Application of a pore-scale reactive transport model to a natural analog for reaction-induced pore alterations.
Abstract not provided.
Yoon, Hongkyu↗
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Calcium Silicate Crystal Structure Impacts Reactivity with CO 2 and Precipitate Chemistry
The reaction of CO 2(aq) with calcium silicates creates precipitates that can impact fluid flow in subsurface applications such as geologic CO 2 storage and geothermal energy. These reactions nominally produce calcium carbonate (CaCO 3 ) and amorphous silica (SiO x ). Here we report evidence that the crystal structure of the parent silicate determines the way in which it reacts with CO 2 and the resulting structures of the reaction products. Batch experiments were carried out using two polymorphs of a model calcium silicate (CaSiO 3 ), wollastonite (chain-structured) and pseudowollastonite (ring-structured), at elevated temperatures and CO 2(aq) concentrations. Reaction of CO 2(aq) with wollastonite produced CaCO 3 and SiO x , whereas reaction of CO 2(aq) with pseudowollastonite produced numerous plate-like crystalline calcium silicate phases, along with CaCO 3 and SiO x . A reaction mechanism is proposed that explains the observations in relation to dissolution rates of ions from the parent silicate, the pH of the solution, and the presence of nucleation sites. The mechanism is supported with ICP-OES measurements of the aqueous phase and SEM/TEM-SAED characterization of solid products. As a result, these findings are important for a number of reasons among them the fact that the crystalline silicate precipitates are more stable than CaCO 3 at low pH conditions, which would be very valuable for creating permanent seals in subsurface applications.
54 ENVIRONMENTAL SCIENCES↗
Characterization and Transcription of Arsenic Respiration and Resistance Genes During In Situ Uranium Bioremediation
The possibility of arsenic release and the potential role of Geobacter in arsenic biogeochemistry during in situ uranium bioremediation was investigated because increased availability of organic matter has been associated with substantial releases of arsenic in other subsurface environments. In a field experiment conducted at the Rifle, CO study site, groundwater arsenic concentrations increased when acetate was added. The number of transcripts from arrA, which codes for the alpha subunit of dissimilatory As(V) reductase, and acr3, which codes for the arsenic pump protein Acr3, were determined with quantitative RT-PCR. Most of the arrA (> 60%) and acr3-1 (> 90%) sequences that were recovered were most similar to Geobacter species, while the majority of acr3-2 (>50%) sequences were most closely related to Rhodoferax ferrireducens. Analysis of transcript abundance demonstrated that transcription of acr3-1 by the subsurface Geobacter community was correlated with arsenic concentrations in the groundwater. In contrast, Geobacter arrA transcript numbers lagged behind the major arsenic release and remained high even after arsenic concentrations declined. This suggested that factors other than As(V) availability regulated transcription of arrA in situ even though the presence of As(V) increased transcription of arrA in cultures of G. lovleyi, which was capable of As(V) reduction. These results demonstrate that subsurface Geobacter species can tightly regulate their physiological response to changes in groundwater arsenic concentrations. The transcriptomic approach developed here should be useful for the study of a diversity of other environments in which Geobacter species are considered to have an important influence on arsenic biogeochemistry.
arsenic resistance↗
NNSA-IAEC Area: Workshop on Nuclear Waste Management and Subsurface Science (8-10 November 2022)
The 7 th workshop of the NNSA-IAEC collaboration was conducted on November 8-10 2022. The workshop was held at the geologic survey of Israel, Jerusalem. The IAEC hosted the workshop. The main topic of the workshop evolved around the results of the characterization borehole drilled in the Yamin plain during 2022 and associated experimental work and modeling results. The new data will be integrated for the applicability analysis of intermediate depth borehole (IDB) disposal for spent fuel in the Yamin plain. The first day of the workshop (November 8 th ) was dedicated to a geological field trip in the Judea desert depicting a similar cross section to that found in the Yamin plain. During the 9 th and 10 th of November the characterization BH results were presented, results of new work on the Miocene Hazeva fm. were presented, and this year’s outcome of the different collaboration groups were given.
12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
Quantitative Studies of Machining-Induced Microstructure Alteration and Plastic Deformation in AISI 316 Stainless Steel Using EBSD
Surface machining can result in a heavily plastic deformed layer in the subsurface. The microstructure alterations and the extent of plastic deformation of a milled 316 austenitic stainless steel were investigated using electron backscatter diffraction (EBSD) technique in this study. The microstructure alteration of the deformed layer was characterized by the generation of grain and subgrain boundaries. The plastic deformation was evaluated by kernel average misorientation (KAM) and grain average misorientation (GAM). The local deformation within grains was assessed by the misorientation from adjacent point (MFAP). The EBSD results indicated gradients of microstructure and plastic deformation along the depth direction. High-angle grain boundaries were generated within the depth of 40 μm, and subgrain boundaries were produced up to the depth of 150 μm. Estimated by KAM and GAM, the plastic strain was about 0.7 at the depth of 25 μm and decreased to 0.1 at the depth of 115 μm The MFAP analysis revealed that the local deformation varied within individual grains. Additionally, the change of micro-hardness along the depth direction showed a strong correlation with KAM and GAM values.
36 MATERIALS SCIENCE↗
Argon Milling of Bulk and Post-FIB Specimens for Multi-Length Scale Analyses by EBSD, TEM, and APT under Controlled Environments
Correlative investigations involve structural characterization by transmission electron microscopy (TEM) combined with compositional analysis by atom probe tomography (APT) using the same specimen. A critical component of successful correlative analyses is specimen preparation; probing individual atoms requires a surface and subsurface with minimal defects, beginning with the bulk material through to the prepared specimen for TEM or APT analysis. Our previous work showed that low-energy concentrated ion beam Ar ion milling improves TEM [1] and APT [2,3] specimen quality by removing surface oxides and Ga damage caused by focused ion beam (FIB) preparation. Further enhancement in specimen quality of APT specimens is achieved in the established workflow under controlled environments, as shown in [4]. In this work, we present specimen preparation using Ar ion milling techniques not only for the APT specimen, but also the bulk sample for subsequent multi-length scale analyses by electron backscatter diffraction (EBSD), TEM, and APT under controlled environments. The removal of surface damage and oxidation, which is crucial for probing atomic layer specimens by broad and concentrated Ar ion beam milling techniques under controlled environments, is highlighted.
36 MATERIALS SCIENCE↗
UTM Well Coordinates for the Boise Hydrogeophysical Research Site (BHRS)
A series of oscillatory pumping tests were performed at the BHRS. The data collected from these wells will be used to tomographically image the shallow subsurface. This excel file only contains well coordinates for all wells at the Boise site.
15 GEOTHERMAL ENERGY↗
Numerical Modeling of 90 Sr and 137 Cs Transport from a Spill in the B-Cell of the 324 Building, Hanford Site 300 Area
To characterize the extent of contamination under the 324 Building, a pit was excavated on the north side of the building in 2010 by Washington Closure Hanford LLC (WCH). Horizontal closed-end steel access pipes were installed under the foundation of the building from this pit and were used for measuring temperatures and exposure rates under the B-Cell. The deployed sensors measured elevated temperatures of up to 61 °C (142 °F) and exposure rates of up to 8,900 R/hr. WCH suspended deactivation of the facility because it recognized that building safety systems and additional characterization data might be needed for remediation of the contaminated material. The characterization work included additional field sampling, laboratory measurements, and numerical flow and transport modeling. Laboratory measurements of sediment physical, hydraulic, and geochemical properties were performed by Pacific Northwest National Laboratory (PNNL) and others. Geochemical modeling and subsurface flow and transport modeling also were performed by PNNL to evaluate the possible extent of contamination in the unsaturated sand and gravel sediments underlying the building. Historical records suggest that the concentrated 137 Cs- and 90 Sr-bearing liquid wastes that were spilled in B-Cell were likely from a glass-waste repository testing program associated with the Federal Republic of Germany (FRG). Incomplete estimates of the aqueous chemical composition (no anion data provided) of the FRG waste solutions were entered into a geochemical speciation model and were charge balanced with nitrate to estimate waste composition. Additional geochemical modeling was performed to evaluate reactions of the waste stream with the concrete foundation of the building prior to the stream entering the subsurface.
36 MATERIALS SCIENCE↗
Risk and Performance Analyses Supporting Closure of WMA C at the Hanford Site in Southeast Washington
The Office of River Protection under the U.S. Department of Energy (DOE) is pursuing closure of the Single-Shell Tank (SST) Waste Management Area (WMA) C as stipulated by the Hanford Federal Facility Agreement and Consent Order (HFFACO) under federal requirements and work tasks will be done under the State-approved closure plans and permits. An initial step in meeting the regulatory requirements is to develop a baseline risk assessment representing current conditions based on available characterization data and information collected at the WMA C location. The baseline risk assessment will be supporting a Resource Conservation and Recovery Act of 1976 (RCRA) Field Investigation (RFI)/Corrective Measures Study (CMS) for WMA closure and RCRA corrective action. Complying with the HFFACO conditions also involves developing a long-term closure Performance Assessment (PA) that evaluates human health and environmental impacts resulting from radionuclide inventories in residual wastes remaining in WMA C tanks and ancillary equipment. This PA is being developed to meet the requirements necessary for closure authorization under DOE Order 435.1 and Washington State Hazardous Waste Management Act. To meet the HFFACO conditions, the long-term closure risk analysis will include an evaluation of human health and environmental impacts from hazardous chemical inventories along with other performance Comprehensive Environmental Response, Compensation, and Liability Act Appropriate and Applicable Requirements (CERCLA ARARs) in residual wastes left in WMA C facilities after retrieval and removal. This closure risk analysis is needed to needed to comply with the requirements for permitted closure. Progress to date in developing a baseline risk assessment of WMA C has involved aspects of an evaluation of soil characterization and groundwater monitoring data collected as a part of the RFI/CMS and RCRA monitoring. Developing the long-term performance assessment aspects has involved the construction of detailed numerical models of WMA C using the Subsurface Transport Over Multiple Phases (STOMP©) computer code, the development of a technical approach for abstraction of a range of representative STOMP© simulations into a system-level model based on the GoldSim© system-level model software.The STOMP©-based models will be used to evaluate local-scale impacts and closed facility performance over a sufficient range of simulations to allow for development of the system-level model of the WMA C. The GoldSim©-based system-level model will be used to evaluate overall sensitivity of modeled parameters and the estimate the uncertainty in potential future impacts from a closed WMA C facility.
12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
EGS Collab Project: Status, Tests, and Data
The EGS (Enhanced Geothermal Systems) Collab project is performing stimulation and flow experiments in highly-monitored and well-characterized intermediate-scale (approximately10 to 20 meter) field test beds at a depth of approximately 1,500 meters in the Sanford Underground Research Facility (SURF) in the Black Hills of South Dakota. Our fracture stimulation and interwell flow tests are performed to better understand processes that control formation of effective subsurface heat exchangers that are critical to the development and success of EGS. Different EGS Collab stimulations will be performed under dissimilar stress conditions produce data for model comparisons that better differentiate stimulation mechanisms and the evolution of permeability enhancement in crystalline rock. EGS Collab experiments provide a means of testing tools, concepts and strategies that could later be employed under geothermal reservoir conditions at DOE’s Frontier Observatory for Research in Geothermal Energy (FORGE) and other enhanced geothermal systems. Key to the project is using numerical simulations in the experiment design and interpretation of results, and the collection of high-quality stimulation/flow, thermal, and geologic/geophysical data. A wide range of geologic and geophysical data have been acquired and interpreted for pre-stimulation testbed characterization. Multiple stimulation and flow tests have been performed at SURF, and multiple data sets have been collected and analyzed during these tests including electrical resistance tomography, microseismic, continuous active source seismic monitoring, distributed temperature, and the SIMFIP tool has been used to identify fracture formation and characteristics. An overview of some of the numerical simulations and experiments performed at SURF are presented.
15 GEOTHERMAL ENERGY↗
From Subsurface to System: Offshore CCS Development for the Northeastern U.S. Atlantic Shelf
This study evaluated offshore carbon sequestration potential and infrastructure design along the mid-north Atlantic outer continental shelf, addressing the limited onshore storage options in the northeastern U.S. The objective was to define viable CCS pathways by integrating geological characterization, reservoir modeling, and system-level engineering for decarbonizing regional industrial sources. The work was conducted under US DOE grant FE0032407 for the Regional Initiatives and builds on a previous prospective resources assessment project by Battelle.
29 ENERGY PLANNING, POLICY, AND ECONOMY↗
Geothermal potential of Harrat Rahat, Northern Arabian Shield: geological constraints
Arabian Shield offers a strong potential for geothermal energy. However, only a limited amount of exploration effort has taken place. Harrat Rahat is a recent volcanic area located along the Makkah-Madinah-Nafud volcanic line in western Saudi Arabia. This study is oriented to identify the geothermal potential of Harrat Rahat. The geologic data was collected and processed. Here, we focus on evaluating the potential sources of subsurface heat and groundwater. Subsurface heat is based on the age of erupted volcanoes and the expected volume of subsurface magma chambers. An analogy with an existing geothermal field in a similar setting as Mexico suggests that the faults and the coincident seismicity may be associated with higher permeability. It is concluded that Harrat Rahat is characterized by a good geothermal potential for future geothermal energy source production.
58 GEOSCIENCES↗
The rigorous upscaling of advection-dominated transport in heterogeneous porous media via the Method of Finite Averages
Systems involving advection-dominated transport through heterogeneous porous and fractured media are ubiquitous in subsurface engineering applications. However, upscaling such systems continues to challenge rigorous modeling efforts, particularly when advection is stronger than diffusion at fine spatial scales (i.e., when the Péclet number is greater than one at length scales that characterize a system’s unit-cells, representative elementary volumes, or averaging regions). Here, in this work, we propose and validate a strategy for extending the Method of Finite Averages (MoFA), a rigorous upscaling methodology for heterogeneous porous media, to upscale transport systems experiencing stronger advection than diffusion at fine scales (i.e., fine-scale Péclet numbers greater than one). We detail the strategy, the physical conditions under which it can be applied while retaining a priori modeling error guarantees, and implement the strategy to obtain a MoFA model for advective-diffusive transport that accommodates advective physics at fine spatial scales. We then perform two numerical experiments considering systems with system-scale Péclet numbers of 300 and 1000 — which correspond to fine-scale Péclet numbers of 30 and 100, respectively — to verify that the error guarantees are met under the strategy. After, we conduct a numerical study to demonstrate the strategy’s advantages over the original MoFA methodology. The results suggest that rigorously-upscaled transport models for heterogeneous porous media experiencing advective physics at finer spatial scales can be derived through MoFA and resolved orders of magnitude faster than their pore-scale counterparts. The results also suggest that the presented strategy is limited to modeling shallow concentration gradients when there are large differences between the time scales related to advection and a system’s temporally-varying boundary conditions. This limitation hinders the strategy’s practicality in modeling more advective systems, and as such, opportunity exists for developing additional strategies that accommodate rapidly-varying boundary conditions — and consequentially, steeper concentration gradients — while modeling advective systems with MoFA.
36 MATERIALS SCIENCE↗
The influence of physical and algorithmic factors on simulated far-field waveforms and source–time functions of underground explosions using unsupervised machine learning
SUMMARY Characterizing explosion sources and differentiating between earthquake and underground explosions using distributed seismic networks becomes non-trivial when explosions are detonated in cavities or heterogeneous ground material. Moreover, there is little understanding of how changes in subsurface physical properties affect the far-field waveforms we record and use to infer information about the source. Simulations of underground explosions and the resultant ground motions can be a powerful tool to systematically explore how different subsurface properties affect far-field waveform features, but there are added variables that arise from how we choose to model the explosions that can confound interpretation. To assess how both subsurface properties and algorithmic choices affect the seismic wavefield and the estimated source functions, we ran a series of 2-D axisymmetric non-linear numerical explosion experiments and wave propagation simulations that explore a wide array of parameters. We then inverted the synthetic far-field waveform data using a linear inversion scheme to estimate source–time functions (STFs) for each simulation case. We applied principal component analysis (PCA), an unsupervised machine learning method, to both the far-field waveforms and STFs to identify the most important factors that control variance in the waveform data and differences between cases. For the far-field waveforms, the largest variance occurs in the shallower radial receiver channels in the 0–50 Hz frequency band. For the STFs, both peak amplitude and rise times across different frequencies contribute to the variance. We find that the ground equation of state (i.e. lithology and rheology) and the explosion emplacement conditions (i.e. tamped versus cavity) have the greatest effect on the variance of the far-field waveforms and STFs, with the ground yield strength and fracture pressure being secondary factors. Differences in the PCA results between the far-field waveforms and STFs could possibly be due to near-field non-linearities of the source that are not accounted for in the estimation of STFs and could be associated with yield strength, fracture pressure, cavity radius and cavity shape parameters. Other algorithmic parameters are found to be less important and cause less variance in both the far-field waveforms and STFs, meaning algorithmic choices in how we model explosions are less important, which is encouraging for the further use of explosion simulations to study how physical Earth properties affect seismic waveform features and estimated STFs.
58 GEOSCIENCES↗
Tijeras Arroyo Groundwater Current Conceptual Model and Corrective Measures Evaluation Report - December 2016.
This Tijeras Arroyo Groundwater Current Conceptual Model and Corrective Measures Evaluation Report (CCM/CME Report) has been prepared by the U.S. Department of Energy (DOE) and Sandia Corporation (Sandia) to meet requirements under the Sandia National Laboratories-New Mexico (SNL/NM) Compliance Order on Consent (the Consent Order). The Consent Order, entered into by the New Mexico Environment Department (NMED), DOE, and Sandia, became effective on April 29, 2004. The Consent Order identified the Tijeras Arroyo Groundwater (TAG) Area of Concern (AOC) as an area of groundwater contamination requiring further characterization and corrective action. This report presents an updated Conceptual Site Model (CSM) of the TAG AOC that describes the contaminant release sites, the geological and hydrogeological setting, and the distribution and migration of contaminants in the subsurface. The dataset used for this report includes the analytical results from groundwater samples collected through December 2015.
54 ENVIRONMENTAL SCIENCES↗
A Geo‐Structurally Based Correction Factor for Apparent Dissolution Rates in Fractured Media
Abstract Field measurements of apparent geochemical weathering reaction rates in subsurface fractured porous media are known to deviate from laboratory measurements by multiple orders of magnitude. To date, there is no geologically based explanation for this discrepancy that can be used to predict reaction rates in field systems. Proposed correction factors are typically based on ad hoc characterizations related to geochemical kinetic models. Through a series of high‐fidelity reactive transport simulations of mineral dissolution within explicit 3D discrete fracture networks, we are able to link the geo‐structural attributes with reactive transport observations. We develop a correction factor to linear transition state theory for the prediction of the apparent dissolution rate based on measurable geological properties. The modified rate law shows excellent agreement with numerical simulations, indicating that geological structure could be a primary reason for the discrepancy between laboratory and field observations of apparent dissolution rates in fractured media.
58 GEOSCIENCES↗
Understanding the Impact of Surface Reconstruction of Perovskite Catalysts on CH 4 Activation and Combustion
Methane conversion has received renewed interest due to the rapid growth in production of shale gas. Methane combustion for power generation and transportation is one of the alternatives for methane utilization. However, complete conversion of methane is critical to minimize negative environmental effects from unburned methane, whose noxious effect is 25 times greater than that of CO 2 . Although perovskite catalysts have high thermal stability, their low activities for methane combustion prevent them from being utilized on a commercial basis. In this work, we show the impact from reconstruction of surface and subsurface monolayers of perovskite catalysts on methane combustion, using SrTiO 3 (STO) as a model perovskite. Several STO samples obtained through different synthetic methods and subjected to different postsynthetic treatments were tested for methane combustion. Through top surface characterization, kinetic experiments (including isotope labeling experiments) and density functional theory calculations, it is shown that both surface segregation of Sr and creation of step surfaces of STO can impact the rate of methane combustion over an order of magnitude. Here, this work highlights the role of surface reconstruction in tuning perovskite catalysts for methane activation.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Influence of leaching on surface composition, microstructure, and valence band of single grain icosahedral Al-Cu-Fe quasicrystal
The use of quasicrystals as precursors to catalysts for the steam reforming of methanol is potentially one of the most important applications of these new materials. To develop application as a technology requires a detailed understanding of the microscopic behavior of the catalyst. Here, we report the effect of leaching treatments on the surface microstructure, chemical composition, and valence band of the icosahedral (i-) Al-Cu-Fe quasicrystal in an attempt to prepare a model catalyst. The high symmetry fivefold surface of a single grain i-Al-Cu-Fe quasicrystal was leached with NaOH solution for varying times, and the resulting surface was characterized by x-ray photoelectron spectroscopy (XPS), ultraviolet photoelectron spectroscopy (UPS), scanning electron microscopy (SEM), and atomic force microscopy (AFM). The leaching treatments preferentially remove Al producing a capping layer consisting of Fe and Cu oxides. The subsurface layer contains elemental Fe and Cu in addition to the oxides. The quasicrystalline bulk structure beneath remains unchanged. The subsurface gradually becomes Fe{sub 3}O{sub 4} rich with increasing leaching time. The surface after leaching exhibits micron sized dodecahedral cavities due to preferential leaching along the fivefold axis. Nanoparticles of the transition metals and their oxides are precipitated on the surface after leaching. The size of the nanoparticles is estimated by high resolution transmission microscopy to be 5-20 nm, which is in agreement with the AFM results. Selected area electron diffraction (SAED) confirms the crystalline nature of the nanoparticles. SAED further reveals the formation of an interface between the high atomic density lattice planes of nanoparticles and the quasicrystal. These results provide an important insight into the preparation of model catalysts of nanoparticles for steam reforming of methanol.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗