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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Spatial patterns of snow distribution in the sub-Arctic

Abstract. The spatial distribution of snow plays a vital role in sub-Arctic and Arctic climate, hydrology, and ecology due to its fundamental influence on the water balance, thermal regimes, vegetation, and carbon flux. However, the spatial distribution of snow is not well understood, and therefore, it is not well modeled, which can lead to substantial uncertainties in snow cover representations. To capture key hydro-ecological controls on snow spatial distribution, we carried out intensive field studies over multiple years for two small (2017–2019; ∼ 2.5 km2) sub-Arctic study sites located on the Seward Peninsula of Alaska. Using an intensive suite of field observations (> 22 000 data points), we developed simple models of the spatial distribution of snow water equivalent (SWE) using factors such as topographic characteristics, vegetation characteristics based on greenness (normalized different vegetation index, NDVI), and a simple metric for approximating winds. The most successful model was random forest, using both study sites and all years, which was able to accurately capture the complexity and variability of snow characteristics across the sites. Approximately 86 % of the SWE distribution could be accounted for, on average, by the random forest model at the study sites. Factors that impacted year-to-year snow distribution included NDVI, elevation, and a metric to represent coarse microtopography (topographic position index, TPI), while slope, wind, and fine microtopography factors were less important. The characterization of the SWE spatial distribution patterns will be used to validate and improve snow distribution modeling in the Department of Energy's Earth system model and for improved understanding of hydrology, topography, and vegetation dynamics in the sub-Arctic and Arctic regions of the globe.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1986

Report from Orroral

The National Mapping (Natmap) laser ranging system (NLRS) at Orroral, Australia, designed for satellite and lunar ranging is described. The system is well connected to Doppler, VLBI, and astrometric sites located nearby (the 65-m antenna at Tidbinbilla DSCC 42/43, the Mount Stromlo Photographic Zenith Tube, and the old SAO laser cite) and is now producing results from Lageos and the moon. The operational features of the system's telescope are described together with the principal operating characteristics of the satellite and the lunar ranging. Special consideration is given to the system's errors. The Orroral site is being considered as a base site for GPS programs.

Luck, J. MCK.↗
NASA NTRS2010

Establishing a Modern Ground Network for Space Geodesy Applications

Ground-based networks of co-located space-geodesy techniques (VLBI, SLR, GLASS, DORIS) are the basis for the development and maintenance of the :International Terrestrial deference Frame (ITRE), which is the basis for our metric measurements of global change. The Global Geodetic Observing System (GGOS) within the International Association of Geodesy has established a task to develop a strategy to design, integrate and maintain the fundamental geodetic network and supporting infrastructure in a sustainable way to satisfy the long-term requirements for the reference frame. The GGOS goal is an origin definition at I mm or better and a temporal stability on the order of 0.1 mm/y, with similar numbers for the scale and orientation components. These goals are based on scientific requirements to address sea level rise with confidence. As a first step, simulations focused on establishing the optimal global SLR and VLBI network, since these two techniques alone are sufficient to define the reference frame. The GLASS constellations will then distribute the reference frame to users anywhere on the Earth. Using simulated data to be collected by the future networks, we investigated various designs and the resulting accuracy in the origin, scale and orientation of the resulting ITRF. We present here the results of extensive simulation studies aimed at designing optimal global geodetic networks to support GGOS science products. Current estimates are the network will require 24 - 32 globally distributed co-location sites. Stations in the near global network will require geologically stable sites witla good weather, established infrastructure, and local support and personnel. EGOS will seek groups that are interested in participation. GGOS intends to issues a Call for Participation of groups that would like to take part in the network implementation and operation_ Some examples of integrated stations currently in operation or under development will be presented. We will examine necessary conditions and challenges in designing a co-location station.

Pearlman, M.↗
NASA NTRS1992

Variation in energy balance components from six sites in a native prairie for three years

Six automatic stations were used to evaluate the surface energy and radiation balances on a native prairie near Manhattan, Kansas, using the Bowen ratio technique for a total of 300 days. Data were taken during the periods from May 26 to October 16, 1987, May 10 to September 18, 1988, and July 21 to August 13, 1989. The station site locations were selected to represent burned and unburned treatments on ridges, valley bottoms, and slopes with various aspects. The measured variables were (1) air and wet bulb temperatures at two heights, (2) net radiation, (3) solar radiation (up and down), (4) total hemispherical radiation (up and down), (5) diffuse radiation, (6) soil heat flow and soil temperature, (7) wind speed, (8) wind direction, and (9) precipitation. Energy balance components at the sites were compared for the 3 years. The variation between sites and years was small, even though some sites were as much as 10 km apart and the years had different rainfall amounts. The average values for the four summer intensive field campaigns (IFCs) were as follows: albedo, 0.2; ratio of net radiation to solar radiation, 62 percent; evaporation equivalent, 4 mm/d; Bowen ratio, 0.32; evaporation fraction, 70 percent; and the ratio of evaporation to solar energy, 40 percent. These values were different for the fall IFC. The latent and sensible heat fluxes were more variable than the radiation terms reflecting soil moisture differences between IFCs.

Fritschen, Leo J.↗
DOE OSTI2020

Distribution Development for Residual Inventory at the New York West Valley Site - 20400

The New York State Energy Research and Development Authority (NYSERDA) is the owner of the Western New York Nuclear Service Center (WNYNSC), a 1,351 ha site located approximately 48 km south of Buffalo, New York. In 1962, Nuclear Fuel Services, Inc. (NFS) entered into Agreements with the Atomic Energy Commission and New York State to construct the first commercial reprocessing plant of nuclear fuel in the United States. NFS, a private company, built and operated the spent fuel reprocessing plant and waste disposal facilities, processing 640 Mg of spent nuclear fuel from 1966 to 1972 under an Atomic Energy Commission license. Nuclear fuel reprocessing operations ended in 1972 and never reopened, leaving behind radioactive and chemical wastes. Operations led to contamination in a number of facilities and locations. Some of that contamination has migrated from waste disposal zones to other layers, formations, and features on and off the WNYNSC. Phase I decommissioning activities are ongoing and involve the removal of a number of areas and structures that have been associated with contamination. The purpose of this work is to outline the approach for characterizing contamination not associated with disposed wastes, contaminated structures, or specific releases. In this work, the term, residual radiological activity, is used to describe environmental contamination that exists subsequent to the completion of Phase I decommissioning activities, that is not associated with disposed wastes, contaminated structures, or specific releases. Contamination from the Site was quantified relative to data that characterize the concentrations of radionuclides that exist in background. Background concentrations are those present in the area but having no influence from Site related activities. The existence of residual radiological activity that is elevated relative to background has the potential to contribute to future risks to human health and the environment. As a consequence, the residual inventory information is used to inform the West Valley Probabilistic Performance Assessment (PPA) model to characterize potential future risks to human health and the environment. The centralized West Valley Data Management System (DMS) was the source of information for the data assembled in this analysis. The DMS is a fairly large compilation consisting of thousands of records from investigation studies, with sample dates ranging from 1990 to present. Samples from monitoring wells, boreholes, geoprobe studies, surface water, surface soils, storm water outfalls, ventilation stack filters, plant and animal tissues, and more are included in the DMS. Results are typically reported in units of activity per unit volume. For the purpose of the analyses presented here, all results were converted into consistent units of pCi per unit volume. Since 1990, data have been collected from various locations across the WNYNSC at different times with varying frequency over the course of several decades. As a consequence, a number of potential issues can arise with respect to the assembly of a dataset that is deemed adequate for the characterization of residual radiological activity. These issues were assessed and resolved to the extent possible through careful consideration of the properties of the distributions. The intent was to use data which characterize the current state of the Site. Radionuclides can be designated to one of several groups depending on their origin. In this work the groups considered were 1) Naturally Occurring Radioactive Material (NORM), 2) fallout, and 3) Other (including power plant, medical research, etc). This grouping is a useful construct with respect to the interpretation of fixed laboratory results. For example, NORM radionuclides that exist within a decay chain should have approximately equivalent distributions of concentrations if they are representative of background conditions. Insights such as these can be used as a check to identify sample results that need to be further investigated or omitted due to issues associated with reported results from fixed laboratory analyses. This type of analysis provided a foundation for the assessment of the adequacy of sample results for use in subsequent components of an assessment. The general process for the assessment of residual radiological contamination at the Site consists of a sequence of several steps. First, for each analyte, several statistical tests were performed to assess the weight of evidence against the null hypothesis that the mean of the distribution of concentrations was equal to zero. If the mean of the distribution of concentrations for a given radionuclide was not found to be greater than zero, then it was removed from consideration as a component of the residual radiological contamination. If there was significant evidence to reject the hypothesis of the mean being equal to zero, the second step was to compare the distribution of the data from the Site to that of the corresponding background. A suite of tests was used to compare the distributions of the site and background data. The results of these tests were collectively used to determine if site data are elevated relative to background. The third step was to develop distributions using a Bayesian framework to characterize the distribution of mean of the increment present above background for each of the radionuclides. The Bayesian model implemented allowed for the comparison of site-specific records to background concentrations to better approximate contamination attributed to the Site. A final screening step was employed for radionuclides that exceed background. This screening step compared 95% upper confidence limits (UCLs) from the increment distribution developed in the previous step to the risk screening levels. This approach yields a list of analytes that were determined to be elevated relative to background.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
NASA NTRS2020

Launch Ready! High-Resolution Site Characterization and the Expedited Remediation of a Multi-Acre Chlorinated Volatile Organic Compound Plume at NASA’s Launch Complex 39B

Geosyntec teamed with the National Aeronautics and Space Administration (NASA) to restore groundwater resources and protect sensitive aquatic habitats at Launch Complex 39B (LC39B), a National Historic Site located within the John F. Kennedy Space Center (KSC) on the east coast of Florida (Figure 1). The goal of this project was to remediate chlorinated volatile organic compound (CVOC) impacts in groundwater that had the potential to discharge to the sensitive habitat surrounding LC39B and to complete the remediation before NASA’s Artemis Program’s Space Launch System missions began. The Geosyntec NASA team met this goal by developing a robust Conceptual Site Model (CSM) using High Resolution Site Characterization (HRSC), using the CSM to design a multifaceted and highly specialized air sparge (AS) system to remediate the groundwater, and installing, operating, and optimizing the AS system to achieve the Corrective Action Objective (CAOs). The CAOs were achieved after only 2 years of AS system operation, which has significantly reduced the CVOC concentrations and mass present in the groundwater and mitigated the potential discharge of impacted groundwater to the surrounding sensitive aquatic habitat, all before the Artemis Program’s launches at LC39B.

Rebecca C. Deprato↗
NASA NTRS2004

MER Field Geologic Traverse in Gusev Crater, Mars: Initial Results From the Perspective of Spirit

This report casts the initial results of the traverse and science investigations by the Mars Exploration Rover (MER) Spirit at Gusev crater [1] in terms of data sets commonly used in field geologic investigations: Local mapping of geologic features, analyses of selected samples, and their location within the local map, and the regional context of the field traverse in terms of the larger geologic and physiographic region. These elements of the field method are represented in the MER characterization of the Gusev traverse by perspective-based geologic/morphologic maps, the placement of the results from Mossbauer, APXS, Microscopic Imager, Mini-TES and Pancam multispectral studies in context within this geologic/ morphologic map, and the placement of the overall traverse in the context of narrow-angle MOC (Mars Orbiter Camera) and descent images. A major campaign over a significance fraction of the mission will be the first robotic traverse of the ejecta from a Martian impact crater along an approximate radial from the crater center. The Mars Exploration Rovers have been conceptually described as 'robotic field geologists', that is, a suite of instruments with mobility that enables far-field traverses to multiple sites located within a regional map/image base at which in situ analyses may be done. Initial results from MER, where the field geologic method has been used throughout the initial course of the investigation, confirm that this field geologic model is applicable for remote planetary surface exploration. The field geologic method makes use of near-field geologic characteristics ('outcrops') to develop an understanding of the larger geologic context through continuous loop of rational steps focused on real-time hypothesis identification and testing. This poster equates 'outcrops' with the locations of in situ investigations and 'regional context' with the geology over distance of several kilometers. Using this fundamental field geologic method, we have identified the basic local geologic materials on the floor of Gusev at this site, their compositions and likely lithologies, origins, processes that have modified these materials, and their potential significance in the interpretation of the regional geology both spatially and temporally.

Crumpler, L.↗
NASA NTRS1975

ATS-6 - Preliminary results from the 13/18-GHz COMSAT Propagation Experiment

The 13/18-GHz COMSAT Propagation Experiment (CPE) is reviewed, the data acquisition and processing are discussed, and samples of preliminary results are presented. The need for measurements of both hydrometeor-induced attenuation statistics and diversity effectiveness is brought out. The facilitation of the experiment - CPE dual frequency and diversity site location, the CPE ground transmit terminals, the CPE transponder on Applications Technology Satellite-6 (ATS-6), and the CPE receive and data acquisition system - is briefly examined. The on-line preprocessing of the received signal is reviewed, followed by a discussion of the off-line processing of this database to remove signal fluctuations not due to hydrometeors. Finally, samples of the results of first-level analysis of the resultant data for the 18-GHz diversity site near Boston, Mass., and for the dual frequency 13/18-GHz site near Detroit, Mich., are presented and discussed.

Hyde, G.↗
DOE OSTI2022

Development of a vadose zone advanced monitoring system: Tools to assess groundwater vulnerability

Performing repeat pore-fluid sampling over long time-scales can provide valuable information on unsaturated zone contaminants and their potential flux to ground water. This information can be used to manage groundwater remedies and identify contaminants that need to be sequestered in the vadose zone to minimize flux to ground water. Pore-water samples are commonly used to obtain contaminant concentrations within the vadose zone, but existing methods are limited as they only provide a single sample at one location and time. The vadose zone advanced monitoring system (VZAMS) has been designed to integrate multiple technologies into a single down-borehole system that allows for sampling of pore fluids (liquid and gas) to provide information about contamination and hydraulic conditions at multiple depths (~0.3-m intervals) within a cased borehole. Testing has been completed at the laboratory scale to verify the sampling elements of VZAMS, including geochemical testing for representative contaminants known to exist at the Hanford Site, located in southeastern Washington State. Physical tests focused on the ability of the sampler to draw fluid under unsaturated conditions. Initial geochemical testing showed that the stainless steel material used with the porous cuff may affect the sampled concentrations of redox-sensitive contaminants under very dry conditions. Additional laboratory testing demonstrated that the VZAMS components are able to collect representative samples for substances of interest under expected field conditions. In this paper, the design and functionality of a novel instrument are demonstrated in support of subsequent testing in the field.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1999

A Process-based, Climate-Sensitive Model to Derive Methane Emissions from Natural Wetlands: Application to 5 Wetland Sites, Sensitivity to Model Parameters and Climate

Methane emissions from natural wetlands constitutes the largest methane source at present and depends highly on the climate. In order to investigate the response of methane emissions from natural wetlands to climate variations, a 1-dimensional process-based climate-sensitive model to derive methane emissions from natural wetlands is developed. In the model the processes leading to methane emission are simulated within a 1-dimensional soil column and the three different transport mechanisms diffusion, plant-mediated transport and ebullition are modeled explicitly. The model forcing consists of daily values of soil temperature, water table and Net Primary Productivity, and at permafrost sites the thaw depth is included. The methane model is tested using observational data obtained at 5 wetland sites located in North America, Europe and Central America, representing a large variety of environmental conditions. It can be shown that in most cases seasonal variations in methane emissions can be explained by the combined effect of changes in soil temperature and the position of the water table. Our results also show that a process-based approach is needed, because there is no simple relationship between these controlling factors and methane emissions that applies to a variety of wetland sites. The sensitivity of the model to the choice of key model parameters is tested and further sensitivity tests are performed to demonstrate how methane emissions from wetlands respond to climate variations.

Walter, Bernadette P.↗
DOE OSTI2024

Embedding Equity into Electric Vehicle Charging Station Design

Once a site location is selected for the installation of an electric vehicle (EV) charging station, the next step is to plan and design the specific station. Local and state governments can require and/ or incentivize accessible and safe design elements, so the station is constructed in an equitable manner.

ADVANCED PROPULSION SYSTEMS,ENERGY PLANNING, POLIC↗
NASA NTRS1981

Evaluation of the soil moisture prediction accuracy of a space radar using simulation techniques

Image simulation techniques were employed to generate synthetic aperture radar images of a 17.7 km x 19.3 km test site located east of Lawrence, Kansas. The simulations were performed for a space SAR at an orbital altitude of 600 km, with the following sensor parameters: frequency = 4.75 GHz, polarization = HH, and angle of incidence range = 7 deg to 22 deg from nadir. Three sets of images were produced corresponding to three different spatial resolutions; 20 m x 20 m with 12 looks, 100 m x 100 m with 23 looks, and 1 km x 1 km with 1000 looks. Each set consisted of images for four different soil moisture distributions across the test site. Results indicate that, for the agricultural portion of the test site, the soil moisture in about 90% of the pixels can be predicted with an accuracy of = + or - 20% of field capacity. Among the three spatial resolutions, the 1 km x 1 km resolution gave the best results for most cases, however, for very dry soil conditions, the 100 m x 100 m resolution was slightly superior.

Ulaby, F. T.↗
DOE OSTI2020

Quantifying the impact of climate change on erosion - 20397

The New York State Energy Research and Development Authority (NYSERDA) is the owner of the Western New York Nuclear Service Center (WNYNSC), a 1,351-ha (3,338-ac) site located approximately 48 km (30 mi) south of Buffalo, New York. In 1962, Nuclear Fuel Services, Inc. (NFS) entered into Agreements with the Atomic Energy Commission and New York State to construct the first commercial reprocessing plant of nuclear fuel in the United States. NFS, a private company, built and operated the spent fuel reprocessing plant and waste disposal facilities, processing 640 Mg (metric tons, or 705 short tons) of spent nuclear fuel from 1966 to 1972 under an Atomic Energy Commission license. Nuclear fuel reprocessing operations ended in 1972 and never reopened, leaving behind radioactive and chemical wastes. Erosion can play an important role in the fate and transport of waste at sites where disposal of long-lived waste is anticipated. The statistical characterization of key processes related to erosion is essential to the understanding of site stability through time. One of the key processes governing erosion is extreme precipitation and it is critical that trends in the distribution of extreme precipitation events through time be represented. The evidence of climate change is increasingly well documented and projected impacts on extreme precipitation events should be incorporated in performance assessment studies when relevant. Not evaluating future climate states in a performance assessment is contradictory to good modeling practice. Specifically, excluding climate change limits development of modeling information that could aid in effective decision making. The current climate literature provides both observational evidence and climate model projections of climate trends and/or climate change in the late 20. and early 21. centuries for North America and the northeast United States. In this work, this information was used to assess the impacts of potential changes in climate on erosion processes. The goal was to understand how projections of future climate relate to the performance of the WNYNSC through time. In the first stage of this work multi-temporal historical aerial images were analyzed in conjunction with orthophotography and Lidar data to develop probability distributions for variables representing important erosion processes. The information from these analyses was then used in conjunction with simulated data from the West Valley Erosion Working Group (EWG). Analysis of EWG simulations provides estimates for the change in erosion rates through time that is driven by changes in climate. The time-varying rates of erosion change were applied to the historical aerial imagery data in order to inform time-varying rates of erosion that are driven by changes in climate. Ultimately, this process resulted in the identification of locations for features like gully heads using both the Lidar dataset and projection of the estimated location from the historical aerial photo under consideration back to the Lidar dataset. The distance between the estimate of the location from the historical image and that of the Lidar dataset was the estimated distance the feature has moved. This distance was then divided by the number of years between the Lidar dataset and the year of the historical aerial image of interest to get a rate of movement through time. This was done for several dozen points on each historical aerial image. The analyses from the EWG were used to characterize the relative impact of climate change on the erosion rates. This relative impact was quantified by comparing the LEM based estimates of erosion that were derived using historical climate data with LEM based estimates of erosion that were derived using projections of future climate. The relative increase in the erosion rates was then applied to the historical estimates of erosion derived from the analysis of the historical aerial imagery. This approach was used since the LEM-based estimated of the historical erosion rates from the past century have a bias towards underestimating erosion. This underestimation is hypothesized to be a consequence of an inability of the LEMs to account for the impacts of land-use change (i.e. deforestation) which had been shown to significantly increase erosion in similar Northern hardwood forest ecosystems. In summary, gully head retreat rate and gully widening rate were characterized using statistical probability distributions from the historical aerial image analysis. Simulated data from the EWG was used to estimate the climatically-driven changes in erosion rates through time. The changes through time from the EWG were applied to the gully head retreat rate and gully widening rate characterized using the historical aerial image analysis. This information can be used to inform PPA models to project future risks from a given site. (authors)

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

Pan-Arctic daily streamflow at 0.5-degree resolution

Data was derived using daily runoff from models participating in the Coupled Model Intercomparison Project, version 6 (CMIP6) that have been routed through the Model for Scale Adaptive River Transport (MOSART) routing model to represent streamflow at individual streamflow gage locations. Data from 750 streamflow gage locations are represented, which are indexed by gage id according to the metadata.csv file. Streamflow gage location sites were based on gage records downloaded from the United States Geological Survey (USGS), National Water Data (HYDAT) Archive from Canada, and the State Hydrological Institute of Russia. Data are available from 11 Earth System Models (ESMs) in total at a daily timestep with a duration of 1920-2099 (1850-2014 for E3SM only). The spatial domain of the modeled data is 0.5 degree resolution. Earth System Models and Units of mean daily streamflow are presented in cubic meters per second (cms). Data files consist of 11 Earth System Model mean daily streamflow output per gage location in .csv format, 1 metadata file in .csv format and 1 Readme file in .docx format (13 files in total). These data were used to benchmark CMIP6 modeled representations of streamflow against gage records.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Utilizing Environmental Tracers to Reduce Groundwater Flow and Transport Model Parameter Uncertainties

Abstract Non‐uniqueness in groundwater model calibration is a primary source of uncertainty in groundwater flow and transport predictions. In this study, we investigate the ability of environmental tracer information to constrain groundwater model parameters. We utilize a pilot point calibration procedure conditioned to subsets of observed data including: liquid pressures, tritium ( 3 H), chlorofluorocarbon‐12 (CFC‐12), and sulfur hexafluoride (SF 6 ) concentrations; and groundwater apparent ages inferred from these environmental tracers, to quantify uncertainties in the heterogeneous permeability fields and infiltration rates of a steady‐state 2‐D synthetic aquifer and a transient 3‐D model of a field site located near Riverton, Wyoming (USA). To identify the relative data worth of each observation data type, the post‐calibration uncertainties of the optimal parameters for a given observation subset are compared to that from the full observation data set. Our results suggest that the calibration‐constrained permeability field uncertainties are largest when liquid pressures are used as the sole calibration data set. We find significant reduction in permeability uncertainty and increased predictive accuracy when the environmental tracer concentrations, rather than apparent groundwater ages, are used as calibration targets in the synthetic model. Calibration of the Riverton field site model using environmental tracer concentrations directly produces infiltration rate estimates with the lowest uncertainties, however; permeability field uncertainties remain similar between the environmental tracer concentration and apparent groundwater age calibration scenarios. This work provides insight on the data worth of environmental tracer information to calibrate groundwater models and highlights potential benefits of directly assimilating environmental tracer concentrations into model parameter estimation procedures.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Yb Substitution and Ultralow Thermal Conductivity of the Ca 3– x Yb x AlSb 3 (0 ≤ x ≤ 0.81(1)) System

Here, a series of Yb-substituted Zintl phases in the Ca 3–x Yb x AlSb 3 (0 ≤ x ≤ 0.81(1)) system has been synthesized by initial arc melting and post-heat treatment, and their isotypic crystal structures were characterized by both powder and single crystal X-ray diffraction analysis. All four title compounds adopted the Ca 3 AlAs 3 -type structure (space group Pnma, Pearson code oP28, Z = 4). The overall structure can be described as a combination of the 1-dimensional (1D) infinite chain of ∞ 1 [Al(Sb 2 Sb 2/2 )] formed by two vertices sharing [AlSb 4 ] tetrahedral moieties and three Ca 2+ /Yb 2+ mixed sites located in between these 1D chains. The charge balance and the resultant independency of the 1D chains in the title system were explained by the Zintl-Klemm formalism [Ca 2+ /Yb 2+ ] 3 [(4b-Al 1– )(1b-Sb 2– ) 2 (2b-Sb 1– ) 2/2 ]. A series of DFT calculations proved that (1) the band overlap between the d-orbital states from two types of cations and the p-orbital states from Sb at the high symmetry Γ point implied a heavily doped degenerate semiconducting behavior of the quaternary Ca 2 YbAlSb 3 model and (2) the site preference of Yb for the M1 site was due to the electronic-factor criterion based on the Q values of each atomic site. The electron localization function calculations also proved that the two different shapes of lone pairs of the Sb atoms—the “umbrella-shape” and the “C-shape”—are determined by local geometry and the coordination environment on the anionic frameworks. Thermoelectric measurements of the quaternary title compound Ca 2.19(1) Yb 0.81 AlSb 3 showed an approximately two times larger ZT value than that of ternary Ca 3 AlSb 3 at 623 K due to increased electrical conductivity and ultralow thermal conductivity originated from Yb substitution for Ca.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Unraveling Dimensional Tuning: From 2D to 3D in Covalent Organic Frameworks for Enhanced 2e – Oxygen Reduction Reaction

Covalent organic frameworks (COFs) with a two-dimensional (2D) topology have recently emerged as promising catalyst systems for the electrosynthesis of hydrogen peroxide (H 2 O 2 ) from oxygen (O 2 ). However, designing 2D catalysts to achieve higher H 2 O 2 selectivity presents a significant challenge because of the extensive layer stacking and the aggregated active sites located in the basal planes. It results in lower atom utilization, which requires attention. In this study, we present two functionally similar COFs: one with a 2D rhombus topology (2D@BT_TPA-COF) and another with a three-dimensional (3D) noninterpenetrated pts topology (3D@BT_TPA-COF). Both COFs were utilized for the 2e – oxygen reduction reaction (2e – ORR). Tunning the dimensionality from 2D to 3D resulted in an increase in H 2 O 2 selectivity from approximately ~56% to approximately ~96% (at 0.4 V) and a rise in the turnover frequency (TOF) from 0.05 to 0.08 s –1 at 0.3 V. Nonaggregated active site distribution over 3D topology, featuring higher active site exposure, provides better access to the O 2 /electrolyte and facilitates electron transfer leading to higher 2e – ORR activity and selectivity compared to the 2D counterpart.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Managing Subsurface Pressure Buildup and Interference in Commercial-Scale CO 2 Storage Project with Proximal Injection Wells

Large-scale decarbonization using carbon capture and storage (CCS) is likely to involve many commercial-scale CO 2 storage projects located in close proximity to each other. This close proximity raises concerns over pressure interference among the storage projects. Pressure interference between injection and storage efforts can reduce the practicable CO 2 storage resource and force wells to inject CO 2 at a lower rate to avoid the fracture pressure thresholds per United States Environmental Protection Agency (EPA) Class VI well regulations to preserve injection and confining zone integrity and potentially mitigate against inducing seismic activity. These analyses employ numerical full-physics reservoir modeling to evaluate how pressure buildup fronts and CO 2 plumes evolve under commercial-scale injection volumes of CO 2 in which multiple storage sites located in close proximity occur in tandem. The simulation models mimic injection at pseudo basin-scale and assume homogeneous saline formation(s) as storage targets with a pair of upper and lower homogeneous seal layer/s. These analyses specifically investigate the efficacy of two basin-wide reservoir pressure management strategies in addressing the technical challenges associated with pressure buildup and CO 2 plume commingling. The strategies explored include: 1) enlarging the area of injection well spacing (WS) and 2) storing CO 2 in a stacked sequence (SSS) of saline formations compared to a single formation. The storage and confining zones properties assumed were held common across the scenarios, unless specified otherwise. Analyses results show that after injecting 4 million tons per year for 30 years using 4 separate wells (each injecting 1 million metric tons per year), the radius of CO 2 plume extends to a mere 3 km or less from injection wells. Meanwhile, the radius of pressure buildup ranges on the order of tens to a few hundreds of kilometers, depending on the magnitude of pressure buildup threshold that one would use to define the front. CO 2 plume commingling from different injection wells appears to occur 50 years post-injection, especially under scenarios with narrowly spaced (i.e., < 5 km apart) injection well locations. Findings from sensitivity cases on the well spacing suggest that storage formations modeled would require different well spacing to avoid fracture pressure thresholds. For instance, modeled storage formations with high fracture gradients (i.e., 0.8 psi/ft) would need less than 5–km well spacing, whereas those with lower fracture gradients (i.e., 0.7 psi/ft) would need approximately 20–km well spacing, based on assumed modeling parameters. Under stacked injection, the pressure challenges (described above) still exist but are more alleviated due to distributing the same injection volume across more available reservoir volume. These analyses demonstrate that stacked-sequence storage can effectively address the challenges, while still providing the same target CO 2 storage volumes and allowing a large number of storage projects to be deployed in the same basin by better utilizing the available storage resource across different reservoir depths. Among cases modeled, the resulting pressure buildup front is most suppressed when each storage project distributes injection volumes over several wells, each of which injects a portion of the total CO 2 across the stacked sequence. This strategy results in the smallest CO 2 aerial footprint amongst scenarios evaluated but also shows the largest reduction in the pressure buildup at the top of perforation at the injection wells (upwards of approximately 42 percent compared to the commercial-scale single-formation storage), the result of which is crucial to maintain caprock integrity. The findings presented by this research draw attention to the importance of greater coordination among storage operators and regulatory stakeholders to foster the upscaling and deployment of CCS. These analyses provide insights into required decision-making when considering multi-project deployment in a shared basin. Because these analyses evaluate a very specific geologic situation, they bear further investigations across other geologic situations.

42 ENGINEERING↗