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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 OSTI2024

Shallow Geothermal Resources for Cooling Applications at the University of Hawai‘i

Scientists at Berkeley Lab have teamed up with The University of Hawai‘i at Manoa (UH Manoa) through the U.S. Department of Energy’s (DOE’s) Energy Transitions Initiative Partnership Project (ETIPP) to evaluate the technological and market feasibility of shallow geothermal heat exchanger (GHE) technology for building cooling, energy efficiency, and emissions reduction applications in Hawai’i. The team is assessing the data necessary to model the feasibility of deploying this technology, the actual models that will be used, and what hurdles need to be overcome to install a demonstration case. UH has an abundance of geologic and geothermal data and is looking to the national labs’ expertise to execute this analysis. UH is also interested in investigating policy, regulatory, and business conditions advantageous for implementation of a pilot project, and more broad deployment of this technology in Hawai‘i. In many locations around the world, the demands for heating and cooling are roughly balanced over the course of the year, so GHEs do not cause significant long-term changes in subsurface temperature. This is not the case in Hawai’i, where the demand for heating is very small, meaning that over time, GHEs will add heat to the subsurface. If temperatures increase significantly, GHE systems will not work as designed. Regional groundwater flow has the potential to sweep heated water away from boreholes, thereby maintaining the functionality of the GHE system. Significant regional groundwater flow requires two things: a sufficiently large driving hydraulic head gradient (usually closely related to surface topography), and sufficient porosity and permeability to enable groundwater to flow in large enough quantities to enable near-borehole temperatures to be maintained at ambient values. Hawai‘i’s volcanic terrain offers ample surface topographic variation. The lava itself shows an extremely large range of porosity and permeability, making it crucial to select sites with large enough values of these properties. Numerical modeling of coupled groundwater and heat flow can be used to determine how large is large enough. Both closed-loop and open-loop systems are being investigated. Another option being considered is using cool seawater as the source of chill. Currently work is progressing on two fronts. A hydrogeologic model for a closed-loop system is being developed for the Stan Sheriff Center at the UH Manoa campus, where a subsurface karst system immediately downgradient of the borefield may provide efficient removal of heated groundwater. The team will also develop a technoeconomic model for this site to compare the cost of cooling using a GHE system with the costs of operating the current air conditioning system. At the state scale, geographic information system (GIS) layers of various attributes relevant for GHE are being combined to develop an overall favorability map for employing GHE in Hawai‘i.

Doughty, C↗
DOE OSTI2025

Developing Machine Learning Interatomic Potential for Fe-Cr-Ni Alloys

Accurate prediction of creep and fatigue behavior of stainless steel at elevated temperatures in hydrogen environment requires fundamental understanding of alloy-hydrogen interaction at cross-scale including bulk lattice and key defects such as vacancies, grain boundaries, surfaces, stacking faults, dislocations, and precipitates. This project aims to predict creep behavior of 347H stainless steel with H using machine learning interatomic potentials based on first-principles density functional theory simulations. The Moment Tensor Potentials platform is adopted for this work since it demonstrates a fine balance between model accuracy and computational efficiency. The potential is well trained based on large amount of high-fidelity density functional theory calculations. The validation is carried out by comparing various important properties including short range order, coefficient of thermal expansion, elastic properties, stacking fault energy, grain boundary energy, and surface energy. This work lays the foundation for reliable atomistic simulation of high temperature hydrogen attack of stainless steel.

density functional theory (DFT)↗
DOE OSTI2025

System Analysis of an Internal Combustion Engine (ICE) - Solid Oxide Fuel Cell (SOFC) Hybrid Cycle

The variability of renewable energy sources poses challenges for reliable grid operation. Conventional thermal power sources, though reliable, often lack operational flexibility. Hybrid energy systems that integrate Solid Oxide Fuel cells (SOFC) with Internal Combustion Engines (ICE) offer a promising solution by achieving relatively higher efficiency and grid-following capability. This study investigates performance of a 100-kW pressurized SOFC-ICE hybrid cycle. In this configuration, unutilized SOFC fuel is used to drive the engine, with a turbocharger providing air supply and an external reformer generating syngas. System components were numerically modeled using MATLAB/SIMULINK for the SOFC and reformer, and EBSILON® for the ICE and balance of plant. Parametric studies varied fuel utilization (70-90%), reformer temperature (600 – 1000K), anode off-gas recirculation (0 – 70%), and current density (0.2 – 0.55 A/cm2). Results show that the SOFC and ICE operate as thermally independent topping and bottoming cycles, achieving peak efficiency of 62% under optimized conditions.

hybrid↗
DOE OSTI2021

SSRS (Stochastic Soaring Raptor Simulator)

SSRS (Stochastic Soaring Raptor Simulator) is a generalizable, probabilistic, and predictive tool for wind energy developers, ecologists, wildlife managers and industry consultants to estimate the potential for soaring raptors to interact with operating wind turbines, without the need for site-specific data collection. Rapid expansion of wind energy development across the world has exposed the risk of turbine collisions for birds and bats. The risk to obligate soaring raptors such as golden eagles is of particular concern due to their small population and influence on ecological balance. Golden eagles rely heavily on updrafts to subsidize their flight, putting them in direct conflict with operational wind turbines that utilize the same wind resource. Understanding the behavior of soaring raptors with varying atmospheric conditions is crucial for predicting and mitigating the risk of turbine collision. This software contains a predictive movement model that simulates individual flight paths of golden eagles during updraft-subsidized long-distance flight, including migration. For a given set of atmospheric conditions, the model simulates thousands of eagles at turbine-scale spatial resolution (50m) to produce a relative presence density map. The simulated eagles rely on updrafts to pursue uninterrupted directional flight with minimal energy expenditure, following fluid-flow principles. The simulator includes a stochastic model of eagle behavior and a systematic method of accounting for spatiotemporal variations in atmospheric conditions. This framework only requires publicly available atmospheric data to estimate orographic and thermal updrafts, ensuring general usability.

Sandhu, Rimple↗
DOE OSTI2020

Molecule-surface interaction from van der Waals-corrected semilocal density functionals: The example of thiophene on transition-metal surfaces

Semilocal density functional approximations are widely used. None of them can capture the long-range van der Waals (vdW) attraction between separated subsystems, but they differ remarkably in the extent to which they capture intermediate-range vdW effects responsible for equilibrium bonds between neighboring small closed-shell subsystems. The local density approximation (LDA) often overestimates this effect, while the Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (GGA) underestimates it. The strongly constrained and appropriately normed (SCAN) meta-GGA often estimates it well. All of these semilocal functionals require an additive nonlocal correction such as the revised Vydrov-Van Voorhis 2010 (rVV10) to capture the long-range part. This work reports adsorption energies and the corresponding geometry of aromatic thiophene (C 4 H 4 S) bound to transition-metal surfaces. The adsorption process requires a genuine interplay of covalent and weak binding and requires a simultaneously accurate description of surface and adsorption energies with the correct prediction of the adsorption site. All these quantities must come from well-balanced short- and long-range correlation effects for a universally applicable method for weak interactions with chemical accuracy. Here, our methods indicate that the correct interplay is not present in any combination of recent meta-GGA's and rVV10. The simple short-range damping of the vdW correction scheme that is practically successful in the combination of GGA's and vdW approximations is less transferable in SCAN+rVV10 or in the revised version, revSCAN+rVV10. In addition, we present accurate random-phase-approximation-quality adsorption energies from a model based on the one of Zaremba and Kohn.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

BaCu 4/3 Si 2/3 P 2 and BaCu 2–( x + y ) Zn x Si y P 2 : Expanding the Semiconducting Landscape in the ThCr 2 Si 2 -Type Family

ThCr 2 Si 2 -type layered materials are a large family of compounds with applications ranging from thermoelectricity to magnetism, with the vast majority of the members exhibiting metallic behavior. Here, in this study, we synthesized a new group of materials with Cu-Si and Cu-Zn-Si square nets with the general formula BaCu 1.33 Si 0.67 P 2 and BaCu 2–(x+y) Zn x Si y P 2 (0 ≤ x ≤ 0.9; 0.3 ≤ y ≤ 0.7). Several synthesized compounds are charge-balanced semiconductors, which are rare in the ThCr 2 Si 2 family. All the reported compounds crystallize in the ThCr 2 Si 2 -type tetragonal I4/mmm space group, with Cu/Zn/Si jointly occupying the same 4d crystallographic site. In the Zn-free composition, BaCu 1.33 Si 0.67 P 2 , Ba, and P each occupy a single crystallographic site. The introduction of Zn results in the expansion of the unit cell and splitting the Ba atomic sites along the [001] direction. Such structural displacement of the Ba atoms was confirmed by the heat capacity measurements. Band structure and density-of-states calculations on ordered hypothetical structural models reveal either a small bandgap (∼0.2 eV) or semimetallic band structures. The compounds reported here exhibit high Seebeck coefficients and ultralow thermal conductivity, making them promising candidates for the development of thermoelectric materials.

crystal structure↗
DOE OSTI2022

Hydrogen Storage for Flexible Fossil Fuel Power Generation: Integration of Underground Hydrogen Storage with Gas Turbine (Final Report)

As the nation continues to encourage, through market structures and financial incentives, the proliferation of intermittent renewable electricity, how to optimize the ever-changing electric grid and identify means to retain and improve resilience, while ensuring continued reductions in GHG emissions, will be critical. According to Bloomberg, wind & solar generated 10.5% of US electricity in 2020 and that percentage continues to grow. In support of expanding renewable energy use, and to address its intermittent nature, this project will develop the Hydrogen Storage for Flexible Fossil Fuel Power Generation platform that is dispatchable, reliable, repeatable and have the ability to produce zero or negative carbon power while interfacing with geology capable of CO2 and hydrogen storage. GTI Energy (GTIE) and team members Illinois State Geological Survey (ISGS), Mitsubishi Heavy Industries America (MHIA), Ameren Illinois, Hexagon Purus, and the Low Carbon Resources Initiative (LCRI) completed a Phase I Conceptual Study under contract DE-FE0032012 for Hydrogen Storage for Flexible Fossil Fuel Power Generation: Integration of Underground Hydrogen Storage with Gas Turbine. The Hydrogen Storage for Flexible Fossil Fuel Power Generation platform addresses the intermittent nature of the expanding use of Variable Renewable Energy (VRE) generation. The low cost of the electricity (COE) generated results in greater dispatch and more operation at higher power levels (higher efficiency), fewer short intervals, and fewer start/stop cycles. The reliable, resilient system can produce zero carbon power and store hydrogen. It will demonstrate hydrogen storage in geologic formations like those used in natural gas underground storage thus enabling large scale storage of hydrogen in sedimentary strata across the United States rather than in geographically restricted salt caverns. The Phase I study confirmed the system is feasible and generates power at lower cost than other low carbon approaches. The demonstration defines the pathway for broad commercial application and will accelerate the development of larger systems suitable for centralized utility scale electricity production. The study advanced the maturity of the H 2 storage-based system with flexible power generation by completing a Pre-FEED study (Phase II). The Pre-FEED focused on the selected Energy Farm on the University of Illinois Urbana-Champaign (UIUC) site that includes above ground and underground hydrogen storage, low-carbon hydrogen production (GTI’s Compact Hydrogen Generator, CHG) with underground CO2 sequestration, and a 40-MW class gas turbine. The Pre-FEED addressed the entire system and its interconnection to the natural gas and electric grid and mitigation of key risks, such as storage behavior, load-following, and system operation. During Phase 1 of the project, the team completed key tasks, which moved the entire demonstration project, specific components and approaches closer to commercialization. These Phase I Accomplishments include: Completing System Requirements Review; Completing System Layout and Modeling - Heat & Mass Balance and Process Flow Diagram; Completing modelling of 9 turbine performance cases; Evaluating rock strata for underground storage of hydrogen and sequestration of carbon dioxide; Completing initial modelling of underground storage of hydrogen and withdrawal with evaluation of loss and water production; Identifying roadable storage for above ground hydrogen storage; Identifying existing electrical infrastructure for receiving/delivering electricity; Identifying existing gas supply infrastructure for receiving natural gas; Document concept design/development plans in required reports. Conclusions: The 12-month Feasibility study in Phase I study was completed and confirmed the system is feasible and generates power at lower cost than other low carbon approaches and even lower cost than the reference NGCC plant without carbon capture when taking advantage of 45Q carbon credits. The study enabled the fidelity of the concept to be improved and allowed identification of the requirements for the system. Defining the individual system and component requirements was performed via the system requirements review with the whole team. These requirements were then incorporated into and iterated with our Heat & Mass Balance process model and process flow diagrams were generated to reflect the overall system. This information was then used to complete the TEA and show economic feasibility. Large scale non-salt geologic storage of hydrogen is an enabling technology for a hydrogen-fired turbine that can be retrofitted into large-scale electric generating units (EGU). Our demonstration will include 428 MWh or ~4 hours full load of hydrogen storage (above and underground). Carbon capture inherent to the CHG process can capture 90% CO 2 (with upgrades to >98%). This system provides a COE of 23% savings relative to an NGCC with a post combustion amine system. Our proposed storage system decouples carbon capture and hydrogen production from power production; therefore, we expect our proposed system’s efficiency and variable COE to be superior resulting in overall higher dispatch and reduced deep cycling. Our demonstration will be full to multi-day hydrogen storage and has the potential for longer (seasonal) duration commercially. The demonstration defines the pathway for broad commercial application and will accelerate the development of larger systems suitable for centralized utility scale electricity production.

03 NATURAL GAS↗
DOE OSTI2023

Multi-site evaluation of stratified and balanced sampling of soil organic carbon stocks in agricultural fields

Estimating soil organic carbon (SOC) stocks in agricultural fields is essential for environmental and agronomic research, management, and policy. Stratified sampling is a classic strategy for estimating mean soil properties, and has recently been codified in SOC monitoring protocols. However, for the specific task of estimating the SOC stock of an agricultural field, concrete guidance is needed for which covariates to stratify on and how much stratification can improve estimation efficiency. It is also unknown how stratified sampling of SOC stocks compares to modern alternatives, notably doubly balanced sampling. To address these gaps, we collected high-density (average of 7 samples ha -1 ) and deep (average of 75 cm) measurements of SOC stocks at eight commercial fields under maize-soybean production in two US Midwestern states. We combined these measurements with a Bayesian geostatistical model to evaluate stratified and balanced sampling strategies that use a set of readily-available geographic, topographic, spectroscopic, and soil survey data. We examined the number of samples needed to achieve a given level of SOC stock estimation accuracy. While stratified sampling using these variables enables an average sample size reduction of 17% (95% CI, 11% to 23%) compared to simple random sampling, doubly balanced sampling is consistently more efficient, reducing sample sizes by 32% (95% CI, 25% to 37%). The data most important to these efficiency gains are a remotely-sensed SOC index, SSURGO estimates of SOC stocks, and the topographic wetness index. We conclude that in order to meet the urgent challenge of climate change, SOC stocks in agricultural fields could be more efficiently estimated by taking advantage of this readily-available data, especially with doubly balanced sampling.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

The Colorado East River Community Observatory Data Collection

Abstract The U.S. Department of Energy's (DOE) Colorado East River Community Observatory (ER) in the Upper Colorado River Basin was established in 2015 as a representative mountainous, snow‐dominated watershed to study hydrobiogeochemical responses to hydrological perturbations in headwater systems. The ER is characterized by steep elevation, geologic, hydrologic and vegetation gradients along floodplain, montane, subalpine, and alpine life zones, which makes it an ideal location for researchers to understand how different mountain subsystems contribute to overall watershed behaviour. The ER has both long‐term and spatially‐extensive observations and experimental campaigns carried out by the Watershed Function Scientific Focus Area (SFA), led by Lawrence Berkeley National Laboratory, and researchers from over 30 organizations who conduct cross‐disciplinary process‐based investigations and modelling of watershed behaviour. The heterogeneous data generated at the ER include hydrological, genomic, biogeochemical, climate, vegetation, geological, and remote sensing data, which combined with model inputs and outputs comprise a collection of datasets and value‐added products within a mountainous watershed that span multiple spatiotemporal scales, compartments, and life zones. Within 5 years of collection, these datasets have revealed insights into numerous aspects of watershed function such as factors influencing snow accumulation and melt timing, water balance partitioning, and impacts of floodplain biogeochemistry and hillslope ecohydrology on riverine geochemical exports. Data generated by the SFA are managed and curated through its Data Management Framework. The SFA has an open data policy, and over 70 ER datasets are publicly available through relevant data repositories. A public interactive map of data collection sites run by the SFA is available to inform the broader community about SFA field activities. Here, we describe the ER and the SFA measurement network, present the public data collection generated by the SFA and partner institutions, and highlight the value of collecting multidisciplinary multiscale measurements in representative catchment observatories.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Data from: "Warming and the dependence of limber pine (Pinus flexilis) establishment on summer soil moisture within and above its current elevation range"

This data package contains data that were used for analysis in “Warming and the dependence of limber pine (Pinus flexilis) establishment on summer soil moisture within and above its current elevation range”, by Moyes et al. 2013. All data collection and field research were completed on Niwot Ridge, Colorado, USA.This data package contains nine comma-separated-values (.csv) files, one text (.txt) file, and two zipped seedling folders that were used for leaf area analysis. One zipped folder contains 468 .jpg photographs of seedlings, and the second contains 468 corresponding Image J-processed .jpg images that include silhouette leaf area values. .csv and .txt files can be opened using any compatible simple text-editor software such as TextEdit (Mac) and Notepad (Windows); .csv’s can also be opened using R and Microsoft Excel. Image files can be opened using Preview (Mac) and Photos (Windows). In addition, there are a total of 31 Microsoft Excel files: three .xlsx files, and 28 raw Li-Cor output .xls files. This data user’s guide is available in .pdf format, and can be opened using Adobe Acrobat Reader, or any other compatible file viewing software. Geospatial data showing field site locations are also included in the archive for use and reference. There are two geospatial formats in this archive: ESRI shapefiles (.shp) and keyhole markup-language (.kml) files. Both file types contain bounding box information, with the former being polygons, and the latter containing corner coordinates for each site. ESRI shapefiles can be opened using any geospatial software compatible with the file type (such as ESRI’s ArcGIS suite and QGIS), and .kml files are compatible with Google Earth and Google Maps.--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------Continued changes in climate are projected to alter the geographic distributions of plant species, in part by affecting where individuals can establish from seed. We tested the hypothesis that warming promotes uphill redistribution of subalpine tree populations by reducing cold limitation at high elevation and enhancing drought stress at low elevation. We seeded limber pine (Pinus flexilis) into plots with combinations of infrared heating and water addition treatments, at sites positioned in lower subalpine forest, the treeline ecotone, and alpine tundra. In 2010, first-year seedlings were assessed for physiological performance and survival over the snow-free growing season. Seedlings emerged in midsummer, about 5–8 weeks after snowmelt. Low temperature was not observed to limit seedling photosynthesis or respiration between emergence and October, and thus experimental warming did not appear to reduce cold limitation at high elevation. Instead, gas exchange and water potential from all sites indicated a prevailing effect of summer moisture stress on photosynthesis and carbon balance. Infrared heaters raised soil growing degree days (base 5 °C, p < 0.001) and August–September mean soil temperature (p < 0.001). Despite marked differences in vegetation cover and meteorological conditions across sites, volumetric soil moisture content (θ) at 5–10 cm below 0.16 and 0.08 m^3 m^(−3) consistently corresponded with moderate and severe indications of drought stress in midday stem water potential, stomatal conductance, photosynthesis, and respiration. Seedling survival was greater in watered plots than in heated plots (p = 0.01), and negatively related to soil growing degree days and duration of exposure to θ < 0.08 m^3 m^(−3) in a stepwise linear regression model (p < 0.0001). We concluded that seasonal moisture stress and high soil surface temperature imposed a strong limitation to limber pine seedling establishment across a broad elevation gradient, including at treeline, and that these limitations are likely to be enhanced by further climate warming.--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------Maintenance log:Amended file name error in Data User's Guide May 19 2022

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

What can the GRACE seasonal cycle tell us about lake-aquifer interactions?

Lake-aquifer interactions have been the subject of investigation and debate for decades. Traditional investigation methods include measurement of water flux across the groundwater-surface water interface, application of heat and environmental tracer methods, conducting numerical simulations of the water flow, and mass balance-based approaches. We first review, evaluate and describe the different approaches that have been applied for examining lake-aquifer interactions and propose an additional complementary approach. While the leakage from lakes and its slow movement through porous media (laminar flow) is well characterized by existing methods, modeling the rapid and turbulent flow through preferred pathways (faults/karst) remains a challenging task. To better understand the nature, and the full scale, of the lake aquifer interactions, and using Lake Nasser and the underlying Dakhla subbasin of the Nubian Sandstone Aquifer System (NSAS) in the Western Desert of Egypt (area: 0.66 x 10 6 km 2 ) as a test site, we examine, model, and correlate temporally and spatially, the variations in Gravity Recovery and Climate Experiment terrestrial water storage (GRACE TWS ) solutions, with precipitation, lake levels, area, and water volume. We review current GRACE applications in hydrology and present our novel approach. Findings include: firstly, large seasonal fluctuations (peak: Nov./Dec.; trough: July/Aug.) in Lake Nasser's surface water levels (average annual fluctuations: from 3.7 m to 7.5 m), area (average area: 3622 km 2 but up to 4530 km 2 ), and volume (annual average: 13.4 km 3 , and up to 34 km 3 ) are observed throughout years 2006 to 2015. These fluctuations are accompanied by an increase in GRACE TWS (average: 50 ± 13 mm/yr, up to 77 ± 18 mm/yr) over Lake Nasser and by a progression of a front of increasing GRACE TWS values (> 50 ± 13 mm) away from the lake reaching distances of up to 700 km some 3 to 5 months following peak lake level periods. The areas witnessing the seasonal increase in GRACE TWS display a progressive increase in phase and decrease in amplitude with distance from the lake. Secondly, the negligible precipitation over the Dakhla subbasin cannot account for the observed seasonal GRACE TWS patterns and neither can the leakage signal from Lake Nasser. Thirdly, overall similarities in the distribution of GRACE TWS seasonal spatial patterns are observed. During high lake level periods (e.g., Dec. 2007; Feb. 2015) additional, and more distant, areas from Lake Nasser saw increases in GRACE TWS and vice versa during low lake level periods (e.g., July 2006; Aug. 2010). These observations are consistent with Lake Nasser being the main source of modern recharge for the Dakhla subbasin and suggest a new conceptual model for the subbasin: a slow groundwater flow through a porous matrix and a rapid groundwater flow along a network of faults, fractures, and karst topography across the matrix. We suggest that the proposed conceptual model for the interaction between Lake Nasser and the Dakhla subbasin could be applicable to aquifers of similar geologic, climatic, and hydrologic settings worldwide and that approaches similar to those advocated here could be used to investigate the validity of this suggestion.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Bifunctionality of supported metal hydrodeoxygenation catalysts

The transition to sustainable energy relies on innovative methods to convert biomass-derived compounds into viable biofuels. In this study, the hydrodeoxygenation (HDO) of 6-undecanone is used as a model reaction to screen bifunctional catalysts, where metal sites facilitate hydrogenation and the support promotes deoxygenation, enabling high conversion and selectivity toward desirable alkanes for biofuel production. This reaction is particularly relevant as it represents a critical step in upgrading volatile fatty acids, derived from biomass, into long-chain hydrocarbons suitable for fuel applications. By examining a range of metals (nickel, cobalt, and tin) on different supports, it is revealed that the choice of metal–support combination is critical to catalyst performance. Zeolite beta's 3D microporous structure and adjustable acidity provide an ideal environment for fine-tuning metal–support interactions (MSIs), which are essential for balancing deoxygenation with alkane isomerization, a desirable trait for biofuels.

09 BIOMASS FUELS↗
DOE OSTI2022

How Can Construction Process Simulation Modeling Aid the Integration of Lean Principles in the Factory-Built Housing Industry?

New and existing factories that produce and deliver factory-built housing can benefit from construction process simulation modeling to explore the integration of Lean principles in their operations. Construction process simulation modeling provides digital or virtual recreations of the real-world factory environments to visualize, quantify, analyze, and optimize their underlying behavior, including factory productivity, material flow, labor dynamics, bottlenecks, and work scope. One of the key benefits of process simulation modeling is the ability to create and compare "what-if" scenarios, including integrating Lean principles such as reducing waste (for example, transportation, waiting), line balancing, and just-in-time concepts. In general, three process simulation methods are widely used: discrete event simulation (DES), agentbased modeling (ABM), and system dynamics (SD). Myriad process simulation software also is available, but depending on the industry, complexity of the system, and purposes of the simulation, some software might be more appropriate. Similar to how computer-aided design (CAD) software such as AutoCAD and Rhinoceros enable building design of modular or factory-built housing, process simulation modeling software such as jStrobe, ProModel, and AnyLogic can enable factory design of new and existing factories to deliver modular affordable housing at scale, as opposed to traditional site-built construction. Software with DES capabilities can help generate a process model that is a logical representation of resources and activities in a factory. Software with CAD-DES integration can leverage product-process data integration to help spatially visualize a DES model of the factory in the CAD environment. Software with multimethod simulation capabilities, widely used in the manufacturing industry, brings together DES, ABM, and SD in a single platform that allows visualization, quantification, analyses, and optimization at varying data fidelities. Near-real-time data from an existing factory can be directly plugged into multimethod simulation software so that the construction process simulation model is a near-accurate representation of the real-world factory conditions. This report provides insights into the use of simulation as an aid to integrate Lean concepts in factories, including guidelines for selecting the appropriate process simulation modeling method and software. These insights have been developed as part of ongoing process simulation modeling research, development, and demonstration projects at the U.S. Department of Housing and Urban Development, the U.S. Department of Energy, and the National Renewable Energy Laboratory focused on how process simulation models can enable better integration of resilience, energy efficiency, and low-carbon design strategies.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2026

Many-Body Benchmark of Electronic Charge and Spin Densities for Li 1–x NiO 2

Accurate benchmarks are particularly important for highly correlated oxides as mean-field approximations often fail to describe the subtle balance of charge transfer and magnetism in these materials with an accuracy comparable to experimental needs. Here we present accurate diffusion Monte Carlo (DMC) results of the electronic charge and spin densities for the tunable highly correlated oxide Li 1–x NiO 2 for x = 0, 1/2, and 1. To enable quantitative comparisons, we introduce a robust density-partitioning scheme, extending Voronoi analysis to assign atomic charges from spatially noisy DMC densities. We then benchmark common approximations used in density functional theory (DFT). Comparison against DMC shows that r 2 SCAN delivers the most balanced performance across charge, spin, and radial density descriptors, nearly reproducing DMC results for LiNiO 2 and apical Ni sites in Li 0.5 NiO 2 . Hybrid functionals (PBE0, SCAN0) perform unexpectedly poorly, and PBE + U + V yields inconsistent trends between charge and spin densities. Therefore, the r 2 SCAN functional minimizes errors relative to DMC while capturing the variable valence of the Ni ion and also retaining the computational efficiency of DFT for large-scale simulations of the tunable structural and electronic phases of Li1−xNiO2. Our study highlights the importance of accurate benchmarking of the fundamental quantities involved in DFT to select appropriate DFT approximations in order to advance the predictive modeling of charge-transfer-driven phenomena in correlated electron systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Trade-offs of forest management scenarios on forest carbon exchange and threatened and endangered species habitat

Management of forest lands under climate warming poses challenges to managers, some of which are difficult to predict. Examining the trade-offs associated with forest stewardship choices is essential to avoid consequences with loss of natural capital. We utilized LANDIS-II process model simulations for three forested sites located in disparate parts of the United States with the purpose of understanding the trade-offs imposed by management choices under climate warming and associated wildfire. There were only small trade-offs that emerged from the simulations, between habitat area for threatened and endangered species (TES), net ecosystem exchange for CO2 (NEE), and risk of wildfire. Stand management in the form of thinning and prescribed burning typically increased NEE while simultaneously increasing habitat for TES, while reducing the risk of wildfire. These benefits were also observed under a climate warming scenario; however, the benefits were greatly outweighed by the negative impacts f warming on both TES habitat and NEE. Balancing these ecosystem services via thinning and burning treatments is a strategic approach to mitigate risks of wildfire both currently and under a warming future climate.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Phosphorus budgets of intensively managed row crops at a long–term agroecosystem research site in the upper US Midwest

Phosphorus (P) budgets for cropping systems provide insights for keeping soil P at optimal levels for crops while avoiding excess inputs. We quantified 12 years of P inputs (fertilizer and atmospheric deposition) and outputs (harvest and leaching losses) for replicated maize (Zea mays L.)—soybean (Glycine max L.)—wheat (Triticum aestivum) crop rotations under conventional, no-till, reduced input, and biologically based (organic without compost or manure) management systems at the Kellogg Biological Station LTAR site in southwest Michigan. Conventional, no-till, and reduced input systems were fertilized between 13 and 50 kg P ha –1 depending on year. Soil test phosphorus (STP) was measured at 0- to 25-cm depth every autumn. Leached P was measured as dissolved P in the soil solution sampled beneath the rooting depth and combined with modeled percolation. Fertilization and harvest were the predominant P fluxes in the fertilized systems, whereas only harvest dominated P flux in the unfertilized organic system. Leaching losses were minor terms in the budgets, but leachate concentrations were nevertheless close to the range of concern for downstream eutrophication. Over the 12-year study period, the organic system exhibited a negative P balance (–82.0 kg P ha –1 ), coinciding with suboptimal STP levels, suggesting a need for P supplementation. In contrast, the fertilized systems showed positive P balances (mean: 70.1 kg P ha –1 ) with STP levels well above agronomic optima. Results underscore the importance of tailored P management strategies to sustain crop productivity while mitigating environmental impacts.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

Pseudo-equilibrium theory for extrinsic doping control of the topological semimetal Cd 3 As 2

The standard approach for predicting defect equilibria from first principles assumes that the solid-state system is initially in a thermodynamic equilibrium with the external atomic reservoirs. This “growth step” is then often followed by a temperature quench in a “pseudo-equilibrium” in which some or all defect concentrations are frozen in until only the Fermi level E F remains to be equilibrated. However, this protocol does not account for the possibility of site exchanges which can create important defect redistributions as long as short-range defect migration is kinetically permissible. To model this redistribution, we developed an approach to solve for the non-equilibrium chemical potentials as a function of temperature while maintaining the overall defect stoichiometry. We then apply this approach to the Dirac semimetal Cd 3 As 2 to model extrinsic doping with group 1/11 and 14 elements. Undoped Cd 3 As 2 exhibits an undesirable mismatch between E F and the Dirac point. This unintentional electron doping originates from intrinsic defects and is difficult to overcome through adjustment of synthesis conditions alone. Employing our pseudo-equilibrium modeling, we identify extrinsic doping strategies for realizing doping-balanced Cd 3 As 2 at the relatively low temperatures accessible in thin-film growth of this material.

36 MATERIALS SCIENCE↗
DOE OSTI2021

FEED Study of Carbon Capture Inc. DAC and CarbonCure Utilization Using United States Steel's Gary Works Waste Plant

Direct Air Capture (DAC) has been proposed as a means of reducing atmospheric concentrations of CO2. While DAC has been evaluated through lab-scale, bench-scale, and small-scale pilot units, large-scale deployment has not been achieved. Feasibility studies are one tool to understand the potential design, operation, performance, and impact of commercial-scale DAC. This paper presents the results of a feasibility study for a passive DAC system deployed at >100,000 tpy scale in three different regions across the U.S. and awarded to Carbon Collect by the U.S. Department of Energy National Energy Technology Laboratory (DOE NETL). The MechanicalTree™technology has been designed and engineered by Carbon Collect based on the concept initially developed at Arizona State University Center for Negative Carbon Emissions. It uses a tower of stacked, sorbentcontaining disks supported by a lifting mechanism, exposed to the air to capture CO2 during the adsorption phase. The disks are then lowered into a regeneration chamber for vacuum and steam regeneration to produce CO2 product during the desorption step. The modular tree design allows large installations with repeatable, mass-manufactured units connected to common utilities such as steam supply, vacuum, and CO2 processing for compression and geologic storage. The passive DAC system eliminates the equipment and energy of forced air fans by using natural air circulation to contact the sorbent with the CO2 in the air. Because of this, the performance is dependent on the wind speed in addition to the temperature and relative humidity. Performance and flow rate fluctuations were incorporated into equipment and facility design with considerations for turndown to 10% of maximum rated flow to allow operation in all seasons. The feasibility study was undertaken to evaluate the technology in different regions and climates. Three locations were selected for this study representing different climates: Alabama (hot and humid), California (hot and arid), and Wyoming (continental). For each region, the adsorption/desorption cycle was optimized including tuning the heat integration and cycle timings. The performance of individual trees was then scaled to the full facility with the same design of more than 20,000 trees common between all regions. The installations had expected average CO2 capture rates of between 330,000 and 485,000 tonnes of CO2 per year depending on the climate. The initial engineering design for the facility at each location was performed with cost and performance estimates for the trees, carbon purification and compression, and the balance of plant. To supply thermal and electrical energy for the facility, carbon-free or low-carbon power must be considered. Options for low-carbon, continuous thermal and electrical energy were considered. The best-performing option from those considered was identified to be an electrically-heated molten salt energy storage system, powered by an on-site photovoltaic field. During molten salt thermal discharge, steam is produced from heat exchange with the molten salt and used to generate power in a steam turbine as well as steam for regenerating the DAC carbon trees. The thermal and electrical supply and analysis is presented in the context of low-carbon power for carbon removal. Modelling and economics of transportation and geologic storage of the CO2 is considered and presented for each location. The results of the feasibility study are incorporated into the presented techno-economic and life-cycle assessments. This work is intended to provide an understanding of the performance, cost, and impact of capturing CO2 at the commercial scale and the impact of climate and regional siting on the considered passive DAC system.

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