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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 OSTI2023

A Task Based Approach for Co-Scheduling Ensemble Workloads on Heterogeneous Nodes

Scientific workflows consist of multiple, connected applications, with data and results flowing from one to another in a pipeline. Traditionally, such workflows are executed in sequential order, storing intermediate data in storage disks. Co-scheduling application workflows concurrently on the same compute nodes would greatly reduce the cost of moving data to/from storage and allow real-time analysis of intermediate results. Nevertheless, most parallel programming runtimes do not allow seamless integration of various applications in a scientific workflow, in part due to the complexity of managing data and resources. The situation is even more complicated for heterogeneous systems. In this work we extend the Minos Computing Library (MCL) runtime to accelerate pipe-lined and parallel workloads where multiple applications are running in the same system. MCL’s asynchronous task library and runtime dynamically manages resources to allow co-scheduling of multiple processes sharing heterogeneous resources. In addition, we design a custom ex- tension of the Open Compute Language (OpenCL) to enable multiple processes to share device memory. We enable MCL to coordinate these shared buffers to allow for easy, fast data sharing between applications. Using malleable micro-benchmarks and two application workflows that combine scientific simulation and AI-based analysis, we show that our method outperforms traditional approaches.

Index Terms—Parallel systems, Scheduling and Task ↗
DOE OSTI2021

Investigating User Experiences with Data Abstractions on High Performance Computing Systems

Scientific exploration generates expanding volumes of data that commonly require High Performance Computing (HPC) systems to facilitate research. HPC systems are complex ecosystems of hardware and software that frequently are not user friendly. The Usable Data Abstractions (UDA) project set out to build usable software for scientific workflows in HPC environments by undertaking multiple rounds of qualitative user research. Qualitative research investigates how individuals accomplish their work and our interview-based study surfaced a variety of insights about the experiences of working in and with HPC ecosystems. This report examines multiple facets to the experiences of scientists and developers using and supporting HPC systems. We discuss how stakeholders grasp the design and configuration of these systems, the impacts of abstraction layers on their ability to successfully do work, and the varied perceptions of time that shape this work. Examining the adoption of the Cori HPC at NERSC we explore the anticipations and lived experiences of users interacting with this system’s novel storage feature, the Burst Buffer. We present lessons learned from across these insights to illustrate just some of the challenges HPC facilities and their stakeholders need to account for when procuring and supporting these essential scientific resources to ensure their usability and utility to a variety of scientific practices.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Improved Stability of a Model IgG3 by DoE-Based Evaluation of Buffer Formulations

Formulating appropriate storage conditions for biopharmaceutical proteins is essential for ensuring their stability and thereby their purity, potency, and safety over their shelf-life. Using a model murine IgG3 produced in a bioreactor system, multiple formulation compositions were systematically explored in a DoE design to optimize the stability of a challenging antibody formulation worst case. The stability of the antibody in each buffer formulation was assessed by UV/VIS absorbance at 280 nm and 410 nm and size exclusion high performance liquid chromatography (SEC) to determine overall solubility, opalescence, and aggregate formation, respectively. Upon preliminary testing, acetate was eliminated as a potential storage buffer due to significant visible precipitate formation. An additional 2 4 full factorial DoE was performed that combined the stabilizing effect of arginine with the buffering capacity of histidine. From this final DoE, an optimized formulation of 200 mM arginine, 50 mM histidine, and 100 mM NaCl at a pH of 6.5 was identified to substantially improve stability under long-term storage conditions and after multiple freeze/thaw cycles. Therefore, our data highlights the power of DoE based formulation screening approaches even for challenging monoclonal antibody molecules.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

TOKIO on ClusterStor: Connecting Standard Tools to Enable Holistic I/O Performance Analysis

At present, I/O performance analysis requires different tools to characterize individual components of the I/O subsystem, and institutional I/O expertise is relied upon to translate these disparate data into an integrated view of application performance. This process is labor-intensive and not sustainable as the storage hierarchy deepens and system complexity increases. To address this growing disparity, we have developed the Total Knowledge of I/O (TOKIO) framework to combine the insights from existing component-level monitoring tools and provide a holistic view of performance across the entire I/O stack. A reference implementation of TOKIO, pytokio, is presented here. Using monitoring tools included with Cray XC and ClusterStor systems alongside commonly deployed community-supported tools, we demonstrate how pytokio provides a lightweight foundation for holistic I/O performance analyses on two Cray XC systems deployed at different HPC centers. We present results from integrated analyses that allow users to quantify the degree of I/O contention that affected their jobs and probabilistically identify unhealthy storage devices that impacted their performance.We also apply pytokio to inspect the utilization of NERSC’s DataWarp burst buffer and demonstrate how pytokio can be used to identify users and applications who may stand to benefit most from migrating their workloads from Lustre to the burst buffer.

Lockwood, Glenn K.↗
DOE OSTI2025

Drought-induced changes in groundwater-surface water exchange at Lake Mead area

This study focuses on the Lake Mead region in the southwestern United States, a key water reservoir serving over 25 million people and agricultural lands across several states. The area has experienced recurring anthropogenic droughts since the early 2000s. We investigate the hydrological response of the coupled surface-groundwater system to the 2020–2022 drought, one of the most severe on record. To this end, we use Sentinel-1 Interferometric Synthetic Aperture Radar (InSAR) data to quantify vertical land motion caused by the elastic response of the crust to water-mass loss in the lake vicinity. Next, we apply an inverse elastic load modeling framework to quantify water loss. We further assess possible hydraulic connectivity between Lake Mead and adjacent groundwater reservoirs. We detect ground uplift of up to 8 mm/yr near the lake center, likely due to crustal rebound from reduced water-mass loading. We estimated the total water storage loss at 3.03 ± 0.25 km 3 /yr across a 3150 km 2 area surrounding Lake Mead. Groundwater accounts for approximately a third of that, being 0.94 ± 0.32 km 3 /yr. In addition, observed time lags of 6–98 days between lake and groundwater level responses, corresponding to a lateral diffusivity of 3.2–86 m 2 /s, suggest spatially variable connectivity between the lake and aquifers. These findings highlight that drought impacts propagate through the subsurface within interconnected systems, resulting in reduced buffering capacity of groundwater resources following droughts, and emphasizing the need for more integrated surface and groundwater management strategies to enhance resilience under climate and anthropogenic stressors.

58 GEOSCIENCES↗
DOE OSTI2021

Nanosecond Gated CMOS Camera (NSGCC) ICD (Rev. 2.1)

The Ultra-Fast X-ray Imager (UXI) program is an ongoing effort at Sandia National Laboratories to create high speed, multi-frame, time-gated Read Out Integrated Circuits (ROICs), and a corresponding suite of photodetectors to image a wide variety of High Energy Density (HED) physics experiments on both Sandia’s Z-Machine and LLNL’s National Ignition Facility (NIF). Several cameras have been designed over the length of the program; one of the most recent is the Icarus, which is an improvement on past imagers (Furi and Hippogriff). A second sensor that can be connected is the Daedalus sensor. The Icarus is a 1024 × 512-pixel array with either 25 μm or 8 µm spatial resolution containing four frames of storage per pixel and has improved timing generation and distribution components while achieved 2 ns time gating. The Daedalus sensor is also a 1024 x 512-pixel array with 25 µm special resolution containing three frames of storage per pixel and has an increased set of features for a wider variety of applications from interlacing of rows in each frame to configurability of all shutters. See Section 14 for details regarding the Icarus implementation of the firmware and Section 15 for details regarding the Daedalus implementation. Due to the unique test environments UXI sensors are targeted for, full custom hardware was required to physically mount an Icarus or Daedalus sensor, manage its various functions, and read out pixel data for transfer to a host computer. Beyond experimental functionality, the hardware also needed to accommodate sensor characterization requirements. Lawrence Livermore National Laboratory’s ‘Version 4.0 Board’ was the result of these efforts. It mounts all the components required to fully utilize the Icarus and Daedalus sensors including analog to digital converters to convert pixel data and various system voltages to digital form for readout and analysis, DAC channels for remote configuration of critical bias voltages, static random-access memories to buffer pixel data, RS422 and Gigabit Ethernet communications for remote access, and an FPGA to tie these components together. This document describes the FPGA electrical interfaces in detail to allow the reader a greater understanding of the device, and to facilitate implementation of custom software to control and manage it. The Version 4.0 Board is a continuation of the Nano-second Gated CMOS hardware design that retains much of the functionality of the Version 1.0 Board while adding features including a DAC instead of digital potentiometers, as well as sensors for pressure and radiation. The Version 4.0 board is intended for applications requiring tight form-factor enclosures. It is composed of two stacking boards; one holds the FPGA and regulators to power the various components of the board while the other contains the mating connector to the sensor, image-readoff ADCs, the DAC, and other components.

42 ENGINEERING↗
DOE OSTI2018

Uranium(VI) Sorption onto Montmorillonite Clay in the Presence of Ca2+/Calcite Impurities

The storage of nuclear waste creates a series of significant environmental risks. One attempt to minimize these potential impacts is the use of underground geological repositories, where waste containers are surrounded by geologic buffer materials creating an engineered barrier. One buffer material that has been of interest is bentonite, which is largely composed of montmorillonite clay. These barriers limit the mobility of radioactive contaminants, such as uranium(VI), into environmental systems based on contaminant sorption onto the clay material. System conditions, such as pH, the presence of mineral impurities such as calcite, and the concentrations of U(VI) and atmospheric CO2 also affect the sorption behavior of U(VI) onto these clay barriers. This study focuses on the effects of Ca2+ and calcite (CaCO3), a common impurity found in montmorillonite on the sorption behavior of U(VI). Computer simulations of the chemical solution species (chemical form) of U(VI), in the absence and presence of Ca2+/calcite impurities are performed in parallel with laboratory sorption experiments. Experimental data will be compared to modeling results to help obtain further insights regarding the impacts of Ca2+/calcite impurities on U(VI) solution speciation and sorption behavior onto montmorillonite.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Decovalex-2019 (Executive Summary)

The DECOVALEX Project is an on-going international research collaboration, established in 1992, to advance the understanding and modeling of coupled Thermal (T), Hydrological (H), Mechanical (M) and Chemical (C) processes in geological in geological systems. DECOVALEX was initially motivated by the recognition that prediction of these coupled effects is an essential part of the performance and safety assessment of geologic disposal systems for radioactive waste and spent nuclear fuel. Later it was realized that these processes also play a critical role in other subsurface engineering activities, such as subsurface CO 2 storage, enhanced geothermal systems, and unconventional oil and gas production through hydraulic fracturing. Research teams from many countries (e.g., Canada, China, Czech Republic, Finland, France, Germany, Japan, Republic of Korea, Spain, Sweden, Switzerland, Taiwan, United Kingdom, and the United States) various institutions have participated in the DECOVALEX Project over the years, providing a wide range of perspectives and solutions to these complex problems. These institutions represent radioactive waste management organizations, national research institutes, regulatory agencies, universities, as well as industry and consulting groups. The overall aim of DECOVALEX-2019 was to increase the understanding of various thermo-hydro-mechanical-chemical processes of importance for radionuclide release and transport from a repository to the biosphere and how they can be described and modelled using mathematical models. The scientific and technical objectives are: to increase the basic understanding of T-H-M-C coupled processes in fractured rocks (crystalline, sedimentary, argillaceous) and buffer materials; to investigate the predictive capabilities of different codes to field experiments and to perform verification of codes; to exchange experimental data, and improve the understanding of the constitutive behavior of crystalline and argillaceous rock masses and buffer materials; and to perform THMC calculations in a performance/safety assessment context.

58 GEOSCIENCES↗
DOE OSTI2025

Development of an ERT‐Based Framework for Bentonite Buffers Monitoring From Laboratory Tests: 2. Quantitative Moisture Dynamics Estimation Model

Abstract The long‐term containment of high‐level radioactive waste in geological disposal repositories relies on Engineered Barrier Systems (EBS), with bentonite clay emerging as a candidate material due to its unique properties. Understanding moisture dynamics within bentonite buffers is crucial for EBS performance, as it directly influences the material's swelling capacity, thermal and hydraulic conductivity, mechanical properties, and long‐term evolution under complex thermal‐hydrological‐mechanical (THM) processes. This study develops an advanced Electrical Resistivity Tomography (ERT)‐based framework to quantitatively monitor moisture dynamics under THM conditions. Our framework extends the Waxman‐Smits model to incorporate the coupled effects of temperature, water content, fluid chemistry, and mechanical changes on bentonite's electrical properties. Utilizing HotBENT‐Lab data from our companion paper, which includes electrical conductivity, CT density, and thermocouple measurements, this study offers a novel methodological framework bridging different scales of the model. Our results show that the extended model can estimate water content from ERT data, capturing spatial and temporal variations in moisture distribution within bentonite columns. However, the model tends to overestimate water content compared to CT density‐derived measurements. We address this discrepancy by incorporating a simplified swelling effect model, which improves agreement between ERT and CT density‐based water content estimates. We also discuss model limitations, including simplified treatment of swelling and micropore effects, and propose a conceptual framework for transitioning from laboratory to field applications, addressing challenges such as parameter scalability, field validation methods, and integration of diverse data sources. This ERT‐based framework can potentially advance real‐world moisture monitoring of bentonite‐based EBS in nuclear waste repositories. Plain Language Summary Safely containing high‐level radioactive waste depends on barriers made from materials like bentonite clay, which is effective because it swells and seals in the waste. To ensure these barriers work well over time, it's important to understand how moisture moves through the clay. Our study developed a new method using ERT to monitor moisture levels in bentonite under conditions that mimic those in actual storage sites, including changes in temperature, water content, and mechanical stress. This study improved an existing model to better account for how these factors affect the clay, allowing us to create more accurate moisture maps. Initially, the proposed model overestimated the amount of water in the clay, but its accuracy was improved by factoring in how the clay swells when wet. This study also identified some limitations of the model and suggested ways to adapt it for use in real‐world waste storage sites. This new approach could lead to better monitoring and safety checks for nuclear waste storage systems, helping to ensure long‐term containment. Key Points This work develops an ERT‐based framework extending the Waxman‐Smits model to monitor bentonite moisture dynamics during coupled THM processes The extended model accurately estimates water content from Electrical Resistivity Tomography data, incorporating swelling effects to improve precision This work proposes a conceptual framework for transitioning from laboratory to field applications, advancing EBS monitoring in nuclear waste repositories

Chen, Hang↗
DOE OSTI2025

The ETROC2 as the Final Version for CMS Endcap Timing Layer (ETL) Upgrade

The ETROC (Endcap Timing Readout Chip) is being developed for the LGAD-based CMS Endcap Timing Layer (ETL) at HL-LHC. The ETL on each side of the interaction region will be instrumented with a two-disk system of MIP-sensitive LGAD (Low Gain Avalanche Diodes) silicon devices, read out by ETROCs for precision timing measurement with down to ~30 ps timing resolution per track. The ETROC is designed to handle a 16 x 16 pixel cell matrix, with each pixel being 1.3 mm x 1.3 mm to match the LGAD sensor pixel size. The front-end design for preamplifier and discriminator has been specifically optimized for the reduced LGAD signals, with enough flexibilities to meet the ETL specific needs for time resolution, power budget and radiation profile. The ETROC chip is implemented in a commercial 65nm CMOS process. Each channel consists of a preamplifier, a discriminator, a TDC used for TOA (Time Of Arrival) and TOT (Time Over Threshold) measurements, and a memory for data storage and readout. An in-pixel auto threshold calibration is included, along with a self-testing pattern generator. The TOT is used for time-walk correction of the TOA measurement. The detailed hit information (TOA and TOT) from each cell will be read out from a local circular buffer after each Level-1 Accept (about 1 MHz). In addition, a charge injection circuit is implemented to allow for testing and calibration. For more detailed monitoring of the signal pulses, waveform sampling circuits are included for one pixel. The clock distribution is based on a 16x16 H-tree design with a shielding structure to alleviate potential interference. The global peripheral circuits include a PLL, a phase shifter, an I2C slave controller, a fast control block, a global readout, and a data driver along with an efuse and temperature sensor. The ETROC builds event data frames for each L1A selected event and is also capable of providing L1 trigger information for user-defined delayed hits. The main design challenge is how to extract precision timing information from the small LGAD signals in the presence of high irradiation fluence, while keeping the power consumption and digital activity low. The ETL design goal for the time resolution of 50 ps per hit is required to achieve a 35 ps arrival time measurement for a MIP particle, which has its track registered in two ETL disk layers. The LGAD contribution is known to be about 30 ps, this means that the jitter from the ETROC has to be kept below 40 ps. The ETROC2 is the first full size full functionality prototype design fully compatible with the final chip specifications for CMS ETL and now becomes the final version. The ETROC2 chips have been extensively tested. We will present here new testing results including the bump bonding yield improvement study, the time walk correction (TWC) generality study with one pixel TWC applying to all pixels, the final SEU testing using both heavy ion and proton beam, more beam test studies including different sensors, and readiness for the ETROC2 production for CMS ETL upgrade.

Liu, Tiehui [Fermilab] (ORCID:0009000765225605)↗
DOE OSTI2023

Assessing carbon storage capacity and saturation across six central US grasslands using data–model integration

Abstract. Future global changes will impact carbon (C) fluxes and pools in most terrestrial ecosystems and the feedback of terrestrial carbon cycling to atmospheric CO2. Determining the vulnerability of C in ecosystems to future environmental change is thus vital for targeted land management and policy. The C capacity of an ecosystem is a function of its C inputs (e.g., net primary productivity – NPP) and how long C remains in the system before being respired back to the atmosphere. The proportion of C capacity currently stored by an ecosystem (i.e., its C saturation) provides information about the potential for long-term C pools to be altered by environmental and land management regimes. We estimated C capacity, C saturation, NPP, and ecosystem C residence time in six US grasslands spanning temperature and precipitation gradients by integrating high temporal resolution C pool and flux data with a process-based C model. As expected, NPP across grasslands was strongly correlated with mean annual precipitation (MAP), yet C residence time was not related to MAP or mean annual temperature (MAT). We link soil temperature, soil moisture, and inherent C turnover rates (potentially due to microbial function and tissue quality) as determinants of carbon residence time. Overall, we found that intermediates between extremes in moisture and temperature had low C saturation, indicating that C in these grasslands may trend upwards and be buffered against global change impacts. Hot and dry grasslands had greatest C saturation due to both small C inputs through NPP and high C turnover rates during soil moisture conditions favorable for microbial activity. Additionally, leaching of soil C during monsoon events may lead to C loss. C saturation was also high in tallgrass prairie due to frequent fire that reduced inputs of aboveground plant material. Accordingly, we suggest that both hot, dry ecosystems and those frequently disturbed should be subject to careful land management and policy decisions to prevent losses of C stored in these systems.

58 GEOSCIENCES↗
DOE OSTI2020

Large Trees Dominate Carbon Storage in Forests East of the Cascade Crest in the United States Pacific Northwest

Large-diameter trees store disproportionally massive amounts of carbon and are a major driver of carbon cycle dynamics in forests worldwide. In the temperate forests of the western United States, proposed changes to Forest Plans would significantly weaken protections for a large portion of trees greater than 53 cm (21 inches) in diameter (herein referred to as “large-diameter trees”) across 11.5 million acres (~4.7 million ha) of National Forest lands. This study is among the first to report how carbon storage in large trees and forest ecosystems would be affected by a proposed policy. We examined the proportion of large-diameter trees on National Forest lands east of the Cascade Mountains crest in Oregon and Washington, their contribution to overall aboveground carbon (AGC) storage, and the potential reduction in carbon stocks resulting from widespread harvest. We analyzed forest inventory data collected on 3,335 plots and found that large trees play a major role in the accumulated carbon stock of these forests. Tree AGC (kg) increases sharply with tree diameter at breast height (DBH; cm) among five dominant tree species. Large trees accounted for 2.0 to 3.7% of all stems (DBH ≥ 1” or 2.54 cm) among five tree species; but held 33 to 46% of the total AGC stored by each species. Pooled across the five dominant species, large trees accounted for 3% of the 636,520 trees occurring on the inventory plots but stored 42% of the total AGC. A recently proposed large-scale vegetation management project that involved widespread harvest of large trees, mostly grand fir, would have removed ~44% of the AGC stored in these large-diameter trees, and released a large amount of carbon dioxide to the atmosphere. Given the urgency of keeping additional carbon out of the atmosphere and continuing carbon accumulation from the atmosphere to protect the climate system, it would be prudent to continue protecting ecosystems with large trees for their carbon stores, and also for their co-benefits of habitat for biodiversity, resilience to drought and fire, and microclimate buffering under future climate extremes.

21-inch rule↗
DOE OSTI2018

Data from: Harvesting biofuel grasslands has mixed effects on natural enemy communities and no effects on biocontrol services

1.Perennial bioenergy systems, such as switchgrass and restored prairies, are alternatives to commonly used annual monocultures such as maize. Perennial systems require lower chemical input, provide greater ecosystem services such as carbon storage, greenhouse gas mitigation, and support greater biodiversity of beneficial insects. However, biomass harvest will be necessary in managing these perennial systems for bioenergy production, and it is unclear how repeated harvesting might affect ecosystem services. 2.In this study, we examined how repeated production-scale harvesting of diverse perennial grasslands influences vegetation structure, natural enemy communities (arthropod predators and parasitoids), and natural biocontrol services in two states (Wisconsin and Michigan, USA) over multiple years. 3.We found that repeated biomass harvest reduced litter biomass and increased bare ground cover. Some natural enemy groups, such as ground-dwelling arthropods, decreased in abundance with harvest whereas others, such as foliar-dwelling arthropods increased in abundance. The disparity in responses is likely due to how different taxonomic groups utilize vegetation and differences in dispersal abilities. 4.At the community level, biomass harvest altered community composition, increased total arthropod abundance, and decreased evenness but did not influence species richness, diversity, or biocontrol services. Harvest effects varied with time, diminishing in strength both within the season (for total abundance and evenness), across seasons (for evenness), or were consistent throughout the duration of the study (for community composition). Greater functional redundancy and compensatory responses of the different taxonomic groups may have buffered against the potentially negative effects of harvest on biocontrol services. 5.Synthesis and applications. Our results show that in the short-term, repeated harvesting of perennial grasslands (when insect activity is low) consistently altered vegetation structure but had mixed effects on natural enemy communities and no discernable effects on biocontrol services. However, the long-term effects of repeated harvesting on vegetation structure, natural enemies, and other arthropod-derived ecosystem services such as pollination and decomposition remain largely unknown.

09 BIOMASS FUELS↗
DOE OSTI2023

Thermal adaptation of soil microbial growth traits in response to chronic warming

ABSTRACT Adaptation of soil microbes due to warming from climate change has been observed, but it remains unknown what microbial growth traits are adaptive to warming. We studied bacterial isolates from the Harvard Forest Long-Term Ecological Research site, where field soils have been experimentally heated to 5°C above ambient temperature with unheated controls for 30 years. We hypothesized that Alphaproteobacteria from warmed plots have (i) less temperature-sensitive growth rates; (ii) higher optimum growth temperatures; and (iii) higher maximum growth temperatures compared to isolates from control plots. We made high-throughput measurements of bacterial growth in liquid cultures over time and across temperatures from 22°C to 37°C in 2–3°C increments. We estimated growth rates by fitting Gompertz models to the growth data. Temperature sensitivity of growth rate, optimum growth temperature, and maximum growth temperature were estimated by the Ratkowsky 1983 model and a modified Macromolecular Rate Theory (MMRT) model. To determine evidence of adaptation, we ran phylogenetic generalized least squares tests on isolates from warmed and control soils. Our results showed evidence of adaptation of higher optimum growth temperature of bacterial isolates from heated soils. However, we observed no evidence of adaptation of temperature sensitivity of growth and maximum growth temperature. Our project begins to capture the shape of the temperature response curves, but illustrates that the relationship between growth and temperature is complex and cannot be limited to a single point in the biokinetic range. IMPORTANCE Soils are the largest terrestrial carbon sink and the foundation of our food, fiber, and fuel systems. Healthy soils are carbon sinks, storing more carbon than they release. This reduces the amount of carbon dioxide released into the atmosphere and buffers against climate change. Soil microbes drive biogeochemical cycling and contribute to soil health through organic matter breakdown, plant growth promotion, and nutrient distribution. In this study, we determined how soil microbial growth traits respond to long-term soil warming. We found that bacterial isolates from warmed plots showed evidence of adaptation of optimum growth temperature. This suggests that increased microbial biomass and growth in a warming world could result in greater carbon storage. As temperatures increase, greater microbial activity may help reduce the soil carbon feedback loop. Our results provide insight on how atmospheric carbon cycling and soil health may respond in a warming world.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

CERF: IM3 Projected Western US Power Plant Locations

Overview The Capacity Expansion Regional Feasibility (CERF) model is an open-source geospatial python package that provides new power plant locations at a 1km resolution. The model ingests U.S. state or regional-scale electricity system capacity expansion plans, such as those produced by the Global Change Analysis Model (GCAM-USA), and identifies feasible, site-specific locations for individual new power plants (renewable and non-renewable). CERF combines high-resolution geospatial suitability analyses with an economic algorithm that selects individual plant siting locations based on grid interconnection costs and the locational marginal value of new generation. The model incorporates a wide range of dynamic constraints and opportunities, such as protected lands, population density, existing infrastructure, and water availability. This dataset provides CERF power plant siting results for IM3 Phase 2 simulations across eight different scenarios for the Western US through 2055. The scenarios include combinations of two Shared Socioeconomic Pathways (SSP3 and SSP5) with four high-resolution climate projections specific to the United States (see, https://tgw-data.msdlive.org/). These climate projections include "hotter" and "cooler" variants for two Representative Concentration Pathways (RCP4.5 and RCP8.5). The resulting eight simulations are: rcp45cooler_ssp3 rcp45cooler_ssp5 rcp45hotter_ssp3 rcp45hotter_ssp5 rcp85cooler_ssp3 rcp85cooler_ssp5 rcp85hotter_ssp3 rcp85hotter_ssp5 CERF siting results in this dataset correspond to capacity expansion plans in the GCAM-USA IM3 Phase 2 simulation data and are available for each of the above scenarios. Data Details Temporal Range: 2015-2055 in 5-year timesteps. Note that 2015 is the experiment base year and 2020 and beyond represent model simulation years. Spatial Range: Plant locations are provided for the eleven states in the Western US including Arizona, California, Colorado, Idaho, Montana, New Mexico, Nevada, Oregon, Utah, Washington, and Wyoming. Spatial Resolution: 1 km-squared, provided in x and y coordinates Geospatial Projection: Albers Equal Area Conic (ESRI:102003) File Type: csv The dataset contains subdirectories for each of the eight scenarios described in the overview. Each scenario folder contains two subfolders with the following information: 1. Power Plant Data This directory contains a single .csv file of power plant locations for both pre-existing (non-CERF sited plants in operation in 2015) and new (CERF-sited) power plants across the temporal range along with additional CERF model output parameters for CERF-sited plants. Plant with a siting year earlier than 2020 correspond to facilities that are operational leading into the first timestep CERF simulation. For a more detailed description of CERF model output parameters, see the CERF model documentation. Note that the cerf_plant_id parameter is unique within each scenario file but not across scenario files. Parameter Descriptions scenario - Name of scenario cerf_plant_id - Unique siting identifier cerf_sited - If True, indicates that plant was sited by CERF model. If False, indicates pre-existing facility region_name - Name of region (state) tech_id - Technology ID tech_name - Full generation technology name inclusive of cooling type (if applicable) and additional characteristics tech_simple - Simplified generation technology type unit_size_mw - Power plant unit size (MW) xcoord - X coordinate in the default CRS (meters) ycoord - Y coordinate in the default CRS (meters) index - Index position in the flattend 2D array buffer_in_km - Exclusion buffer around site (km) sited_year - Year of siting retirement_year - Year of retirement lmp_zone - Locational marginal price (LMP) zone ID locational_marginal_price_usd_per_mwh - Locational marginal price ($/MWh) generation_mwh_per_year - Generation output (MWh/yr) operating_cost_usd_per_year - Cost of plant operations ($/yr) net_operational_value - Net operational value based on LMP and and operating costs ($/yr) interconnection_cost - Cost of interconnection for transmission & gas pipeline (if applicable) net_locational_cost -- Difference of interconnection cost and operating value ($/yr) capacity_factor_fraction - Capacity factor (fraction) carbon_capture_rate_fraction - Carbon capture rate (fraction) fuel_co2_content_tons_per_btu - Fuel CO2 content (tons/Btu) fuel_price_usd_per_mmbtu - Fuel price ($/MMBtu) fuel_price_esc_rate_fraction - Fuel price escalation rate (fraction) heat_rate_btu_per_kWh - Heat rate (Btu/kWh) lifetime_yrs - Technology lifetime for annuity (years) operational_life_yrs - Operational lifetime for retirement (years) variable_om_usd_per_mwh - Variable operation and maintenance costs of yearly capacity use ($/MWh) variable_om_esc_rate_fraction - Variable operation and maintenance costs escalation rate (fraction) carbon_tax_usd_per_ton - Carbon tax ($/ton) carbon_tax_esc_rate_fraction - Carbon tax escalation rate (fraction) 2. Storage Data This directory contains information on new and pre-existing energy storage facilities operational in each timestep along with various storage operational parameters. The 2015 timestep provides pre-existing energy storage data and corresponds with facilities that are operational leading into the first model simulation timestep. Note that coordinates in the storage files correspond to the interconnection point on the grid (substation location), not individual energy storage locations. Energy storage is added in a cumulative process at each given interconnection point. That is, each individual file provides the total operational storage capacity interconnected to the specified substation for the given timestep, inclusive of previously installed storage at that location and new storage installed in that timestep at that location. Parameters scenario - Name of scenario timestep - Simulation timestep name - Unique storage identifier s_typ - Type of energy storage technology (battery or pumped storage hydro) s_node - Node ID of interconnecting substation xcoord - X coordinate in the default CRS (meters) ycoord - Y coordinate in the default CRS (meters) charge_rate - Maximum charge rate (power capacity) of storage system (MW) discharge_rate - Maximum discharge rate (power capacity) of storage system (MW) duration - Duration of storage system (hours) max_SoC - Allowed maximum state of charge (energy capacity) of storage system (MWh) min_SoC -Allowed minimum state of charge (energy capacity) of storage system (MWh) charge_eff - Efficiency of charge (fraction between 0 and 1) discharge_eff - Efficiency of discharge (fraction between 0 and 1) Acknowledgment IM3 is a multi-institutional effort led by Pacific Northwest National Laboratory and supported by the U.S. Department of Energy's Office of Science as part of research in MultiSector Dynamics, Earth and Environmental Systems Modeling Program.

CERF↗
DOE OSTI2019

Simulation of Spent Nuclear Fuel loading into a Final Waste Repository

Previous work towards studying repository loading have used: - spent nuclear fuel (SNF) with an average burnup composition; - a lumped capacitance thermal model for calculating temperature in a Cyclus repository model. The goal of this work is to improve on the repository models and use U.S. historical SNF inventory data in simulations to more accurately study the loading of a waste repository. These goals will be achieved by: - using UNF-ST-and-DARDS Unified Database (UDB) that has historic assembly-specific data (e.g, isotopic composition, heat) in Cyclus simulations; - implementing a more accurate thermal model within a Cyclus repository model. Objectives: - Create a Cyclus spent fuel conditioning model that packages spent fuel bundles into packages which have user-defined properties. - Create a Cyclus medium-fidelity repository model that gives accurate time and spatial dependent temperature values and loads the repository based on a user-selected loading strategy. Cyclus is an agent-based extensible framework for modeling flow of material through user-defined nuclear fuel cycles. In Cyclus, each facility in the fuel cycle is modeled individually and the facilities interact with one another as independent agents. The spent fuel conditioning model accepts spent fuel bundles and puts them into a cylindrical waste package. In the spent fuel conditioning model, the user can define variables: For each layer, radius, thermal conductivity, thermal diffusivity; For each package, Number of spent fuel bundles, Radius and height. The waste repository model accepts waste packages and emplaces them into available positions within the waste repository based on a thermal criteria. The thermal criteria is a temperature limit at the interface between the waste package surface and the host geology, that is set based on the repository's host geology. In the waste repository model, the user can define the variables: Capacity, Distance between waste packages, Distance between drifts, Repository host geology, Loading Strategy. After the addition of new waste packages at each time step, the waste repository model recalculates the temperature at each location in the repository. If the addition of this new package causes its temperature to exceed the thermal limit, it will be placed back into the buffer. A thermal model that relies on a transient 'outside' model and quasi-steady-state 'inside' model is used to accurately determine the temperature in the repository. The 'outside' model assumes a homogenous medium with the Engineered Barrier System (EBS) replaced by the geologic medium. Temperature solutions for the central waste package, adjacent point and line sources are superimposed to calculate the temperature at specific points in the repository. The central drift consists of one finite line source which represents the central waste package. The central drift also consists of point sources that represent neighboring waste packages in the central drift. The neighboring drifts are represented by infinite line sources. The 'inside' model is considered to be at a quasi-steady-state condition because EBS has a relatively low thermal mass compared to the infinite geologic medium. The steady state calculation is performed at each time step with the heat source and interface temperature as boundary conditions. Future Work: Run Cyclus simulations with U.S. historical SNF inventory data, the spent fuel conditioning and repository models to study how waste package acceptance strategies impact repository loading.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2024

Carbonate Management to Enable Energy- and Carbon-Efficient CO 2 Electrolysis (Final Technical Report)

The rapid growth and plummeting cost of solar energy have spurred growing interest in using CO 2 electrolysis to produce chemicals and fuels as an alternative to conventional petrochemical processes. High-temperature (>800 °C) solid oxide electrolyzers that convert CO 2 into CO and O 2 have recently become commercially available. Low-temperature electrolysis cells offer the prospect of more convenient and flexible operation, which is critical for utilizing intermittent solar energy, and provide access to more valuable C 2+ products such as ethylene, ethanol, and propanol. Over the past 10 years, research in this area has yielded substantial progress in both fundamental understanding of the requisite electrocatalytic reactions and design of prototype devices. Leveraging insights from fuel cells and membrane water electrolyzers, researchers have developed electrolysis cells with gas diffusion electrodes (GDE) that have demonstrated high CO 2 electrolysis current densities (>100 mA cm –2 ) as well as promising selectivity and stability. Despite these advances, the energy efficiency (electrical energy-to-product) and carbon efficiency (CO 2 -to-product) of low-temperature CO 2 electrolysis remain far too low for large-scale deployment. A preponderance of evidence indicates that the principal source of efficiency losses is the rapid and thermodynamically favorable reaction of CO 2 with hydroxide (OH – ) to form carbonate (CO 3 2– ). Carbonate formation imposes steady-state electrolysis conditions that result in large voltage and CO 2 losses for all known (photo)electrochemical CO 2 cells. While much current research remains focused on CO 2 reduction catalyst design, this largely overlooked CO 3 2– problem presents a fundamental scientific barrier to creating a viable electrochemical option for converting solar energy into chemicals and fuels. The project pursues an integrated, multi-PI research effort that establishes a fundamental science of CO 3 2– management. PI Kanan and Co-PI Mani’s contribution to the project is to evaluate strategies to mitigate the CO 3 2– problem by changing the properties of the electrolyte and the environment in which CO 2 reduction catalysis takes place. Experimental studies showed that electrolytes composed of a high concentration of both CO 3 2– and HCO 3 – , which serve as moderately alkaline buffers, improved the cell voltage by compared to all-HCO 3 – electrolytes, but these buffered systems still show substantial CO 2 uptake that reduces pH over time. Computational studies developed a homogenized model of a CO 2 reduction catalyst layer that permits a low-cost exploration of the high-dimensional parameter space associated with catalyst layers on gas diffusion electrodes. The model was validated by accurately reproducing experimental data for the related but simpler reaction of CO reduction and then used to probe the effects of catalyst layer architecture on CO 2 reduction. Minimizing the size of catalyst and hydrophobic domains in the catalyst layer is predicted to mitigate CO 3 2– formation and thereby enable prolonged operation at elevated pH. In support of the CO 2 electrolysis studies, a new method for rapidly prototyping electrochemical cells was developed and validated. The method uses a combination of 3D printing and electroless plating to generate conductive cell components for evaluating new cell designs. The carbonate problem encompasses mass transport processes and acid-base reactions that are relevant to many other electrochemical systems. Investigation of strategies to address the carbonate problem led to an additional line of inquiry into the physicochemical phenomena that determine the efficiency of electrochemical acid-base production, which has numerous applications in the broader field of carbon management. New strategies for using the supporting electrolyte to inhibit H + /OH – recombination in electrochemical acid-base production were evaluated, leading to the development of a novel acid-base producing system that eliminates the need for ion exchange membranes and exhibits promising efficiency and current densities for scalable applications.

25 ENERGY STORAGE↗
DOE OSTI2022

Thermal Modeling and Simulation of the Packed-bed Thermal Energy Storage Combined with INL Thermal Energy Distribution System

Dynamic Energy Transport and Integration Lab (DETAIL) at Idaho National Laboratory is to support experimental demonstration and validation research on Nuclear-Renewable Hybrid Energy System [1]. The Thermal Energy Distribution System (TEDS) is a thermal-hydraulic flow loop in DETAIL with its own dedicated control system to support the integration of co-located multiple experimental systems, where a packed-bed thermal energy storage (TES) is installed as a thermal buffer and storage unit. Among various TES options, the packed-bed TES is adopted in TEDS because it offers a low-cost single-tank thermal storage option compared to the traditional two-tank TES. However, since the TES tank is filled with granular fillers having different thermophysical properties from those of TES tank wall, there is a potential thermo-mechanical issue to be carefully addressed like thermal ratcheting which may pose a significant design concern for the packed-bed TES tank. Thermal ratcheting is a thermomechanical process caused by the repeated rearrangement of granular filler inside a TES tank during continuous thermal cycling operation of the packed-bed TES system. If the thermally induced stress exceeds the yield strength of a TES tank wall, catastrophic consequences may happen like rupture of the TES tank. Thus, it is important to understand the phenomenon to ensure the robust operation of the packed-bed TES tank. Given that thermal ratcheting is caused by complex interaction of thermal transport in the porous bed and solid mechanics, the accurate prediction of transient thermal behavior of the packed-bed TES tank, which is the focus of this paper, is critical to the reliable thermal ratcheting analysis. This paper discusses the numerical modeling, simulation, and validation studies that are ongoing at INL to investigate the transient thermal behavior of the packed-bed TES. Of particular concern is the transient thermal process occurring in the packed-bed TES unit that is operated in conjunction with the INL TEDS. The main goal of this research is three-fold: (i) provide preliminary insights into the transient thermal behavior of the TEDS TES tank, (ii) support the thermal measurement and validation plan for TEDS experiment, and (iii) provide transient thermal boundary conditions to support the reliable thermal ratcheting analysis of the TEDS TES tank. For the transient thermal modeling and analysis, a CFD model was developed, and the validity of the modeling approach was examined via comparing the numerical simulation results with the experimental data obtained from various design characteristics of packed-bed TES tanks. Then, the present modeling method was applied for the transient thermal analysis of the TEDS TES tank, and the results are discussed along with the potential improvement of data acquisition strategy for the future TEDS experiments for more precise validation study.

25 ENERGY STORAGE↗