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At least 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Consistent Controls on Trace Metal Micronutrient Speciation in Wetland Soils and Stream Sediments

Trace metal are essential for microbially-mediated biogeochemical processes occurring in anoxic wetland soils and stream bed sediments, but low availability of these elements may inhibit anaerobic element cycling and transformations. Solid-phase speciation is likely a critical control on trace metal availability but has seen limited study in anoxic systems having concentrations similar to geological background levels, where metal limitations may be most prevalent. We have investigated trace metal concentrations and solid-phase speciation in three freshwater subsurface aquatic systems: marsh wetland soils, riparian wetland soils, and the sediments of a streambed. These systems displayed low solid-phase trace metal concentrations, generally at or below geological background levels, which generally followed the trend Zn > Cu ≈ Ni > Co and showed no correlation with major element compositions. All soils and sediments were dominated by quartz but varied in clay mineralogy as well as the organic matter, total sulfur, and total iron contents. X-ray absorption near-edge structure (XANES) spectroscopy shows that sulfur speciation in both wetlands is dominated by organic sulfur. Elemental sulfur and iron sulfides together made up <25% of the sulfur in the wetland soils, but the distribution between inorganic and organic forms was reversed in the stream sediments. Ferrous and ferric iron in clay minerals were common species identified by both XANES and extended X-ray absorption fine structure (EXAFS) spectroscopies at all sites. Iron(III) oxides were substantial components in all but the marsh wetland soils. Quantitative analysis of copper, nickel, and zinc XANES spectra revealed similar metal speciation across all sites. Copper speciation was dominated by sulfides, adsorbed species, and minor amounts of copper bound to organic matter; no metallic copper was detected. Nickel speciation also varied little and was dominated by nickel in clay mineral octahedral sheets and nickel sulfide, with adsorbed species also present. Zinc speciation was slightly more varied, with the marsh wetland soils and stream bed sediments containing adsorbed species, zinc associated with clay mineral structures, and zinc bound to reduced sulfur groups on organic matter, whereas the riparian wetland soils lacked clay-associated zinc but contained zinc sulfide. Trace metals bound to reduced sulfur occurred at every site, with a greater sulfur-bound fraction for copper. The fractional abundance of sulfur-bound species showed no relationship with soil or sediment total sulfur content, which varied by two orders of magnitude. More broadly, the observations in this study suggest that trace metal speciation in freshwater wetland soils and stream sediments is consistently dominated by a small set of recurring components which are distinct for each metal. Furthermore, this may represent a general geochemical phenomenon in anoxic soils and sediments containing trace metals at background concentrations (as low as 3 µg g -1 ) that was not predicted from systems that are contaminated with or naturally-enriched in copper, nickel, or zinc.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Soil and Water Chemistry and Trace Metal Extractability and Speciation in Wetland Soils from Illinois and South Carolina and Stream Sediments from Tennessee

Dataset revised on October 15, 2021. This revision adds sulfur and iron X-ray absorption near-edge structure spectra for the wetland soils and stream sediments from the field areas. It also renames the sample locations in a way that is more intuitive to readers of the companion paper that is under review. Finally, the data filenames and organization have been updated in their labeling to parallel the data sources in the associated paper. The abstract text and methods were also revised to reflect the data that was added to the dataset.Trace metals are essential for microbially-mediated biogeochemical processes occurring in anoxic wetland soils and stream bed sediments, such as denitrification, methanogenesis, and mercury methylation. Low availability of these elements may potentially inhibit key components of anaerobic carbon and nitrogen cycling and contaminant transformation. The solid-phase speciation of trace metals likely plays an important role in controlling their bioavailability. Metal speciation is well studied in contaminated soils and sediments as well as those naturally elevated in trace metals. However, less is known regarding the chemical forms of trace metals in systems having concentrations similar to geological background levels, the very settings where metal limitations may be most prevalent. We have investigated trace metal concentrations, extractability, and solid-phase speciation in three freshwater subsurface aquatic systems: marsh wetland soils, riparian wetland soils, and the sediments of a streambed.Data are provided for marsh wetland soils at Argonne National Laboratory, riparian wetland soils in the Tims Branch watershed at Savannah River National Laboratory, and stream bed sediments from East Fork Poplar Creek near Oak Ridge National Laboratory. Soil and sediment elemental abundances, mineralogy, and extractable nutrients as well as dissolved major elements, anions, trace metals, and nutrients in the overlying surface waters are provided. In addition, the results of sequential chemical extraction for the trace metals cobalt, nickel, copper, and zinc from the soils and sediment are reported as well as X-ray absorption near-edge structure (XANES) spectra in these materials are reported. To aid interpretation of these data, XANES spectra of sulfur in the soils and sediments as well as both XANES and extended X-ray absorption fine structure (EXAFS) spectra of iron in these materials are reported. The data package also includes the XANES spectra of reference standards and a potential interferent in the measurements. All data are provided in text-based CSV format with header sections indicating the data contained in each file and the corresponding units. Note that "u" is used in place of Greek lower case mu to indicate the micro prefix on units.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2023

Subsurface Gravimetry Using Rover IMU Navigation Systems Data

Gravimetry is a valuable analytical tool for probing density distributions in the subsurface. Extraterrestrial data is currently limited to orbital collection, restricting spatial resolution to tens to hundreds of kilometers. Therefore, surface-based gravity surveys are necessary to study the gravity field and- lateral density variations at a finer scale. Traditional gravity sensors (gravimeters) are rare on science payloads owing to their relatively high mass, fragility, and cost. Inertial measurement units (IMU); however, are included on every rover platform to perform navigation and attitude determination. This project aims to solve this issue by demonstrating the utility in recalibrating the accelerometers contained within an IMU to measure the static acceleration of gravitational fields and, by extension, gravity anomalies induced by subsurface density variations.

Chandler Lawson↗
NASA NTRS2019

PERISCOPE: PERIapsis Subsurface Cave Optical Explorer

The PERISCOPE study focuses primarily on lunar caves, due to the potential for being imaged in orbital scenarios. In the intervening years, from 2012-2015, scientists developed further rationales and interest in the scientific value of lunar caves. It does not appear that they are likely to be sinks for water-ice due to the relatively warm temperatures(~-20 degrees Celsius) in the caves leading to geologically-rapid migration of unbound water due to sublimation, and inevitable loss through any skylights. However, the skylights themselves reveal apparent complex layering, which may speak to a more complex multi-stage evolution of mare flood basalts than previously considered, and so their examination may provide even more insight into the lunar mare, which in turn provide a primary record of early solar system crustal formal and evolution processes. Further extrapolation of these insights can be found within the exoplanet community of researchers,who find the information useful for calibrating star formation and planetary evolution models. In addition, catalogues of lunar and martian skylights, "caves" or "atypical pit craters" have been developed, with numbers for both bodies now in the low hundreds thanks to additional high resolution surveys and revisiting the existing image databases.

Skylights↗
DOE OSTI2025

Field Test and Thermal Performance Comparison of a Novel Underground Thermal Battery with a Single U-tube Borehole Heat Exchanger for Geothermal Heat Pump Application

Geothermal Heat Pumps (GHP) are a proven technology to electrify and decarbonize space heating and cooling by utilizing the thermally consistent underground as a heat sink or source. However, the high drilling costs of conventional borehole heat exchangers (BHEs) associated with GHP systems and subsurface heterogeneity have been two major challenges to their widespread adoption. In this paper, we present results from a field-scale pilot of an Underground Thermal Battery (UTB) as a potential alternative to a conventional BHE. To benchmark the UTB performance, a side-by-side field test was conducted to compare the UTB with a conventional BHE installed at the same site. The UTB was installed in a 7.01-meter-deep borehole having a diameter of 0.9 meter, whereas the conventional BHE (with single U-tube loop) is in a borehole with 36.6-meter depth and 0.15-meter diameter. Both are integrated into a GHP system to meet the thermal energy demands of office space at the Illinois Energy Farm on the University of Illinois Urbana-Champaign campus. The system’s performance is compared in terms of heat transfer rate, outlet temperatures, and contributions to the overall thermal power of the GHP system under varying thermal demands and in different heat pump operation modes: heating only, cooling only, and hybrid (alternative, diurnal heating and cooling). Results to date indicate that the UTB delivers a more consistent response under during a time period of varying thermal demands. Its operational performance is better during short-term with higher thermal demands, while the conventional BHE performs better under continuous, long-term thermal demands.

Pokhrel, Sajjan [ORNL] (ORCID:0000000228523749)↗
DOE OSTI2026

Development Fiber Optic Distributed System for Direct Detection of Subsurface Gases Leakages

Carbon, natural gas, and hydrogen gas storage is an emerging solution to safeguard us against pollution, support goals of negative carbon emission, and protect sources of renewable energy. Properly constructed storage wells provide a virtually impervious barrier to any unintended subsurface transmission. The ability to ensure the long-term integrity of such wells is vital to the success of any storage operation and be successful in the public eyes. Therefore, robust monitoring of any gas migration into the subsurface is highly sought. A fiber-optic distributed chemical sensor (DCS) enables monitoring of long-term well integrity along its depth, ensuring the success of any storage operation and bolsters public acceptance of the safety of the reservoir via leak early detection. The same technique can be applied to gas monitoring in pipeline networks and nuclear stockpile monitoring applications. Fiber based Raman spectroscopy enables DCS, as optical fibers can be deployed in virtually any environment and relay spectroscopic information over long distances back to the user. Hollow core fibers (HCF) make excellent DCSs as the air core of the fiber allows gas from the environment to diffuse into the core, which interacts with the laser signal that is carried in the air core. This work builds upon the previous LDRD project, Fiber Optic System for Direct Detection of Carbon Dioxide Leakage in Carbon Storage Wells (21-FS-003), in which the feasibility of Raman spectroscopy detection of Carbon Dioxide (CO2) in HCF detection was demonstrated. We mitigated the risk of this DCS technology by establishing and completing five objectives. The first objective was to model and optically characterize HCF uptake of CO2, establishing the relationship between HCF length, gas diffusion time, detectable gas concentration, and measured Raman intensity. In objective two, we developed a fiber core drilling recipe to enable additional diffusion ports in the fiber core and established a method for maintaining fiber strength and integrity post drilling. Objective three characterized the drilled fibers against the undrilled fibers, establishing the differences in the gas mechanics and optical properties and provided parameters to iterate the drilling process. In objective four, a fusion splicing technique was developed to join the HCF to conventional single-mode fibers, localizing the gas detection point at the drilled HCF hole, emulating a DCS. Lastly, objective five was the testing of the sensor in Edgar Mines at Colorado School of Mines on a CO2 pipeline with a simulated leak, to showcase the ability to detect CO2 leaks. This capstone result showed CO2 leak detection in < 10 minutes, raising the technology readiness level of HCF segments as deployable DCS.

organic↗
DOE OSTI2020

Distribution of Infiltration in the 216-U-10 and 216-B-3 Pond Systems 1944-1997

A modeling system to simulate fate and transport of contaminant plumes in groundwater beneath the Central Plateau to support the Cumulative Impact Evaluation (CIE) and Composite Analysis (CA) is being developed. The CIE will evaluate the cumulative effect of multiple Central Plateau radiological and chemical sources on groundwater quality (DOE/RL-2018-69, Cumulative Impact Evaluation Technical Approach Document ). This will enable cleanup decisions to be evaluated in the context of all Central Plateau waste sites and existing groundwater conditions. The CA evaluates the cumulative effect of all sources of radioactive materials on radiological dose to future members of the public (DOE/RL-2018-60, Annual Status Report (FY 2018): Composite Analysis of Low Level Waste Disposal in the Central Plateau of the Hanford Site ). Fate and transport modeling will be used to forecast future groundwater concentrations for both the CIE and CA. The CIE/CA subsurface modeling system is divided into source (inventory), vadose zone, and saturated zone facets. Source inventory is a necessary input to the vadose zone facet, and releases from the vadose zone to groundwater are inputs to the saturated zone facet. The vadose zone facet simulates historical and future releases from the vadose zone to groundwater for both liquid waste and solid waste disposal sites. Effluent release volumes and radionuclide inventory estimates for liquid waste sites are contained in ECFHANFORD- 17-0079, Hanford Soil Inventory Model (SIM-v2) Calculated Radionuclide Inventory of Direct Liquid Discharges to Soil in the Hanford Site’s 200 Areas , herein referred to as SIM-v2. The liquid waste sites in SIM-v2 include the 216-B-3 Pond near 200 East Area and the 216-U-10 Pond in 200 West Area. The 216-B-3 Pond system consisted of a main pond and 3 expansion lobes that were operational during overlapping time periods. It also included influent ditches, but these are not listed as liquid waste sources in SIM-v2 and are not included in the CIE/CA modeling. The total effluent volume released to the pond system was measured, but the partitioning of this volume to the various expansion lobes was not determined and is not accounted for in SIM-v2. Regarding the 216-U-10 Pond, it received water from several influent ditches. The pond and the influent ditches are listed as liquid waste sites in SIM-v2 and are included as sources in the CIE/CA modeling. Because water in the ditches flowed into the pond, only a portion of the effluent volumes and contaminant inventories assigned to the ditches in SIM-v2 infiltrated from the ditches. Thus, partitioning of infiltration and contaminant inventories between the ditches and the pond is not fully accounted for in SIM-v2. Further, some of the water in the 216-U-10 Pond entered overflow ditches and the amount of this overflow was not recorded and is not accounted for in SIM-v2. Thus, the purpose of this Environmental Calculation File (ECF) is to partition the infiltration of wastewater and contaminant inventory between the main pond and each expansion lobe of the 216-B-3 Pond system, and to partition the infiltration of wastewater and contaminant inventory between the ditches and pond of the 216-U-10 Pond system.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2023

Automatic Time Step Control to Resolve Hydromechanically Driven Fault Reactivation, Spontaneous Nucleation, and Seismic Arrest

Abstract A physical understanding of the progression from flow‐driven (quasi‐static) poromechanical deformation to dynamic fault rupture is critical to the resilient operations of several engineering systems. These processes are bridged by a progression from fault reactivation to the spontaneous nucleation of unstable sliding. Toward addressing this challenge, novel automatic time step size control methods are developed to enable accurate and efficient simulation of these dynamics and transitions from the first principles. The controllers combine local models for discretization error and Coulomb failure conditions to automatically adjust the time step size across several orders of magnitude. The methods do not require additional empirical or theoretical input and can resolve the pre‐rupture, interseismic, and seismic periods to the allowed accuracy. The computational results reveal that the proposed methods automatically capture the onset of reactivation and nucleation for homogeneous and heterogeneous fields. Hydrodynamic and structural heterogeneity lead to disparate critical nucleation sizes compared to those predicted by theory. The results highlight its potential in predicting induced seismicity in realistic subsurface engineering systems and at practical scales.

Environmental Sciences & Ecology↗
DOE OSTI2022

Nanopore facilitated monohydrocalcitic amorphous calcium carbonate precipitation

Predicting the precipitation of solids is important in both natural systems and subsurface energy applications. The factors controlling reaction mechanisms, phase selection and conversion between phases are particularly important. In this contribution the precipitation and growth of an amorphous calcium carbonate species from flowing aqueous solution in a nanoporous controlled pore glass is followed in situ with differential X-ray pair distribution function analysis. It is discovered that the local atomic structure of this phase indicates monohydrocalcite-like pair–pair correlations, yet is functionally amorphous because it lacks long-range structure. The unexpected occurrence of synthetic proto-monohydrocalcite amorphous calcium carbonate, precipitated from a solution undersaturated with respect to published solubilities, suggests that nanopore confinement facilitates formation of an amorphous phase at the expense of more favorable crystalline ones. Finally, this result illustrates that confinement and interface effects are physical factors exerting control on mineral nucleation behavior in natural and geological systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Mapping Inquiry Tool (MapIT) Database

The Mapping Inquiry Tool (MapIT) database consists of a geodatabase and data catalog of geologic, geophysical, structural, hydrologic, and contextual data, based on the data types to support geologic carbon storage activities and other subsurface energy systems resource assessments. The database was aggregated from publicly available data across the USA from state and federal entities. The database is structured by categories including rock unit geology, boundaries, national CS datasets, geophysical data, faults and structural data, infrastructure, surface hydrology, groundwater, and more. The data described in the data catalog is also available in the Mapping Inquiry Tool (https://edx.netl.doe.gov/dataset/mapping-inquiry-tool). Version 3 of the geodatabase and data catalog have been updated as of 5/17/2024. The database was published with a limited number of layers. The Catalog V3 contains many more resources than the geodatabase, documenting all layers that will be included in MapIT, and includes links to the original sources of the data. Within the catalog, in the final column, there is information about if the file is included in the geodatabase or not. Use the links provided in the catalog to download data directly from the original source if not included in the geodatabase. Four resources are included in this submission: 1. Geodatabase 2. ReadMe file 3. Catalog of data layers and additional data resources 4. Web link to a resource describing the motivation and reviewing the content of the geodatabase - DOE NETL Carbon Storage Site Mapping Inquiry Tool Database

carbon storage↗
DOE OSTI2023

A chemistry-informed hybrid machine learning approach to predict metal adsorption onto mineral surfaces

Historically, surface complexation model (SCM) constants and distribution coefficients (K d ) have been employed to quantify mineral-based retardation effects controlling the fate of metals in subsurface geologic systems. Our recent SCM development workflow, based on the Lawrence Livermore National Laboratory Surface Complexation/Ion Exchange (L-SCIE) database, illustrated a community FAIR data approach to SCM development by predicting uranium(VI)-quartz adsorption for a large number of literature-mined data. Here, we present an alternative hybrid machine learning (ML) approach that shows promise in achieving equivalent high-quality predictions compared to traditional surface complexation models. At its core, the hybrid random forest (RF) ML approach is motivated by the proliferation of incongruent SCMs in the literature that limit their applicability in reactive transport models. Our hybrid ML approach implements PHREEQC-based aqueous speciation calculations; values from these simulations are automatically used as input features for a random forest (RF) algorithm to quantify adsorption and avoid SCM modeling constraints entirely. Named the LLNL Speciation Updated Random Forest (L-SURF) model, this hybrid approach is shown to have applicability to U(VI) sorption cases driven by both ion-exchange and surface complexation, as is shown for quartz and montmorillonite cases. The approach can be applied to reactive transport modeling and may provide an alternative to the costly development of self-consistent SCM reaction databases.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2020

Hybrid geological modeling: Combining machine learning and multiple-point statistics

Accurately modeling and constructing a geologically realistic subsurface model remains an outstanding problem as the morphology controls the flow behaviors. Particularly, one of the pattern-based methods, namely cross-correlation based simulation, has been proved to be an effective way to reconstruct a realistic model, at both small and large scales. However, conditioning to point data in the large-scale problems is still a crucial issue in these algorithms, since there is always a trade-off between the quality of the realizations and the degree of point data reproduction. Specifically, it is not practical to build a training image (TI) which includes all the possibilities and variabilities. Therefore, finding a pattern that can represent the point data and, at the same time, preserving the connectivities is difficult. This leads to producing highly-connected realizations with a significant mismatch or poor models with a reasonable degree of point data reproduction. To accurately reproduce the densely distributed hard data, pixel-based methods can also produce some unrealistic artifacts around the hard data. In this paper, to overcome this challenge, however, we use pattern-based methods as they often produce more disconnected geobodies when dealing with dense hard data, and proposed a hybrid algorithm using the pattern-based methods and convolutional neural network (CNN). The trained CNN model is utilized to improve the quality of conditioning to point data for the original realizations generated by the pattern-based algorithm. As such, the mismatch locations are identified, and the same regions are used in the training of CNN to mimic the procedure through which a missing region can be filled. To evaluate the performance of the proposed hybrid algorithm, it is tested on cases with different dimensions and different numbers of facies. Then, the newly improved realizations are compared with the initial realizations generated by the pattern-based algorithm. The comparison is also conducted by the flow simulation test. And it indicates that the proposed hybrid algorithm can better reproduce the point data, while the connectivities are better preserved.

58 GEOSCIENCES↗
DOE OSTI2025

Numerical simulation of flow and mixing in fracture intersections

Fluid transport through fractured geological formations is strongly influenced by the redistribution of solutes at fracture intersections. In this study, we perform detailed numerical simulations of flow and scalar transport within the intersection of two smooth, planar fractures. The analysis focuses on the mixing ratio, the proportion of solute flux exiting along the outlet branch aligned with the primary inlet flow direction, relative to the total solute flux at the outlets. We systematically investigate how the mixing ratio varies with four key parameters: Peclet number, Reynolds number, flow rate ratio between outlet branches, and fracture intersection angle. Results show that the mixing ratio decreases with increasing Peclet number and outlet flow rate ratio, consistent with reduced diffusive spreading and enhanced streamline routing. While low Reynolds numbers have minimal impact, inertial effects at higher Reynolds numbers significantly increase the mixing ratio. Additionally, acute and obtuse intersection angles alter flow partitioning and modify the solute distribution at the outlets. These findings provide a quantitative basis for incorporating physically realistic mixing behavior—intermediate between complete mixing and streamline-following assumptions—into network-scale transport models. The results have direct relevance to subsurface energy systems, including geothermal energy production, carbon sequestration, and contaminant remediation.

58 GEOSCIENCES↗
DOE OSTI2021

Role of Mineralogy in Controlling Fracture Formation

The presence of fractures in caprocks can pose increased risks in subsurface energy systems and processes like CO 2 sequestration by introducing high-permeability leakage paths. Fracture apertures and permeability can be altered through mineral dissolution and precipitation reactions, but the reactive evolution of fractures is not well understood. In fractures, minerals that are otherwise inaccessible to reactive fluids can become exposed, resulting in mineral reactions unpredicted by bulk formation data. This work seeks to understand the relationship between mineralogy and fracture formation to enhance our understanding of reactive fracture evolution and CO 2 leakage potential. Here, the mineral compositions of mechanically induced fracture surfaces in samples of the Mancos and Marcellus shales have been quantified and compared to those of the near-fracture matrices using imaging and bulk X-ray diffraction (XRD) data. In the Mancos shale, the concentrations of clay minerals are enhanced along fracture surfaces with respect to the bulk, and the fracture is most likely to form at kaolinite–kaolinite interfaces. Further, evaluation of the mineralogical spatial variability through cross-correlation analysis of the surrounding matrix in images of samples cut perpendicular to the fracture shows that clay is 16.7 times more likely to be present than carbonate minerals near the fracture surface. The high correlation persists roughly 200 μm into the surrounding matrix for the Mancos sample and implies that the fracture formed within a defined clay-rich lithofacies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

On an Extensive Late Hydrologic Event in Gale Crater as Indicated by Water‐Rich Fracture Halos

Abstract We analyze spatially pervasive, light‐toned “halos” associated with fractures in a sedimentary unit (Stimson) of Gale crater, Mars, and report a similar network of halos discovered in a separate geologic group (Bradbury). Through a dedicated active neutron measurement campaign, we provide independent confirmation of the water‐rich nature of these features. Together with mineralogical and geochemical data, these features are consistent with abundant hydrated amorphous silica (opal‐A). We suggest that the mineral and amorphous assemblages are indicative of formation under low‐temperature and predominantly low‐pH conditions (passive silica enrichment) with minor contribution of silica (active silica enrichment) from adjacent units. We show that there is significant amorphous silica in the array of sedimentary rocks in Gale crater, allowing them to play a role in an active silica enrichment phase of halo formation. We suggest that the involved alteration event was short lived and our finding of vast halo networks in a distant, older unit implies a more vast network of hydrologic subsurface conduits than previously known. This relatively recent subsurface hydrologic system was present long after the transition from a warm and wet to a cold and dry Martian environment, extending the habitability conditions on Mars to an epoch that is generally considered not favorable for life on the surface. Finally, our bulk H quantification of these features, which ranges from ∼3–6 wt% H 2 O‐equivalent‐H, suggests that the amorphous material in halos hosts ample supplies of readily released water, making them a considerable resource at the otherwise dry Martian equator.

Gabriel, Travis S. J.↗
DOE OSTI2023

Low hydrogen solubility in clay interlayers limits gas loss in hydrogen geological storage

Gas intercalation into clay interlayers may result in hydrogen loss in the geological storage of hydrogen; a phenomenon that has not been fully understood and quantified. Here we use metadynamics molecular simulations to calculate the free energy landscape of H 2 intercalation into montmorillonite interlayers and the H 2 solubility in the confined water; in comparison with results obtained for CO 2 . Furthermore, the results indicate that H 2 intercalation into hydrated interlayers is thermodynamically unfavorable while CO 2 intercalation can be favorable. H 2 solubility in hydrated clay interlayers is in the same order of magnitude as that in bulk water and therefore no over-solubility effect due to nanoconfinement is observed – in striking contrast with CO 2 . These results indicate that H 2 loss and leakage through hydrated interlayers due to intercalation in a subsurface storage system, if any, is limited.

58 GEOSCIENCES↗
DOE OSTI2025

Hydrologic response of artificially drained agricultural watersheds: insights from high-resolution integrated surface/subsurface simulations

Artificial drainage systems comprising subsurface networks of perforated pipes (tile drains) and engineered surface ditches are widely used to remove excess water from poorly drained agricultural regions. Artificial drainage lowers the water table by design but also has inadvertent effects on the watershed-scale hydrologic response with important implications for flood risk and nutrient exports. We investigated the effects of tile drains on watershed-scale hydrologic response in the Portage River, OH, Watershed using a high-resolution physically based integrated surface/subsurface hydrology model with recently developed capabilities to represent artificial drainage. Tile drains were found to enhance streamflow during times of low flow, generally consistent with previous studies. Streamflow flashiness was found to have a non-monotonic dependence on tile spacing with a minimum at intermediate spacings (∼50 m). Flashiness and the event hydrographs for small tile spacing were similar to the situation with no tiles, but flow paths from farm to stream were very different for those two end member cases, emphasizing the limitations of the stream hydrograph in characterizing hydrologic response. For typical tile spacings, peak flow can either be enhanced or attenuated by the presence of tiles, depending on the size of the event and the antecedent meteorological conditions. Tiles enhance peak flow when the event is below a threshold of ∼25 mm or when events arrive in dry conditions. Peak flow is reduced by tiles when events are large and arrive in conditions that are not overly dry. The dependence on event size and antecedent conditions is explained by differences in available storage and flow paths to the streams. These results provide additional insights into how tile drainage modulates event-scale hydrologic response, an important control on flood generation mechanisms and nutrient exports.

agricultural watershed↗
DOE OSTI2023

Wetland Soil Characterization and Methane Production Impacted by Nickel Addition, Argonne and Tims Branch Wetlands, September and October 2020

Abstract:Freshwater wetland soils are foci of biogeochemical cycling as they serve as key sources of methane to the atmosphere. An array of metalloenzymes is essential to anaerobic microbial carbon transformations. Nickel is notably recognized as playing key roles in the enzymatic pathways of methanogenesis. Low availability of trace metals limits microbial element cycling in laboratory studies, but the occurrence of such limitations in natural subsurface aquatic systems is poorly understood. Microcosm incubation studies were carried out using two distinct wetland soils, one from a marsh wetland and the second from a riparian wetland, to explore the effect of dissolved Ni concentrations on methane production. Data are provided for wetland soil characterization and soil incubation experiments using materials from marsh wetlands at Argonne National Laboratory and riparian wetlands in the Tims Branch watershed at Savannah River National Laboratory. The characterization data consists soil carbon, nitrogen, sulfur, and iron contents plus as well as the solid-phase concentrations of copper, nickel, cobalt, and zinc, bioessential trace metals that may limits microbial metabolic process if they have low availability. The data for the soil incubation experiments include fluid pH, fluid dissolved trace metal concentrations, and cumulative methane production. Three soil incubations are reported: marsh wetland soil with increasing nickel addition, marsh wetland soil in sulfate-free water with increasing nickel addition, and riparian wetland soil with increasing nickel addition. All data are provided in text-based CSV format with header sections indicating the data contained in each file and the corresponding units. Note that "u" is used in place of Greek lower case mu to indicate the micro prefix on units. A Table of Contents file (Yan_Soil_Incubations_2020_TOC.txt) provides an index for the data contained in the individual files.

54 ENVIRONMENTAL SCIENCES↗