority of the eBooster®. Benefits are further demonstrated when duty cycle simulations of the 48V mild-hybrid engine concept are exercised, showing an acute decrease in cumulative fuel usage and soot production. Powertrain hybridization is another technological pathway achieving pronounced GHG reduction successes in modern on-road vehicle applications through integration of Li-ion battery technology. In the off-road vehicle segment, a review of available literature concludes that hybridized architectures are present but generally lack the depth of technologies that have both high specific energy and power capabilities, and thus are limited in their inclusion of Li-ion batteries for ICE assistance and enhanced energy storage capability. Therefore, building on the mild-hybrid engine results, the downsized and eBoosted engine concept was integrated into a larger high-voltage battery-hybrid series-electric powertrain system. Hybrid powertrain parameter sensitivity studies were carried out in a numerical charge-sustaining framework, providing novel insights into power flows between the battery and the engine and how their respective capabilities and operation contribute to GHG and criteria pollutant emissions of diverse duty cycles. Application of supervisory power management introduced robustness into the power sourcing and battery SOC control process and showed that optimum specification of battery properties can yield synergies between GHG emissions and battery energy capacity. Furthermore, examination of recent literature on Li-ion batteries has shown that pack manufacturing is a highly energy intensive process, thereby producing considerable quantities of GHGs that scale with energy storage capacity. Also scaling with a battery’s energy storage capacity is its investment cost. In consideration of these factors, an inclusive technoeconomic and GHG life cycle analysis is conducted. This analysis systematically compares the carbon footprint and total cost of ownership associated with the proposed hybrid powertrain concept to reference and alternative powertrain configurations, facilitating a thorough evaluation of the decarbonization effectiveness and economic viability.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2024

IoT-Based Comfort Control and Fault Diagnostics System for Energy-Efficient Homes

This project studies an Internet of Things (IoT)-based comfort control and fault diagnostics system (referred as iComfort in this report) for energy-efficient homes. The system delivers an occupant-comfort-oriented thermal environment adaptive to fault scenarios and achieves HVAC energy savings in a cost-effective and straightforward way. This smart iComfort home system consists of the following key features. 1) Cost-effectiveness and scalability of the entire hardware and software system: The system includes low-cost temperature, humidity, and airflow sensors, and a Raspberry Pi-based local hub that interfaces with the cloud and IoT-enabled devices. The cost is low, not only for sensors, but also the costs associated with sensor installation, system setup and commissioning, data communication and storage, and data analytics (e.g., the development of automated fault detection and diagnosis (AFDD), as well as adaptive control strategies that are both computationally efficient and practical to implement). 2) Energy performance and user satisfaction: The system delivers user satisfaction and energy savings. This includes a) ease of use, b) optimal occupant thermal comfort, and c) accurate system feedback (e.g., low false alarm of AFDD strategies). 3) Favorable demonstrated prototype performance: The prototype tested at the Pacific Northwest National Laboratory (PNNL) Lab Homes demonstrates the accuracy of fault detections and diagnoses and shows thermal comfort improvement and energy savings through adaptive and optimal HVAC operations.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2020

ZPPR-15 Small Reactivity Worth Experiments

In addition to measuring the worth of sodium voiding and the worth of simulated control rods, the ZPPR staff measured the Doppler worth of four standard samples, the worth of axial expansion and the worth of radial bowing in ZPPR-15. Doppler sample worths were measured in ZPPR-15A, ZPPR-15B and ZPPR-15D. The Doppler samples were natural UO 2 , depleted uranium metal, depleted U-10Zr alloy and 33% enriched UO 2 . These samples were placed in a sample capsule in the inner core of ZPPR-15 and heated to various temperatures between 300 K and 1100 K. The resulting changes in reactivity relative to the reference configuration were measured to determine the Doppler worths of the samples. Special segmented drawers were constructed to measure the worth of axial expansion in ZPPR15. The segments were connected to each other, and the back segment was connected to a spring-loaded cable. Pulling the cable introduced small gaps between drawer segments to simulate axial expansion, and releasing the cable eliminated those gaps. The worth of this simulated axial expansion was measured in ZPPR-15A, ZPPR-15B and ZPPR-15D. The worth of radial bowing was measured in ZPPR-15, but the experimenters regarded the result as unsatisfactory. Radial bowing was measured by two methods in ZPPR-17A, so the ZPPR-17A bowing measurements were analyzed in place of the unpublished ZPPR-15 radial bowing measurement. The first ZPPR-17A measurement consisted of rearranging the plates in 96 core drawers at the core-radial blanket boundary to simulate outward motion of the fuel during bowing. The second ZPPR-17A measurement used a new bowing oscillator to move the core plates a small distance vertically in a special drawer. The published uncertainties for the Doppler worth, axial expansion worth and radial bowing worth measurements are the statistical uncertainties in the measurements. In reality, the published uncertainty for each of these measurements is just one component of the total uncertainty. There are additional uncertainties specific to each measurement and a common uncertainty related to conversion from the natural measurement units, cents, to pcm for calculations. A full uncertainty analysis was performed for each measurement. The significant uncertainties were quantified, and a total uncertainty was determined for each measurement. The ZPPR-15 and ZPPR-17A experimental records were used to create detailed as-built Monte Carlo models of the Doppler worth, axial expansion and radial bowing measurement configurations.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

NbTa_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys niobium-tantalum (Nb-Ta). The electronic structures of alloys have been calculated using Vienna Ab initio Simulation Package (VASP). Within this package the DFT approach is used to reduce many-body Schrodinger equation to set of single particle Kohn-Sham (KS) equations. The generalized electronic exchange-correlation functional is described by generalized gradient approximation with the Perdew-Burke-Ernzerhof parametrization. The electron-ion interactions is described by pseudopotentials developed within the plane-wave basis projector augmented-wave (PAW) approach \cite{PAW}. These pseudopotentials are available at the VASP portal (http://cms.mpi.univie.ac.at/vasp/). Our calculations have been run with the pseudopotentials treating s and p semi-core states as valence in case for the elements Nb. For Ta, p semi-core states as valence were chosen. The electronic densities and potentials are expanded over plane-waves with energy cutoff of 350 eV. 2x2x2 k-mesh and normal precision were used. The alloys were modeled by supercell containing 128 randomly distributed atoms. At initial step the atoms occupy perfect bcc lattice cites. This initial structure was optimized until energy changes less than 1e-6 eV, while forces acting on atoms don't exceed 1e-2 eV/angstrom. The electron-ion interaction is described by PAW pseudopotentials. The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 4. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 3,100 randomized atomic structures over 31 chemical compositions. The calculations have been collected on NERSC-Perlmutter using the VASP 6.3.2. The VASP calculations for every atomic structure have been performed in 2 main steps: 1. Starting from an ideal body-centered-cubic (BCC) structure, geometry optimization with low precision has been executed to perform a preliminary optimization of the atomic structure. The output for this calculations is available in the files 0.CONTCAR, 0.OUTCAR, rlx1.out. 2. Using the atomic structure resulting from the preliminary geometry optimization, a second geometry optimization has been performed using normal precision. The output for this calculations is available in the files CONTCAR, OUTCAR, rlx2.out, vaspout.h5, and vasprun.xml. Cases 1-10 have been run without generating the file 'vaspout.h5'. Every chemical composition sampled across the composition range in the dataset has its own directory. The convention used to name the directories for ternary alloys is AXBYCZ, where A, B, and C refer to the constituents, and X, Y, and Z are positive integers that represent the number of atoms for each constituent and their values still sum up to 128. Each atomic structure associated with a specific chemical composition has its own sub-directory within the directory of the corresponding chemical composition. The sub-directories for each atomic structure for each chemical composition are named 'case-*', where * is a positive integer that spans all the values from 1 through 100, extremes included. The files contained in each sub-directory 'case-*' for each atomic structure are as follows: FILES contained in each subdirectory with name case-N where N ranges between 11 and 100, extremes included: 1. INCAR: input file that contains various parameters and settings for controlling the behavior of the electronic structure calculations 2. KPOINTS: input file that specifies the Bloch vectors (k points) used to sample the Brillouin zone 3. 0.POSCAR: input file that defines the atomic structure of a system 4. 0.CONTCAR: output file that provides the atomic positions and cell parameters after the first geometry optimization has been run with the precision variable set to PREC=Low in the INCAR file 5. 0.OUTCAR: output file that contains detailed information about the progress of a calculation after the first geometry optimization has been run with the precision variable set to PREC=Low in the INCAR file 6. rlx1.out: file with diagnostic information about the execution of the first geometry optimization with precision variable set to PREC=Low in the INCAR file 7. POSCAR: input file that defines the atomic structure of a system after the first geometry optimization has been run at low precision. This represents the input for the second geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 8. CONTCAR: output file that provides the atomic positions and cell parameters after the second geometry optimization has been run with the precision variable set to PREC=Normal in the INCAR file 9. OUTCAR: output file that contains detailed information about the progress of a calculation after the second geometry optimization has been run with the precision variable set to PREC=Normal in the INCAR file 10. rlx2.out: file with diagnostic information about the execution of the second geometry optimization with precision variable set to PREC=Normal in the INCAR file 11. vaspout.h5: hierarchical HDF5 file containing the inputs and outputs of a VASP calculation. To analyze the data in this file we recommend using py4vasp. This file is only produced if the VASP version used is compiled with HDF5 support 12. vasprun.xml: contains similar information to OUTCAR, but in an xml format. Subdirectories with name case-N, where N ranges between 1 and 10 (extremes included) contain all the files listed above except 'vaspout.h5'. Subdirectories with name case-N, where N ranges between 41 and 60 (extremes included), contain a duplicate copy of the files listed above except for KPOINTS. The names of the duplicate files end with -bis, and correspond to a second VASP calculation that has converged to a different optimized geometry. This research is sponsored by the Artificial Intelligence Initiative as part of the Laboratory Directed Research and Development (LDRD) Program of Oak Ridge National Laboratory, managed by UT-Battelle, LLC, for the US Department of Energy under contract DE-AC05-00OR22725. This work used resources of the Oak Ridge Leadership Computing Facility, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725, under Directorate Discretionary awards MAT025 (Materials Science) and LRN026 (Machine Learning), and INCITE award MAT201. This work also used resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231, under award ERCAP0025216. REFERENCES (1) Kresse, G. and Hafner, J. Ab initio molecular dynamics for liquid metals. Phys. review B 47, 558 (1993). (2) Kresse, G. and Hafner, J. Ab initio molecular-dynamics simulation of the liquid-metal-amorphous-semiconductor transition in germanium. Phys. Rev. B 49, 14251 (1994) (3) Kresse, G. and Furthmüller, J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. materials science 6, 15-50 (1996) (4) Kresse, G. and Furthmüller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. review B 54, 11169 (1996) (5) Kresse, G. and Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. review b 59, 1758 (1999)

36 MATERIALS SCIENCE↗
DOE OSTI2023

TaV_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys tantalum-vanadium (Tanu-V). The electronic structures of alloys have been calculated using Vienna Ab initio Simulation Package (VASP). Within this package the DFT approach is used to reduce many-body Schrodinger equation to set of single particle Kohn-Sham (KS) equations. The generalized electronic exchange-correlation functional is described by generalized gradient approximation with the Perdew-Burke-Ernzerhof parametrization. The electron-ion interactions is described by pseudopotentials developed within the plane-wave basis projector augmented-wave (PAW) approach. These pseudopotentials are available at the VASP portal (http://cms.mpi.univie.ac.at/vasp/). Our calculations have been run with the pseudopotentials treating s and p semi-core states as valence in case for the element V. For Ta, p semi-core states as valence were chosen. The electronic densities and potentials are expanded over plane-waves with energy cutoff of 350 eV. 2x2x2 k-mesh and normal precision were used. The alloys were modeled by supercell containing 128 randomly distributed atoms. At initial step the atoms occupy perfect bcc lattice cites. This initial structure was optimized until energy changes less than 1e-6 eV, while forces acting on atoms don't exceed 1e-2 eV/angstrom. The electron-ion interaction is described by PAW pseudopotentials. The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 4. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 3,100 randomized atomic structures over 31 chemical compositions. The calculations have been collected on NERSC-Perlmutter and OLCF-Summit using the VASP 6.3.2. The VASP calculations for every atomic structure have been performed in 2 main steps: 1. Starting from an ideal body-centered-cubic (BCC) structure, geometry optimization with low precision has been executed to perform a preliminary optimization of the atomic structure. The output for this calculations is available in the files 0.CONTCAR, 0.OUTCAR, rlx1.out. 2. Using the atomic structure resulting from the preliminary geometry optimization, a second geometry optimization has been performed using normal precision. The output for this calculations is available in the files CONTCAR, OUTCAR, rlx2.out, vaspout.h5, and vasprun.xml. Cases 1-10 have been run without generating the file 'vaspout.h5'. Every chemical composition sampled across the composition range in the dataset has its own directory. The convention used to name the directories for binary alloys is AXBY, where A and B refer to the constituents, whereas X and Y are positive integers that represent the number of atoms for each constituent and their values still sum up to 128. Each atomic structure associated with a specific chemical composition has its own sub-directory within the directory of the corresponding chemical composition. The sub-directories for each atomic structure for each chemical composition are named 'case-*', where * is a positive integer that spans all the values from 1 through 100, extremes included. The files contained in each sub-directory 'case-*' for each atomic structure are as follows: FILES contained in each subdirectory with name case-N where N ranges between 11 and 100, extremes included: 1. INCAR: input file that contains various parameters and settings for controlling the behavior of the electronic structure calculations 2. KPOINTS: input file that specifies the Bloch vectors (k points) used to sample the Brillouin zone 3. 0.POSCAR: input file that defines the atomic structure of a system 4. 0.CONTCAR: output file that provides the atomic positions and cell parameters after the first geometry optimization has been run with the precision variable set to PREC=Low in the INCAR file 5. 0.OUTCAR: output file that contains detailed information about the progress of a calculation after the first geometry optimization has been run with the precision variable set to PREC=Low in the INCAR file 6. rlx1.out: file with diagnostic information about the execution of the first geometry optimization with precision variable set to PREC=Low in the INCAR file 7. POSCAR: input file that defines the atomic structure of a system after the first geometry optimization has been run at low precision. This represents the input for the second geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 8. CONTCAR: output file that provides the atomic positions and cell parameters after the second geometry optimization has been run with the precision variable set to PREC=Normal in the INCAR file 9. OUTCAR: output file that contains detailed information about the progress of a calculation after the second geometry optimization has been run with the precision variable set to PREC=Normal in the INCAR file 10. rlx2.out: file with diagnostic information about the execution of the second geometry optimization with precision variable set to PREC=Normal in the INCAR file 11. vaspout.h5: hierarchical HDF5 file containing the inputs and outputs of a VASP calculation. To analyze the data in this file we recommend using py4vasp. This file is only produced if the VASP version used is compiled with HDF5 support 12. vasprun.xml: contains similar information to OUTCAR, but in an xml format. Subdirectories with name case-N, where N ranges between 1 and 10 (extremes included) contain all the files listed above except 'vaspout.h5'. Subdirectories with name case-N, where N ranges between 41 and 60 (extremes included), contain a duplicate copy of the files listed above except for KPOINTS. The names of the duplicate files end with -bis, and correspond to a second VASP calculation that has converged to a different optimized geometry. This research is sponsored by the Artificial Intelligence Initiative as part of the Laboratory Directed Research and Development (LDRD) Program of Oak Ridge National Laboratory, managed by UT-Battelle, LLC, for the US Department of Energy under contract DE-AC05-00OR22725. This work used resources of the Oak Ridge Leadership Computing Facility, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725, under Directorate Discretionary awards MAT025 (Materials Science) and LRN026 (Machine Learning), and INCITE award MAT201. This work also used resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231, under award ERCAP0025216. REFERENCES (1) Kresse, G. and Hafner, J. Ab initio molecular dynamics for liquid metals. Phys. review B 47, 558 (1993). (2) Kresse, G. and Hafner, J. Ab initio molecular-dynamics simulation of the liquid-metal-amorphous-semiconductor transition in germanium. Phys. Rev. B 49, 14251 (1994) (3) Kresse, G. and Furthmuller, J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. materials science 6, 15-50 (1996) (4) Kresse, G. and Furthmuller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. review B 54, 11169 (1996) (5) Kresse, G. and Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. review b 59, 1758 (1999)

36 MATERIALS SCIENCE↗
DOE OSTI2023

NbV_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys niobium-vanadium (Nb-V). The electronic structures of alloys have been calculated using Vienna Ab initio Simulation Package (VASP). Within this package the DFT approach is used to reduce many-body Schrodinger equation to set of single particle Kohn-Sham (KS) equations. The generalized electronic exchange-correlation functional is described by generalized gradient approximation with the Perdew-Burke-Ernzerhof parametrization. The electron-ion interactions is described by pseudopotentials developed within the plane-wave basis projector augmented-wave (PAW) approach \cite{PAW}. These pseudopotentials are available at the VASP portal (http://cms.mpi.univie.ac.at/vasp/). Our calculations have been run with the pseudopotentials treating s and p semi-core states as valence in case for the elements Nb and V. The electronic densities and potentials are expanded over plane-waves with energy cutoff of 350 eV. 2x2x2 k-mesh and normal precision were used. The alloys were modeled by supercell containing 128 randomly distributed atoms. At initial step the atoms occupy perfect bcc lattice cites. This initial structure was optimized until energy changes less than 1e-6 eV, while forces acting on atoms don't exceed 1e-2 eV/angstrom. The electron-ion interaction is described by PAW pseudopotentials. The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 4. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 3,100 randomized atomic structures over 31 chemical compositions. The calculations have been collected on NERSC-Perlmutter and OLCF-Summit using the VASP 6.3.2. The VASP calculations for every atomic structure have been performed in 2 main steps: 1. Starting from an ideal body-centered-cubic (BCC) structure, geometry optimization with low precision has been executed to perform a preliminary optimization of the atomic structure. The output for this calculations is available in the files 0.CONTCAR, 0.OUTCAR, rlx1.out. 2. Using the atomic structure resulting from the preliminary geometry optimization, a second geometry optimization has been performed using normal precision. The output for this calculations is available in the files CONTCAR, OUTCAR, rlx2.out, vaspout.h5, and vasprun.xml. Cases 1-10 have been run without generating the file 'vaspout.h5'. Every chemical composition sampled across the composition range in the dataset has its own directory. The convention used to name the directories for binary alloys is AXBY, where A and B refer to the constituents, whereas X and Y are positive integers that represent the number of atoms for each constituent and their values still sum up to 128. Each atomic structure associated with a specific chemical composition has its own sub-directory within the directory of the corresponding chemical composition. The sub-directories for each atomic structure for each chemical composition are named 'case-*', where * is a positive integer that spans all the values from 1 through 100, extremes included. The files contained in each sub-directory 'case-*' for each atomic structure are as follows: FILES contained in each subdirectory with name case-N where N ranges between 11 and 100, extremes included: 1. INCAR: input file that contains various parameters and settings for controlling the behavior of the electronic structure calculations 2. KPOINTS: input file that specifies the Bloch vectors (k points) used to sample the Brillouin zone 3. 0.POSCAR: input file that defines the atomic structure of a system 4. 0.CONTCAR: output file that provides the atomic positions and cell parameters after the first geometry optimization has been run with the precision variable set to PREC=Low in the INCAR file 5. 0.OUTCAR: output file that contains detailed information about the progress of a calculation after the first geometry optimization has been run with the precision variable set to PREC=Low in the INCAR file 6. rlx1.out: file with diagnostic information about the execution of the first geometry optimization with precision variable set to PREC=Low in the INCAR file 7. POSCAR: input file that defines the atomic structure of a system after the first geometry optimization has been run at low precision. This represents the input for the second geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 8. CONTCAR: output file that provides the atomic positions and cell parameters after the second geometry optimization has been run with the precision variable set to PREC=Normal in the INCAR file 9. OUTCAR: output file that contains detailed information about the progress of a calculation after the second geometry optimization has been run with the precision variable set to PREC=Normal in the INCAR file 10. rlx2.out: file with diagnostic information about the execution of the second geometry optimization with precision variable set to PREC=Normal in the INCAR file 11. vaspout.h5: hierarchical HDF5 file containing the inputs and outputs of a VASP calculation. To analyze the data in this file we recommend using py4vasp. This file is only produced if the VASP version used is compiled with HDF5 support 12. vasprun.xml: contains similar information to OUTCAR, but in an xml format. Subdirectories with name case-N, where N ranges between 1 and 10 (extremes included) contain all the files listed above except 'vaspout.h5'. Subdirectories with name case-N, where N ranges between 41 and 60 (extremes included), contain a duplicate copy of the files listed above except for KPOINTS. The names of the duplicate files end with -bis, and correspond to a second VASP calculation that has converged to a different optimized geometry. This research is sponsored by the Artificial Intelligence Initiative as part of the Laboratory Directed Research and Development (LDRD) Program of Oak Ridge National Laboratory, managed by UT-Battelle, LLC, for the US Department of Energy under contract DE-AC05-00OR22725. This work used resources of the Oak Ridge Leadership Computing Facility, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725, under Directorate Discretionary awards MAT025 (Materials Science) and LRN026 (Machine Learning), and INCITE award MAT201. This work also used resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231, under award ERCAP0025216. REFERENCES (1) Kresse, G. and Hafner, J. Ab initio molecular dynamics for liquid metals. Phys. review B 47, 558 (1993). (2) Kresse, G. and Hafner, J. Ab initio molecular-dynamics simulation of the liquid-metal-amorphous-semiconductor transition in germanium. Phys. Rev. B 49, 14251 (1994) (3) Kresse, G. and Furthmüller, J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. materials science 6, 15-50 (1996) (4) Kresse, G. and Furthmüller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. review B 54, 11169 (1996) (5) Kresse, G. and Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. review b 59, 1758 (1999)

36 MATERIALS SCIENCE↗
DOE OSTI2024

NbZr_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys niobium-zirconium (Nb-Zr). The electronic structures of alloys have been calculated using Vienna Ab initio Simulation Package (VASP). Within this package the DFT approach is used to reduce many-body Schrodinger equation to set of single particle Kohn-Sham (KS) equations. The generalized electronic exchange-correlation functional is described by generalized gradient approximation with the Perdew-Burke-Ernzerhof parametrization. The electron-ion interactions is described by pseudopotentials developed within the plane-wave basis projector augmented-wave (PAW) approach \cite{PAW}. These pseudopotentials are available at the VASP portal (http://cms.mpi.univie.ac.at/vasp/). Our calculations have been run with the pseudopotentials treating s and p semi-core states as valence in case for the elements Nb and Zr. The electronic densities and potentials are expanded over plane-waves with energy cutoff of 350 eV. 2x2x2 k-mesh and normal precision were used. The alloys were modeled by supercell containing 128 randomly distributed atoms. At initial step the atoms occupy perfect bcc lattice cites. This initial structure was optimized until energy changes less than 1e-6 eV, while forces acting on atoms don't exceed 1e-2 eV/angstrom. The electron-ion interaction is described by PAW pseudopotentials. The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 4. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 3,100 randomized atomic structures over 31 chemical compositions. The calculations have been collected on NERSC-Perlmutter and OLCF-Summit using the VASP 6.3.2. The VASP calculations for every atomic structure have been performed in 2 main steps: 1. Starting from an ideal body-centered-cubic (BCC) structure, geometry optimization with low precision has been executed to perform a preliminary optimization of the atomic structure. The output for this calculations is available in the files 0.CONTCAR, 0.OUTCAR, rlx1.out. 2. Using the atomic structure resulting from the preliminary geometry optimization, a second geometry optimization has been performed using normal precision. The output for this calculations is available in the files CONTCAR, OUTCAR, rlx2.out, vaspout.h5, and vasprun.xml. Cases 1-10 have been run without generating the file 'vaspout.h5'. Every chemical composition sampled across the composition range in the dataset has its own directory. The convention used to name the directories for binary alloys is AXBY, where A and B refer to the constituents, whereas X and Y are positive integers that represent the number of atoms for each constituent and their values still sum up to 128. Each atomic structure associated with a specific chemical composition has its own sub-directory within the directory of the corresponding chemical composition. The sub-directories for each atomic structure for each chemical composition are named 'case-*', where * is a positive integer that spans all the values from 1 through 100, extremes included. The files contained in each sub-directory 'case-*' for each atomic structure are as follows: FILES contained in each subdirectory with name "case-N" where N ranges between 11 and 100, extremes included: 1. INCAR: input file that contains various parameters and settings for controlling the behavior of the electronic structure calculations 2. KPOINTS: input file that specifies the Bloch vectors (k points) used to sample the Brillouin zone 3. 0.POSCAR: input file that defines the atomic structure of a system 4. 0.CONTCAR: output file that provides the atomic positions and cell parameters after the first geometry optimization has been run with the precision variable set to PREC=Low in the INCAR file 5. 0.OUTCAR: output file that contains detailed information about the progress of a calculation after the first geometry optimization has been run with the precision variable set to PREC=Low in the INCAR file 6. rlx1.out: file with diagnostic information about the execution of the first geometry optimization with precision variable set to PREC=Low in the INCAR file 7. POSCAR: input file that defines the atomic structure of a system after the first geometry optimization has been run at low precision. This represents the input for the second geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 8. CONTCAR: output file that provides the atomic positions and cell parameters after the second geometry optimization has been run with the precision variable set to PREC=Normal in the INCAR file 9. OUTCAR: output file that contains detailed information about the progress of a calculation after the second geometry optimization has been run with the precision variable set to PREC=Normal in the INCAR file 10. rlx2.out: file with diagnostic information about the execution of the second geometry optimization with precision variable set to PREC=Normal in the INCAR file 11. vaspout.h5: hierarchical HDF5 file containing the inputs and outputs of a VASP calculation. To analyze the data in this file we recommend using py4vasp. This file is only produced if the VASP version used is compiled with HDF5 support 12. vasprun.xml: contains similar information to OUTCAR, but in an xml format. 13. CHGCAR: contains the charge density data of a system. This data is crucial for analyzing electronic structures, calculating electrostatic potential, and studying the distribution of charge in a crystal or molecular system FILES contained in each subdirectory with name "case-N" where N ranges between 1 and 10, extremes included: 1. INCAR: input file that contains various parameters and settings for controlling the behavior of the electronic structure calculations 2. KPOINTS: input file that specifies the Bloch vectors (k points) used to sample the Brillouin zone 3. {ID}.POSCAR: input file that defines the atomic structure of a system at the beginning of ID execution of geometry optimization with PREC=LOW 4. {ID}.CONTCAR: output file that provides the atomic positions and cell parameters at the end of ID execution of geometry optimization with PREC=LOW in the INCAR file 5. {ID}.OUTCAR: output file that contains detailed information about the progress of a calculation after the ID execution of geometry optimization that has been run with the precision variable set to PREC=Low in the INCAR file 6. rlx1.{ID}.out: file with diagnostic information about the execution of the ID execution of the geometry optimization with precision variable set to PREC=Low in the INCAR file 7. N{ID}.POSCAR: input file that defines the atomic structure of a system after the geometry optimization run at low precision. This represents the input for the ID execution of the second geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 8. N{ID}.CONTCAR: output file that provides the atomic positions and cell parameters after the ID execution of the geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 9. N{ID}.OUTCAR: output file that contains detailed information about the progress of a calculation after the ID execution of the geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 10. rlx2.{ID}.out: file with diagnostic information about the ID execution of geometry optimization with precision variable set to PREC=Normal in the INCAR file 11. vaspout.h5: hierarchical HDF5 file containing the inputs and outputs of a VASP calculation. To analyze the data in this file we recommend using py4vasp. This file is only produced if the VASP version used is compiled with HDF5 support 12. vasprun.xml: contains similar information to OUTCAR, but in an xml format. 13. CHGCAR: contains the charge density data of a system. This data is crucial for analyzing electronic structures, calculating electrostatic potential, and studying the distribution of charge in a crystal or molecular system This research is sponsored by the Artificial Intelligence Initiative as part of the Laboratory Directed Research and Development (LDRD) Program of Oak Ridge National Laboratory, managed by UT-Battelle, LLC, for the US Department of Energy under contract DE-AC05-00OR22725. This work used resources of the Oak Ridge Leadership Computing Facility, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725, under Directorate Discretionary awards MAT025 (Materials Science) and LRN026 (Machine Learning), and INCITE award MAT201. This work also used resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231, under award ERCAP0025216. REFERENCES (1) Kresse, G. & Hafner, J. Ab initio molecular dynamics for liquid metals. Phys. review B 47, 558 (1993). (2) Kresse, G. & Hafner, J. Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium. Phys. Rev. B 49, 14251 (1994) (3) Kresse, G. & Furthmüller, J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. materials science 6, 15–50 (1996) (4) Kresse, G. & Furthmüller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. review B 54, 11169 (1996) (5) Kresse, G. & Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. review b 59, 1758 (1999)

36 MATERIALS SCIENCE↗
DOE OSTI2024

TaZr_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys tantalum-zirconium (Ta-Zr). The electronic structures of alloys have been calculated using Vienna Ab initio Simulation Package (VASP). Within this package the DFT approach is used to reduce many-body Schrodinger equation to set of single particle Kohn-Sham (KS) equations. The generalized electronic exchange-correlation functional is described by generalized gradient approximation with the Perdew-Burke-Ernzerhof parametrization. The electron-ion interactions is described by pseudopotentials developed within the plane-wave basis projector augmented-wave (PAW) approach \cite{PAW}. These pseudopotentials are available at the VASP portal (http://cms.mpi.univie.ac.at/vasp/). Our calculations have been run with the pseudopotentials treating s and p semi-core states as valence in case for the elements Ta and Zr. The electronic densities and potentials are expanded over plane-waves with energy cutoff of 350 eV. 2x2x2 k-mesh and normal precision were used. The alloys were modeled by supercell containing 128 randomly distributed atoms. At initial step the atoms occupy perfect bcc lattice cites. This initial structure was optimized until energy changes less than 1e-6 eV, while forces acting on atoms don't exceed 1e-2 eV/angstrom. The electron-ion interaction is described by PAW pseudopotentials. The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 4. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 3,100 randomized atomic structures over 31 chemical compositions. The calculations have been collected on NERSC-Perlmutter and OLCF-Summit using the VASP 6.3.2. The VASP calculations for every atomic structure have been performed in 2 main steps: 1. Starting from an ideal body-centered-cubic (BCC) structure, geometry optimization with low precision has been executed to perform a preliminary optimization of the atomic structure. The output for this calculations is available in the files 0.CONTCAR, 0.OUTCAR, rlx1.out. 2. Using the atomic structure resulting from the preliminary geometry optimization, a second geometry optimization has been performed using normal precision. The output for this calculations is available in the files CONTCAR, OUTCAR, rlx2.out, vaspout.h5, and vasprun.xml. Cases 1-10 have been run without generating the file 'vaspout.h5'. Every chemical composition sampled across the composition range in the dataset has its own directory. The convention used to name the directories for binary alloys is AXBY, where A and B refer to the constituents, whereas X and Y are positive integers that represent the number of atoms for each constituent and their values still sum up to 128. Each atomic structure associated with a specific chemical composition has its own sub-directory within the directory of the corresponding chemical composition. The sub-directories for each atomic structure for each chemical composition are named 'case-*', where * is a positive integer that spans all the values from 1 through 100, extremes included. The files contained in each sub-directory 'case-*' for each atomic structure are as follows: FILES contained in each subdirectory with name "case-N" where N ranges between 11 and 80, extremes included: 1. INCAR: input file that contains various parameters and settings for controlling the behavior of the electronic structure calculations 2. KPOINTS: input file that specifies the Bloch vectors (k points) used to sample the Brillouin zone 3. 0.POSCAR: input file that defines the atomic structure of a system 4. 0.CONTCAR: output file that provides the atomic positions and cell parameters after the first geometry optimization has been run with the precision variable set to PREC=Low in the INCAR file 5. 0.OUTCAR: output file that contains detailed information about the progress of a calculation after the first geometry optimization has been run with the precision variable set to PREC=Low in the INCAR file 6. rlx1.out: file with diagnostic information about the execution of the first geometry optimization with precision variable set to PREC=Low in the INCAR file 7. POSCAR: input file that defines the atomic structure of a system after the first geometry optimization has been run at low precision. This represents the input for the second geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 8. CONTCAR: output file that provides the atomic positions and cell parameters after the second geometry optimization has been run with the precision variable set to PREC=Normal in the INCAR file 9. OUTCAR: output file that contains detailed information about the progress of a calculation after the second geometry optimization has been run with the precision variable set to PREC=Normal in the INCAR file 10. rlx2.out: file with diagnostic information about the execution of the second geometry optimization with precision variable set to PREC=Normal in the INCAR file 11. vaspout.h5: hierarchical HDF5 file containing the inputs and outputs of a VASP calculation. To analyze the data in this file we recommend using py4vasp. This file is only produced if the VASP version used is compiled with HDF5 support 12. vasprun.xml: contains similar information to OUTCAR, but in an xml format. 13. CHGCAR: contains the charge density data of a system. This data is crucial for analyzing electronic structures, calculating electrostatic potential, and studying the distribution of charge in a crystal or molecular system FILES contained in each subdirectory with name "case-N" where N ranges between 1 and 10 and between 81 and 100, extremes included: 1. INCAR: input file that contains various parameters and settings for controlling the behavior of the electronic structure calculations 2. KPOINTS: input file that specifies the Bloch vectors (k points) used to sample the Brillouin zone 3. {ID}.POSCAR: input file that defines the atomic structure of a system at the beginning of ID execution of geometry optimization with PREC=LOW 4. {ID}.CONTCAR: output file that provides the atomic positions and cell parameters at the end of ID execution of geometry optimization with PREC=LOW in the INCAR file 5. {ID}.OUTCAR: output file that contains detailed information about the progress of a calculation after the ID execution of geometry optimization that has been run with the precision variable set to PREC=Low in the INCAR file 6. rlx1.{ID}.out: file with diagnostic information about the execution of the ID execution of the geometry optimization with precision variable set to PREC=Low in the INCAR file 7. N{ID}.POSCAR: input file that defines the atomic structure of a system after the geometry optimization run at low precision. This represents the input for the ID execution of the second geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 8. N{ID}.CONTCAR: output file that provides the atomic positions and cell parameters after the ID execution of the geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 9. N{ID}.OUTCAR: output file that contains detailed information about the progress of a calculation after the ID execution of the geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 10. rlx2.{ID}.out: file with diagnostic information about the ID execution of geometry optimization with precision variable set to PREC=Normal in the INCAR file 11. vaspout.h5: hierarchical HDF5 file containing the inputs and outputs of a VASP calculation. To analyze the data in this file we recommend using py4vasp. This file is only produced if the VASP version used is compiled with HDF5 support 12. vasprun.xml: contains similar information to OUTCAR, but in an xml format. 13. CHGCAR: contains the charge density data of a system. This data is crucial for analyzing electronic structures, calculating electrostatic potential, and studying the distribution of charge in a crystal or molecular system This research is sponsored by the Artificial Intelligence Initiative as part of the Laboratory Directed Research and Development (LDRD) Program of Oak Ridge National Laboratory, managed by UT-Battelle, LLC, for the US Department of Energy under contract DE-AC05-00OR22725. This work used resources of the Oak Ridge Leadership Computing Facility, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725, under Directorate Discretionary awards MAT025 (Materials Science) and LRN026 (Machine Learning), and INCITE award MAT201. This work also used resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231, under award ERCAP0025216. REFERENCES (1) Kresse, G. & Hafner, J. Ab initio molecular dynamics for liquid metals. Phys. review B 47, 558 (1993). (2) Kresse, G. & Hafner, J. Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium. Phys. Rev. B 49, 14251 (1994) (3) Kresse, G. & Furthmüller, J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. materials science 6, 15–50 (1996) (4) Kresse, G. & Furthmüller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. review B 54, 11169 (1996) (5) Kresse, G. & Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. review b 59, 1758 (1999)

36 MATERIALS SCIENCE↗
DOE OSTI2026

Location Identifiers, Metadata, and Map for Field Measurements at the East-Taylor Watershed Community Observatory, Colorado, USA (Version 3.3)

This dataset contains identifiers, metadata, and a map of the locations where field measurements have been conducted at the East-Taylor Watershed Community Observatory located in the Upper Colorado River Basin, United States. This is version 3.3 of the dataset and replaces the prior version 3.2 (see below for details on changes between the versions). Dataset description: The East River-Taylor Watershed is the primary field site of the Watershed Function Scientific Focus Area (WFSFA) and the Rocky Mountain Biological Laboratory. Researchers from several institutions generate highly diverse hydrological, biogeochemical, climate, vegetation, geological, remote sensing, and model data at the East-Taylor Watershed in collaboration with the WFSFA. Thus, the purpose of this dataset is to maintain an inventory of the field locations and instrumentation to provide information on the field activities in the East-Taylor Watershed and coordinate data collected across different locations, researchers, and institutions. The dataset contains (1) a README file with information on the various files, (2) three csv files describing the metadata collected for each surface point location, plot and region registered with the WFSFA, (3) csv files with metadata and contact information for each surface point location registered with the WFSFA, (4) a csv file with with metadata and contact information for plots, (5) a csv file with metadata for geographic regions and sub-regions within the watershed, (6) a compiled xlsx file with all the data and metadata which can be opened in Microsoft Excel, (7) a kml map of the locations plotted in the watershed which can be opened in Google Earth, (8) a jpg image of the kml map which can be viewed in any photo viewer, and (9) a zipped file with the registration templates used by the SFA team to collect location metadata. The zipped template file contains two csv files with the blank templates (point and plot), two csv files with instructions for filling out the location templates, and one compiled xlsx file with the instructions and blank templates together. Additionally, the templates in the xlsx include drop down validation for any controlled metadata fields. Persistent location identifiers (Location_ID) are determined by the WFSFA data management team and are used to track data and samples across locations. Dataset uses: This location metadata is used to update the Watershed SFA’s publicly accessible Field Information Portal (an interactive field sampling metadata exploration tool; https://wfsfa-data.lbl.gov/watershed/), the kml map file included in this dataset, and other data management tools internal to the Watershed SFA team. Version Information: The latest version of this dataset publication is version 3.3. This version contains 167 new point locations, 1 new plot, and 2 new geographic regions. Overall, there are a total of 1439 point locations, 75 plots, and 54 geographic regions. Additionally, the kml map of locations and image now includes two boundaries (Upper Ohio Creek (UO) and Carbon Creek (CA)) outside of the East River watershed (USGS HUC-10) and accompanying stream network that represents areas of focus. Refer to methods for further details on the version history. This dataset will be updated on a periodic basis with new measurement location information. Researchers interested in having their East-Taylor Watershed measurement locations added to this list should reach out to the WFSFA data management team at wfsfa-data@googlegroups.com. Acknowledgments: Please cite this dataset if using any of the location metadata in other publications or derived products. If using the location metadata for the 2018 NEON hyperspectral campaign, additionally cite Chadwick et al. (2020). doi:10.15485/1618130. This work was supported by the Watershed Function Science Focus Area at Lawrence Berkeley National Laboratory funded by the US Department of Energy, Office of Science, Biological and Environmental Research under Contract No. DE-AC02-05CH11231. Part of this work was performed at SLAC Accelerator Laboratory funded by the US Department of Energy, Office of Science, Biological and Environmental Research under Contract No. DE-AC02-76SF00515.

2018 NEON and 2025 CHESS Campaigns↗