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DOE OSTI2024

SMART Deliverable 6.1.2a: Application of the ORION tool to the IBDP Carbon Storage Site

Forecasting and managing potential induced seismic activity is one of the challenges facing commercialscale geologic carbon sequestration (GCS), as well as other geologic energy extraction and byproduct disposal technologies. Historically, the process to develop robust, science-based forecasts of induced seismicity has required an integrated effort from experts in seismology, geomechanics, and reservoir engineering to manage data, develop and evaluate models of subsurface processes, and to calibrate and interpret the results from a range of models to understand site behavior relative to prescribed standards and in the context of uncertainty in geologic characterization data, forecasting models, and operational scenario uncertainty. The Operational Forecasting of Induced Seismicity (ORION) toolkit is an open-source, observation-based forecasting toolkit that is being co-developed by two U.S. DOE-funded initiatives: the National Risk Assessment Partnership (NRAP) and the Scienceinformed Machine Learning for Accelerating Real Time Decisions in Subsurface Applications (SMART) Initiative. ORION is designed to provide functionality to support decision making about seismic hazard analysis and risk management for GCS stakeholders ranging from the public to site operators to expert seismologists. The tool, which is written as open-source code in the Python programming language, is composed of a desktop graphical user interface (GUI) and an underlying forecasting engine. The forecasting engine uses available reservoir properties, well and fluid injection scenario details, and observed seismic catalog data as inputs to produce a set of temporal and spatio-temporal seismic forecasts.

58 GEOSCIENCES↗

DOE OSTI2021

2D-to-3D image translation of complex nanoporous volumes using generative networks

Image-based characterization offers a powerful approach to studying geological porous media at the nanoscale and images are critical to understanding reactive transport mechanisms in reservoirs relevant to energy and sustainability technologies such as carbon sequestration, subsurface hydrogen storage, and natural gas recovery. Nanoimaging presents a trade off, however, between higher-contrast sample-destructive and lower-contrast sample-preserving imaging modalities. Furthermore, high-contrast imaging modalities often acquire only 2D images, while 3D volumes are needed to characterize fully a source rock sample. In this work, we present deep learning image translation models to predict high-contrast focused ion beam-scanning electron microscopy (FIB-SEM) image volumes from transmission X-ray microscopy (TXM) images when only 2D paired training data is available. We introduce a regularization method for improving 3D volume generation from 2D-to-2D deep learning image models and apply this approach to translate 3D TXM volumes to FIB-SEM fidelity. We then segment a predicted FIB-SEM volume into a flow simulation domain and calculate the sample apparent permeability using a lattice Boltzmann method (LBM) technique. Results show that our image translation approach produces simulation domains suitable for flow visualization and allows for accurate characterization of petrophysical properties from non-destructive imaging data.

58 GEOSCIENCES↗

DOE OSTI2024

Carbon Storage Core Characterization Efforts at NETL

The multi-scale Computed Tomography (CT) and core flow facility in the Geocharacterization Laboratory at NETL, Morgantown yields porosity, permeability, and fracture properties of rock core samples obtained from the subsurface while maintaining the integrity of the sample. Additionally, geophysical bulk rock properties are analyzed with the laboratory’s GeoTEK multi-sensor core logger in a comparable fashion to downhole methods. NETL researchers collaborate with stakeholders within the carbon storage, oil and gas, and critical minerals sectors. Since 2017, over 1.88 miles of core have been analyzed within the laboratory and all data is publicly available through the Technical Report Series (TRS) on the Energy Data eXchange (EDX). Additionally, the website, RokBase, was curated to extrapolate and visualize the high-resolution data from field operations. The characterization of the Lively Grove #1 (LG#1) well provides a case study into the full capabilities of the Geocharacterization Laboratory. During the comprehensive study of LG#1 ~1-2 mm in diameter, vertical to bedding, cylindrical structures were identified throughout the St. Peter Formation. These structures are pervasive throughout the St. Peter Formation at depth and are characterized as the trace fossil, Skolithos.

Isom, Shelby L↗

DOE OSTI2022

Integration of Large-Scale Electrical Imaging into Geological Framework Development and Refinement

Geologic framework models (GFMs) are critical to the construction of reliable simulation models of groundwater flow and contaminant transport. To support GFM development, direct information (e.g., core samples, fluid samples, hydraulic testing) tends to be sparse and separated by large distances relative to the spatial scales of aquifer heterogeneity. There are additional challenges associated with highly contaminated legacy waste sites, where drilling is particularly costly, and invasive sampling requires specialized handling and disposal of hazardous materials. At these sites in particular, non-invasive geophysical imaging can play an important role in filling spatial gaps between boreholes and reducing characterization costs by optimizing and minimizing the number of necessary boreholes. Here this paper presents a case study demonstrating the use of large-scale (> 30 km 2 ) electrical mapping to identify hydrostratigraphy and potential paleochannels at the Hanford Site, located in Washington State, USA. In two field campaigns, over 36 line-kilometers of electrical resistivity tomography (ERT) data were collected along 14 transects. ERT surveys were sited and performed to image critical aspects (e.g., paleochannels, stratigraphic contacts) of the subsurface, demonstrating a general workflow for integrating ERT with GFM development. Inconsistencies between the GFM and ERT were catalogued to provide a basis for future site characterization using complementary geophysical methods and (or) direct sampling.

58 GEOSCIENCES↗

DOE OSTI2011

Hanford tank residual waste – contaminant source terms and release models

Residual waste is expected to be left in 177 underground storage tanks after closure at the U.S. Department of Energy’s Hanford Site in Washington State (USA). In the long term, the residual wastes represent a potential source of contamination to the subsurface environment. Residual materials that cannot be completely removed during the tank closure process are being studied to identify and characterize the solid phases and estimate the release of contaminants from these solids to water that might enter the closed tanks in the future. As of the end of 2009, residual waste from five tanks has been evaluated. Residual wastes from adjacent tanks C-202 and C-203 have high U concentrations of 24 and 59 wt%, respectively, while residual wastes from nearby tanks C-103 and C-106 have low U concentrations of 0.4 and 0.03 wt%, respectively. Aluminum concentrations are high (8.2 to 29.1 wt%) in some tanks (C-103, C-106, and S-112) and relatively low (<1.5 wt%) in other tanks (C-202 and C-203). Gibbsite is a common mineral in tanks with high Al concentrations, while non-crystalline U-Na-C-O-P±H phases are common in the U-rich residual wastes from tanks C-202 and C-203. Iron oxides/hydroxides have been identified in all residual waste samples studied to date. Contaminant release from the residual wastes was studied by conducting batch leach tests using distilled deionized water, a Ca(OH)2-saturated solution, or a CaCO3-saturated water. Uranium release concentrations are highly dependent on waste and leachant compositions with dissolved U concentrations one or two orders of magnitude higher in the tests with high U residual wastes, and also higher when leached with the CaCO3-saturated solution than with the Ca(OH)2-saturated solution. Technetium leachability is not as strongly dependent on the concentration of Tc in the waste, and it appears to be slightly more leachable by the Ca(OH)2-saturated solution than by the CaCO3-saturated solution. In general, Tc is much less leachable (<10 wt% of the available mass in the waste) than previously predicted. This may be due to the coprecipitation of trace concentrations of Tc in relatively insoluble phases such as Fe oxide/hydroxide solids.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2017

Force measurement-based discontinuity detection during friction stir welding

Here, the objective of this work is to develop a method for detecting the creation of discontinuities ( i.e. , voids, volume defects) during friction stir welding. Friction stir welding is inherently cost effective, however, the need for significant weld inspection can make the process cost prohibitive. A new approach to weld inspection is required in which an in situ characterization of weld quality can be obtained, reducing the need for postprocess inspection. To this end, friction stir welds with subsurface voids and without voids were created. The subsurface voids were generated by reducing the friction stir tool rotation frequency and increasing the tool traverse speed in order to create “colder” welds. Process forces were measured during welding, and the void sizes were measured postprocess by computerized tomography ( i.e. , 3D X-ray imaging). Two parameters, based on frequency domain content and time-domain average of the force signals, were found to be correlated with void size. Criteria for subsurface void detection and size prediction were developed and shown to be in good agreement with experimental observations. Furthermore, with the proper choice of data acquisition system and frequency analyzer the occurrence of subsurface voids can be detected in real time.

47 OTHER INSTRUMENTATION↗

DOE OSTI2012

Integrated Hydrogeophysical and Hydrogeologic Driven Parameter Upscaling for Dual-Domain Transport Modeling (Final Technical Report)

The three major components of this research were: 1. Application of minimally invasive, cost effective hydrogeophysical techniques (surface and borehole), to generate fine scale (~1m or less) 3D estimates of subsurface heterogeneity. Heterogeneity is defined as spatial variability in hydraulic conductivity and/or hydrolithologic zones. 2. Integration of the fine scale characterization of hydrogeologic parameters with the hydrogeologic facies to upscale the finer scale assessment of heterogeneity to field scale. 3. Determination of the relationship between dual-domain parameters and practical characterization data.

58 GEOSCIENCES↗

DOE OSTI2019

Baseline Evaluation of Eddy Current Testing for PWSCC Susceptible Materials

This technical letter report (TLR) summarizes technical efforts focused on assessments of eddy current testing (ET) examinations using various mockups for obtaining baseline surface and subsurface conditions on materials susceptible to primary water stress corrosion cracking (PWSCC). The scope of this work included nondestructive evaluation characterization of weld surfaces on mockups that were identified for application of various surface peening approaches. All of the work reported here was conducted prior to planned peening of these surfaces to evaluate pre-peening conditions, and subsequently compare the baseline ET results with post-peening conditions. The overall objective of this work was to demonstrate the effectiveness of employing ET for detecting near/sub-surface defects on mockups in support of peening assessments for surface stress improvement and mitigation of PWSCC in these materials. The U.S. Nuclear Regulatory Commission has communicated their expectations to industry for eddy current inspections of peened, inlayed, and onlayed dissimilar metal welds and is interested in better understanding detection performance and sensitivity of ET techniques to support the development of a technical foundation for detection and sizing limits, effective ET qualification requirements, alternate inspections or programs for evaluating PWSCC mitigation processes, and development of ET acceptance standards that can be referenced in the appropriate American Society of Mechanical Engineers Section XI Code Case (N-770-X). This TLR provides a technical discussion focused on the ET data obtained, the analysis, and conclusions drawn from surface examinations of various plate standards and actual components extracted from cancelled nuclear power plants.

36 MATERIALS SCIENCE↗

DOE OSTI2026

3D Play Fairway Analysis for Examining of Superhot Reservoir Production Scenarios

The DEEPEN (DE-risking Exploration for geothermal Plays in magmatic ENvironments) project was a multi-laboratory, international effort to reduce uncertainty and improve resource characterization in superhot geothermal systems. Building on this foundation, this work advances open-source tools designed to lower the exploration risk and cost of superhot geothermal projects while promoting transparency, reproducibility, and efficiency in exploration workflows. These tools are being tested at two key sites: (1) the Nesjavellir Geothermal Area in Iceland, where the Icelandic Deep Drilling Project (IDDP) will drill its third well, and (2) Newberry Volcano in Oregon, USA, where Mazama Energy will pilot the first superhot enhanced geothermal system (EGS). A major outcome is the creation of a modular, open-source Python framework for play fairway analysis (PFA) in 2D and 3D, called geoPFA. The PFA workflow has been expanded to produce pseudo conceptual models, and will soon be refined to assess reservoir components through integration with the thermo-hydraulic-mechanical-chemical (THMC) simulator TReactMech, to enable iterative coupling between PFA and THMC models, improving characterization of superhot systems. All three of the Icelandic Deep Drilling Project's production scenarios were analyzed via this framework: (1) a superhot deep injection well paired with conventional production wells at Nesjavellir, (2) a superhot deep production well at Nesjavellir, and (3) superhot enhanced geothermal system at Newberry Volcano. This analysis provides useful insights around conceptual modeling of these production scenarios, helping to inform decisions around which scenario is best suited for which types of environments.

15 GEOTHERMAL ENERGY↗

DOE OSTI2019

EGS Collab Project: Accomplishments and Plan

To better understand stimulation and inter-well flow in crystalline rock with the goal of developing and improving subsurface heat exchangers for enhanced geothermal energy recovery, the EGS (Enhanced Geothermal Systems) Collab project is developing highly monitored, well- characterized intermediate scale (~10-20 m) field test beds, stimulating, and performing flow tests. These tests provide the ability to evaluate concepts, data to test and validate models, and tools to be used for EGS development, which may be evaluated at DOE’s Frontier Observatory for Research in Geothermal Energy (FORGE) project. Numerical simulation is key to the project, for experiment design and interpretation of results. Testbed characterization included optical and acoustic televiewers, full waveform seismic, electromagnetic, gamma, and temperature. The test block was further characterized using seismic tomography (p- and s-), electrical resistance tomography (ERT), and hydrologic characterization including tracer tests. Coupled process models are constrained by the detailed site characterization data. Installed monitoring systems include: 1) passive seismic/acoustic emissions; 2) continuous active source seismic; 3) ERT, with dynamic imaging using high contrast fluids; and 4) distributed acoustic, temperature, and strain fiber optic sensors. During flow and stimulation tests, fracture aperture strain monitoring is performed using the Step-rate Injection Method for Fracture In-situ Properties (SIMFIP) tool. Pressure and flow in the injection and production boreholes are monitored, and tracer tests and wavefield imaging and inversion are performed to provide additional constraints. Stimulations have been performed at several locations, connecting our injection and production wells. An overview of the EGS Collab project is presented to provide a framework for other EGS Collab presentations, along with results from numerical simulations and experiments performed at the Sanford Underground Research Facility in South Dakota.

Enhanced Geothermal Systems, EGS Collab, stimulati↗

DOE OSTI2023

SHASTA-HELP: Hydrogen Estimator for Logistical Planning Tool

Underground reservoirs offer a promising option for medium- and long-term hydrogen storage that could potentially be safer and more cost-effective than surface alternatives. Currently, there are three underground hydrogen storage (UHS) facilities in the United States, which operate solely in salt caverns and store hydrogen primarily for industrial purposes. Salt formations favorable for geologic storage are geographically limited in the U.S. If a hydrogen economy is to develop, expansion of UHS to other geologic formations such as depleted gas fields and saline aquifers will be necessary to increase the availability of hydrogen storage. While research into the feasibility of storing hydrogen in these formations is ongoing, tools and methodologies are needed for characterizing the hydrogen storage potential in these reservoirs. We introduce the Hydrogen Estimator for Logistical Planning (HELP) tool from the Subsurface Hydrogen Assessment, Storage, and Technology Acceleration (SHASTA) project (https://edx.netl.doe.gov/shasta). SHASTA-HELP is a suite of web-based tools that have numerous capabilities for UHS project planning.

Haeri, Foad↗

DOE OSTI2026

3D Play Fairway Analysis for Examining of Superhot Drilling Production Scenarios: Preprint

15 GEOTHERMAL ENERGY↗

DOE OSTI2016

Modeling the spatiotemporal variability in subsurface thermal regimes across a low-relief polygonal tundra landscape

Vast carbon stocks stored in permafrost soils of Arctic tundra are under risk of release to the atmosphere under warming climate scenarios. Ice-wedge polygons in the low-gradient polygonal tundra create a complex mosaic of microtopographic features. This microtopography plays a critical role in regulating the fine-scale variability in thermal and hydrological regimes in the polygonal tundra landscape underlain by continuous permafrost. Modeling of thermal regimes of this sensitive ecosystem is essential for understanding the landscape behavior under the current as well as changing climate. Here, we present an end-to-end effort for high-resolution numerical modeling of thermal hydrology at real-world field sites, utilizing the best available data to characterize and parameterize the models. We also develop approaches to model the thermal hydrology of polygonal tundra and apply them at four study sites near Barrow, Alaska, spanning across low to transitional to high-centered polygons, representing a broad polygonal tundra landscape. A multiphase subsurface thermal hydrology model (PFLOTRAN) was developed and applied to study the thermal regimes at four sites. Using a high-resolution lidar digital elevation model (DEM), microtopographic features of the landscape were characterized and represented in the high-resolution model mesh. The best available soil data from field observations and literature were utilized to represent the complex heterogeneous subsurface in the numerical model. Simulation results demonstrate the ability of the developed modeling approach to capture – without recourse to model calibration – several aspects of the complex thermal regimes across the sites, and provide insights into the critical role of polygonal tundra microtopography in regulating the thermal dynamics of the carbon-rich permafrost soils. Moreover, areas of significant disagreement between model results and observations highlight the importance of field-based observations of soil thermal and hydraulic properties for modeling-based studies of permafrost thermal dynamics, and provide motivation and guidance for future observations that will help address model and data gaps affecting our current understanding of the system.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2016

Final Report: Dominant Mechanisms of Uranium-Phosphate Reactions in Subsurface Sediments

Phosphate addition is an in situ remediation approach that may enhance the sequestration of uranium without requiring sustained reducing conditions. However, the geochemical factors that determine the dominant immobilization mechanisms upon phosphate addition are insufficiently understood to design efficient remediation strategies or accurately predict U(VI) transport. The overall objective of our project is to determine the dominant mechanisms of U(VI)-phosphate reactions in subsurface environments. Our research approach seeks to determine the U(VI)-phosphate solid that form in the presence of different groundwater cations, characterize the effects of phosphate on U(VI) adsorption and precipitation on smectite and iron oxide minerals, examples of two major reactive mineral phases in contaminated sediments, and investigate how phosphate affects U(VI) speciation and fate during water flow through sediments from contaminated sites. The research activities conducted for this project have generated a series of major findings. U(VI) phosphate solids from the autunite mineral family are the sole phases to form during precipitation, with uranyl orthophosphate not occurring despite its predicted greater stability. Calcium phosphates may take up substantial quantities of U(VI) through three different removal processes (adsorption, coprecipitation, and precipitation) but the dominance of each process varies with the pathway of reaction. Phosphate co-adsorbs with U(VI) onto smectite mineral surfaces, forming a mixed uranium-phosphate surface complex over a wide range of conditions. However, this molecular-scale association of uranium and phosphate has not effect on the overall extent of uptake. In contrast, phosphate enhanced U(VI) adsorption to iron oxide minerals at acidic pH conditions but suppresses such adsorption at neutral and alkaline pH, despite forming mixed uranium-phosphate surface complexes during adsorption. Nucleation barriers exist that inhibit U(VI) phosphate solids from precipitating in the presence of smectite and iron oxide minerals as well as sediments from contaminated sites. Phosphate addition enhances retention of U(VI) by sediments from the Rifle, CO and Hanford, WA field research sites, areas containing substantial uranium contamination of groundwater. This enhanced retention is through adsorption processes. Both fast and slow uptake and release behavior is observed, indicating that diffusion of uranium between sediment grains has a substantial effect of U(VI) fate in flowing groundwater systems. This project has revealed the complexity of U(VI)-phosphate reactions in subsurface systems. Distinct chemical processes occur in acidic and alkaline groundwater systems. For the latter, calcium phosphate formation, solution complexation, and competition between phosphate and uranium for adsorption sites may serve to either enhance or inhibit U(VI) removal from groundwater. Under the groundwater conditions present at many contaminated sites in the U.S., phosphate appears to general enhance U(VI) retention and limit transport. However, formation of low-solubility uranium phosphate solids does not occur under field-relevant conditions, despite this being the desired product of phosphate-based remediation approaches. In addition, simple equilibrium approaches fail to well-predict uranium fate in contaminated sediments amended with phosphate, with reactive transport models that include reaction rates and mass transport through occluded domains needed to properly describe the system. Phosphate addition faces challenges to being effective as a stand-alone groundwater treatment approach but would prove beneficial as an add-on to other treatment methods that will further limit uranium migration in the subsurface.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2013

Characterization of soils from an industrial complex contaminated with elemental mercury

Historical use of liquid elemental mercury (Hg(0){sub l}) at the Y-12 National Security Complex in Oak Ridge, TN, USA, resulted in large deposits of Hg(0){sub l} in the soils. The fate and distribution of the spilled Hg(0) are not well characterized. In this study we evaluated analytical tools for characterizing the speciation of Hg in the contaminated soils and then used the analytical techniques to examine the speciation of Hg in two soil cores collected at the site. These include x-ray fluorescence (XRF), soil Hg(0) headspace analysis, and total Hg determination by acid digestion coupled with cold vapor atomic absorption (HgT). XRF was not found to be suitable for evaluating Hg concentrations in heterogeneous soils containing low concentration of Hg or Hg(0) because Hg concentrations determined using this method were lower than those determined by HgT analysis and the XRF detection limit is 20 mg/kg. Hg(0){sub g} headspace analysis coupled with HgT measurements yielded good results for examining the presence of Hg(0){sub l} in soils and the speciation of Hg. The two soil cores are highly heterogeneous in both the depth and extent of Hg contamination, with Hg concentrations ranging from 0.05 to 8400 mg/kg. In the first core, Hg(0){sub l} was distributed throughout the 3.2 m depth, whereas the second core, from a location 12 m away, contained Hg(0){sub l} in a 0.3 m zone only. Sequential extractions showed organically associated Hg dominant at depths with low Hg concentration. Soil from the zone of groundwater saturation showed reducing conditions and the Hg is likely present as Hg-sulfide species. At this depth, lateral Hg transport in the groundwater may be a source of Hg detected in the soil at the deeper soil depths. Overall, characterization of soils containing Hg(0){sub l} is difficult because of the heterogeneous distribution of Hg within the soils. This is exacerbated in industrial facilities where fill materials make up much of the soils and historical and continued reworking of the subsurface has remobilized the Hg. -- Highlights: • Presence of Hg(0) and chemical transformations control the Hg speciation in soil. • Redox reactions can result in the mobilization and sequestration of Hg in soils. • Analysis of soils containing Hg(0) is complex due to sample heterogeneity.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2012

Optimization and Directed, Natural Evolution of Biologically-Mediated Chromate Reduction in Subsurface Soil Microcosms (Final Technical Report)

The U.S. Department of Energy (DOE) is faced with the complex challenge of remediating or containing the various mixed wastes present in the subsurface environments of numerous DOE sites. The development of scientifically grounded strategies for the effective management and reclamation of these contaminated sites requires fundamental knowledge on the composition, dynamics, and metabolic potential of indigenous microbial communities, which are of primary importance in the fate and transport of heavy metals and radionuclides in subsurface environments. To date, the complex effect of environmental (both geochemical and biological) parameters on the bioremediative potential of subsurface microbial populations is only partially understood; this is primarily because the majority of microbial ecological studies have focused only on a qualitative analysis of subsurface microbial diversity, while the impact of quantitative changes in microbial communities as a function of environmental factors has been ignored. The project described here directly addresses the need for a more comprehensive, molecular understanding of how microbial growth and activity quantitatively relate to mineral and contaminant biotransformation (Science Element: Subsurface Microbial Ecology and Community, Notice DE-FG02-06ER06-12). The proposed study uses a truly novel combination of standard molecular phylogenetic analyses, rRNA-targeted fluorescence in situ hybridization, and mass spectrometry (MS)-based proteomics to investigate the biological response to experimentally controlled conditions and the concomitant effect on chromate reduction in situ. This response will be characterized in terms of microbial community structure (principally, population number and spatial distribution) and community proteome dynamics. Towards this overarching goal, we will (1) set up aerobic and anaerobic laboratory microcosms derived from subsurface soil collected from a chromate [Cr(VI)]-contaminated DOE site, and introduce Cr(VI)-reducing Pseudomonas putida (a facultative anaerobe) and/or Desulfovibrio desulfuricans (an obligate anaerobe) into the extant microbial community of each microcosm (Objective 1); (2) determine the qualitative and quantitative effects of organic carbon amendments on microcosm community structure, metabolic activity, and, most importantly, biologically-mediated chromate reduction (Objective 2); and (3) investigate the microbial community response from molecular and quantitative perspectives in microcosms challenged with increasing levels of chromate in order to drive selection of chromate-reducing populations (Objective 3). The proposed project is a collaborative endeavor among scientists from Purdue University and Oak Ridge National Laboratory. A unique aspect of this project is the application of shotgun MS techniques as molecular ecology tools for metabolically profiling targeted microbial species within the context of complex environmental communities and searching for unique or abundant proteins that might serve as indicators for heavy metal stress and reduction in microsites. Studies such as this one that tackle the challenge of characterizing the proteome dataset of a complex microbial microcosm will be needed to push the capabilities of current MS methodologies and to develop the next generation of microbial ecology tools of use in assessing bioremediation performance. We expect that the experimental protocols and results generated in this project will expand our quantitative and mechanistic understanding of the in situ biological contributions to metal contaminant transformation.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2022

Influence of copper and aluminum substitution on high-temperature oxidation of the FeCoCrNiMn “Cantor” alloy

In this study, the oxidation behavior of FeCoCrNiMn (HEA + Mn) is compared to three modified HEAs manufactured by substituting Mn with Al, Cu, or Al + Cu. Oxidation tests were conducted between 600°C and 800°C for up to 500 h in synthetic air. Substitution of Mn leads to a significant improvement in the oxidation resistance for the three modified HEAs. For FeCoCrNiCu (HEA + Cu), a local attack of a Cu-rich phase was observed, leading to the formation of CuO blisters on the surface. The FeCoCrNiAl (HEA + Al) alloy was characterized by the formation of a thin Al 2 O 3 surface layer for all temperatures. However, for the HEA + Al alloy the formation of AlN was observed after 300 h at 800°C, leading to a partial breakdown of the protective scale. FeCoCrNiCuAl (HEA + Cu + Al) by far showed the best oxidation resistance, characterized by the formation of a highly protective Al 2 O 3 scale that effectively inhibited nitrogen penetration into the metal subsurface and local attack of the Cu-rich phase.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Physics-informed machine learning with differentiable programming for heterogeneous underground reservoir pressure management

Abstract Avoiding over-pressurization in subsurface reservoirs is critical for applications like CO $$_2$$ 2 sequestration and wastewater injection. Managing the pressures by controlling injection/extraction are challenging because of complex heterogeneity in the subsurface. The heterogeneity typically requires high-fidelity physics-based models to make predictions on CO $$_2$$ 2 fate. Furthermore, characterizing the heterogeneity accurately is fraught with parametric uncertainty. Accounting for both, heterogeneity and uncertainty, makes this a computationally-intensive problem challenging for current reservoir simulators. To tackle this, we use differentiable programming with a full-physics model and machine learning to determine the fluid extraction rates that prevent over-pressurization at critical reservoir locations. We use DPFEHM framework, which has trustworthy physics based on the standard two-point flux finite volume discretization and is also automatically differentiable like machine learning models. Our physics-informed machine learning framework uses convolutional neural networks to learn an appropriate extraction rate based on the permeability field. We also perform a hyperparameter search to improve the model’s accuracy. Training and testing scenarios are executed to evaluate the feasibility of using physics-informed machine learning to manage reservoir pressures. We constructed and tested a sufficiently accurate simulator that is 400 000 times faster than the underlying physics-based simulator, allowing for near real-time analysis and robust uncertainty quantification.

54 ENVIRONMENTAL SCIENCES↗