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DOE OSTI2020

Integrated Mid-Continent Stacked Carbon Storage Hub Project Phase II (Final Summary Report)

The Phase II Integrated Midcontinent Stacked Carbon Storage Hub (IMSCS-HUB) is part of the Carbon Storage Assurance Facility Enterprise (CarbonSAFE) established by the United States Department of Energy (DOE) National Energy Technology Laboratory (NETL). CarbonSAFE is phased to support the development of commercial-scale (50 million metric tonnes [Mt] over a 30-year period) carbon capture, utilization, and storage (CCUS) in the United States. The IMSCS-HUB study area comprises carbon dioxide (CO 2 ) sources in Iowa, Kansas, and Nebraska (the source corridor), and CO 2 sinks in Kansas and Nebraska (the storage corridor), representing the first large-scale project for the Midcontinent region. The stacked storage corridor is characterized by alternating sequences of deep saline formations, oil-bearing reservoirs, shale, and evaporite units that are conducive to vertically stacked CO 2 injection for geologic storage and enhanced oil recovery (EOR). Three sites within the IMSCS-HUB stacked storage corridor were evaluated in Phase II for commercial CCUS feasibility: one in southwest-central Nebraska, Sleepy Hollow Field (SHF), a second in southwestern Nebraska near Madrid (Madrid), and a third in southwestern Kansas, the Patterson Site (composed of the Patterson, Heinitz, Hartland, and Oslo fields). In Phase II, the team assessed the feasibility of storage complexes at the potential storage sites in Nebraska and Kansas to support a commercial-scale storage hub that integrates proven CO 2 capture technology and transport from nearby ethanol sources. Building on lessons learned from the DOE-NETL Regional Carbon Sequestration Partnerships (RCSPs), the Project Team has identified a clear strategy to meet DOE’s 2025 objective of commercial carbon capture and storage (CCS) implementation by developing a CO 2 market and infrastructure that relies on multiple ethanol-based CO 2 sources in the short term and the incorporation of multiple coal-fired power plant CO 2 sources when commercial capture is economically viable. The team also leveraged the updated 45Q tax credit to develop capture and transport infrastructure. Commercial-scale CCUS is feasible at two candidate storage sites studied, the Madrid, Nebraska Site and the Patterson Site in Kearny County, Kansas. The Sleepy Hollow Field in Nebraska was found to be an attractive candidate for stacked storage with CO 2 -EOR (Battelle 2020e). Outreach efforts facilitated engagement from industry, government, and research sectors (Battelle and GPI, 2020) and an outreach plan for future phases of the project was developed to address issues that are of concern in the IMSCS-HUB project area (Battelle, 2020f). All components of a CCUS project were determined to be feasible in the IMSCS-HUB region and Risk Mitigation Plan was developed and includes strategies to mitigate risks associated with each project component (Battelle, 2020j). A roadmap was developed to obtain the required UIC permits for an integrated CCUS project (Battelle, 2020k). The regional storage resource characterization demonstrated significant opportunity for commercial-scale projects in the IMSCS-HUB storage corridor with 577.4 Mt of stacked CO 2 storage capacity and the potential to produce 181.9 MMbbls of oil via EOR across 17 individual storage areas (Battelle and ARI, 2020). The pipeline assessment study found viable pipeline routes that connected 45Q-eligible ethanol plants, coal fired power plants, and other sources in the IMSCS-HUB corridor. The comprehensive results of subsurface characterization, modeling efforts, outreach assessment, and regulatory analysis from were integrated to develop a Detailed Commercial Development Plan for the IMSCS-HUB (Battelle, 2020n). Commercialization efforts will involve obtaining Class VI UIC permits, establishing and finalizing the pipeline route, and evaluating capture projects at participating CO 2 sources. Phases I and II of the IMSCS-HUB CarbonSAFE provide a strong foundation for safely, efficiently, and cost-effectively characterizing and permitting commercial-scale project sites in the region. The plan for implementation of commercial-scale CCUS projects in the IMSCS-HUB is aligned with the objectives of CarbonSAFE Phase III: Site Characterization and CO 2 Capture Assessment.

20 FOSSIL-FUELED POWER PLANTS↗

DOE OSTI2020

Enhanced Recovery Opportunities in the Appalachian Basin

The Midwest Regional Carbon Sequestration Partnership (MRCSP) has incorporated the work of geologic research teams (Geoteams) in its regional characterization, project planning and carbon dioxide (CO2) injection implementation work since the partnership was established by the U.S. Department of Energy (DOE) in 2003. Over this 16-year period, the cohort of Geoteams has grown from five to ten states and has contributed to the characterization of geologic sequestration opportunities, refinement of reservoir and seal data, and supported injection efforts through both predictive and post-injection assessments. The Appalachian Basin Geoteam consists of geologists from the state geological surveys of Kentucky, Maryland, New York, Ohio, Pennsylvania, and West Virginia. Pennsylvania and West Virginia led the research related to enhanced recovery opportunities in oil and gas fields, while Kentucky led the work associated with enhanced gas recovery (EGR) opportunities in organic-rich shales. The Appalachian Basin Geoteam evaluated reservoirs amenable to CO2-EOR and EGR using a combination of data sources and technical approaches. The Geoteam characterized the subsurface geology of the area in stepwise fashion, starting with existing geologic maps and fields/pools data generated as part of previous MRCSP regional characterization research. With this data, the Geoteam correlated stratigraphy and generated cross sections to delineate the extent, depths and thicknesses of those formations that may serve as reservoirs for either miscible or immiscible enhanced recovery projects. In addition, the team prepared structure and isopach maps for prospective formations, as well as assessments of gross and net porosity of these units. Once prospective localities were identified, the Geoteam selected a short list of oil fields in each of the three states for assessment for case study preparation.

01 COAL, LIGNITE, AND PEAT↗

DOE OSTI2020

Characterization of Carbon Sequestration Targets of the Mid-Atlantic Coastal Plain and Adjacent Offshore Region

Lower to mid-Cretaceous age rock formations were identified on the onshore Mid-Atlantic U.S. Coastal Plain and offshore northern Baltimore Canyon Trough (BCT) that show great potential as reservoirs for carbon sequestration. These targets are constrained using a sequence stratigraphic approach by integration of multi-channel seismic, geophysical well-log, core, and biostratigraphic datasets. In the onshore coastal plain of New Jersey, Delaware, and Maryland, the Lower Cretaceous Waste Gate Formation and mid-Cretaceous Potomac Formation/Group were divided into three major sequences (Waste Gate-Potomac Unit I, Potomac Unit II, and Potomac Unit III). The analysis concluded that Waste Gate-Potomac Unit I sequence is most suitable for carbon storage, as it has thick, correlatable sands in New Jersey and Maryland that are well confined in New Jersey, and could store potentially large volumes of CO2 (~ 8-34 Gt). In the offshore, we evaluate the mid-Cretaceous Logan Canyon Formation which we divide into three sequences (LC3, LC2, and LC1). All three sequences show potential for large volumes of CO2 storage (~5.9 Gt on the Great Stone Dome (GSD); preliminary volume estimates in the MRCSP ATLAS are currently being updated by MAOCSRAP). The Logan Canyon Sands are an excellent target for carbon storage in the offshore Baltimore Canyon Trough; they are thick, correlatable sands with high permeabilities and porosities, and are confined by the thick Dawson Canyon Shale. Sands are particularly thick, porous, and very permeable in wells on the GSD, which provides a great structural trap, and as such is a world-class target for carbon sequestration.

01 COAL, LIGNITE, AND PEAT↗

DOE OSTI2020

Life Cycle Analysis of Greenhouse Gas Emissions for the Niagaran Reef Complex CO 2 -EOR Operations

The Midwest Regional Carbon Sequestration Partnership (MRCSP) was founded in 2003 as part of the U.S. Department of Energy’s (DOE’s) Regional Carbon Sequestration Partnership initiative. Since its founding, MRCSP has made significant strides toward making CCUS a viable option for states in the region. The public/private consortium, funded through the DOE Regional Carbon Sequestration Initiative, brings together nearly 40 industry partners and 10 states. Battelle, as the project lead, oversees research, development and operations and coordinates activities among the partners. The incremental, phased approach has built a valuable knowledge base for the industry and paved the way for commercial-scale adoption of CCUS technologies. From 2008 to 2020, MRCSP Phase III focused on the development of large-scale injection projects. This report is part of a series of reports prepared under the Midwestern Regional Carbon Sequestration Partnership (MRCSP) Phase III (Development Phase). These reports summarize and detail the findings of the work conducted under the Phase III project. A greenhouse gas emissions life cycle analysis (LCA) was completed for 22 years of carbon dioxide-enhanced oil recovery (CO 2 -EOR) operations at the Niagaran reef complex in the northern Michigan Basin based on research by the MRCSP. The objective of the greenhouse gas LCA was to account for the total greenhouse gas emissions generated through the CO 2 -EOR process. Methane produced from the 300 to 500 meter-deep Antrim shale has CO 2 content ranging from 5 percent to 30 percent. Therefore, the produced gas stream is gathered outside of Gaylord, Michigan, at the Chester 10 central gas processing plant, and run through an amine-based CO 2 separation process to remove the CO 2 so the methane can be sold to the market. The CO 2 is periodically dehydrated, compressed, and transported via pipeline for CO 2 -EOR in nearby 5,000- to 6,500-foot (1500-2000 m) deep carbonate Niagaran reefs. The produced mixture of oil, water, and CO 2 is separated at the Dover 36 oil processing facility. The processed CO 2 is recycled to the reefs for CO 2 -EOR in a closed loop system. During this process, a portion of the CO2 remains permanently stored in the reefs.

01 COAL, LIGNITE, AND PEAT↗

DOE OSTI2021

Numerical Simulations of Geologic Storage Reservoir Management to Support Risk Mitigation Evaluation

This report provides a detailed description of a set of numerical simulations that represent reservoir behavior over time in response to different operational decision scenarios for detection of potential leakage and reduction or avoidance of leakage impact at a hypothetical geological carbon storage (GCS) site. These simulations serve as the basis for a series of GCS leakage risk forecasts that are to be developed using the National Risk Assessment Partnership’s Open-Source Integrated Assessment Model (NRAP-Open-IAM), and a demonstration of a simple decision support workflow for evaluation of mitigation strategies based on results of those system model forecasts. This risk assessment and decision support study is forthcoming. Four injection scenarios were considered: a constant rate carbon dioxide (CO 2 ) injection case (base case), a case with CO 2 injection rate adjustment, a case with early termination of injection operations, and a case with brine extraction. CO 2 injection operations were controlled to ensure that the pressure transient remains below the defined manageable reservoir fracture pressure, with consideration shown to hypothetical locations within the modeled spatial domain where the overburden was weaker and lower transient pressure increases were allowable. Additionally, a brine extraction alternative was considered as a reservoir management and risk mitigation option to reduce reservoir pressure, steer the plume away from any hypothetical geohazard such as fault as needed, and enhance storage capacity. Such operational actions contribute to risk management overtime. This study explores the potential utility of reservoir management for risk reduction at GCS sites. This study shows that the injection design may modify the time to CO 2 breakthrough at a legacy well; in particular, these results show that brine extraction can add value for mitigating risk both by delaying leakage and reducing pressure build-up. For the scenario considered, both pressure plots and pressure distributions demonstrate that pressure build-up was decreased by 3% with brine extraction. Additionally, extraction of brine afforded enhancement of CO 2 storage capacity by 5% compared to the base case. These findings suggest that brine extraction has substantial potential to steer the risk-related reservoir effects away from known geohazards (e.g., faults and legacy wells) by conducting pressure transient effects and CO 2 plume movement toward the production well. Injection rate adjustment scenarios considered in this study show potential value for managing both reservoir pressure transients and CO 2 plume behavior. Operational actions for reducing injection and/or early termination of injection (as compared to the base case), however, require careful design; tailoring both the extent and timing of injection rate adjustment over the injection and post-injection operational period must be thoroughly planned to balance maximizing storage and minimizing subsurface environmental risk. The study also gives preliminary consideration to the effectiveness that monitoring strategy may play in providing useful information to inform reservoir management decisions for risk reduction. Two types of monitoring were considered: 1) pressure build-up or pressure transient; and 2) potential leakage detection from a CO 2 mass or plume. Four hypothetical legacy wells, two plugged and two abandoned, were placed in the model domain. Monitoring along these wells was measured over time in individual stacked reservoir formations and shale formations to support risk mitigation decisions, especially operational decisions that assisted in risk reduction. These simulations will serve as the basis for a series of GCS leakage risk forecasts that are to be developed using NRAP’s Open-IAM, and demonstration of a simple decision support workflow for comparative assessment of mitigation alternatives based on results of those system model forecasts. This risk assessment and decision support study is forthcoming.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Predictive Data-driven Platform for Subsurface Energy Production

Subsurface energy activities such as unconventional resource recovery, enhanced geothermal energy systems, and geologic carbon storage require fast and reliable methods to account for complex, multiphysical processes in heterogeneous fractured and porous media. Although reservoir simulation is considered the industry standard for simulating these subsurface systems with injection and/or extraction operations, reservoir simulation requires spatio-temporal “Big Data” into the simulation model, which is typically a major challenge during model development and computational phase. In this work, we developed and applied various deep neural network-based approaches to (1) process multiscale image segmentation, (2) generate ensemble members of drainage networks, flow channels, and porous media using deep convolutional generative adversarial network, (3) construct multiple hybrid neural networks such as convolutional LSTM and convolutional neural network-LSTM to develop fast and accurate reduced order models for shale gas extraction, and (4) physics-informed neural network and deep Q-learning for flow and energy production. We hypothesized that physicsbased machine learning/deep learning can overcome the shortcomings of traditional machine learning methods where data-driven models have faltered beyond the data and physical conditions used for training and validation. We improved and developed novel approaches to demonstrate that physics-based ML can allow us to incorporate physical constraints (e.g., scientific domain knowledge) into ML framework. Outcomes of this project will be readily applicable for many energy and national security problems that are particularly defined by multiscale features and network systems.

58 GEOSCIENCES↗

DOE OSTI2021

Sensitivity Analysis Comparisons on Geologic Case Studies: An International Collaboration

Over the past four years, an informal working group has developed to investigate existing sensitivity analysis methods, examine new methods, and identify best practices. The focus is on the use of sensitivity analysis in case studies involving geologic disposal of spent nuclear fuel or nuclear waste. To examine ideas and have applicable test cases for comparison purposes, we have developed multiple case studies. Four of these case studies are presented in this report: the GRS clay case, the SNL shale case, the Dessel case, and the IBRAE groundwater case. We present the different sensitivity analysis methods investigated by various groups, the results obtained by different groups and different implementations, and summarize our findings.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2020

SECARB 2020 Semi-Annual Field Review Reports - Anthropogenic Test

The Southern States Energy Board (SSEB) managed the overall Southeast Regional Carbon Sequestration Partnership (SECARB) Phase III project and the Electric Power Research Institute (EPRI) managed all activities associated with the Anthropogenic Test site. Advanced Resources International, Inc. (ARI) assisted EPRI with the management of site activities. EPRI and ARI followed reporting procedures that included monthly and quarterly technical progress reports, as well as periodic reporting on key field activities. Subsequent sections of this report catalog the field activities and are organized in a semi-annual chronology. The SECARB Anthropogenic Test was the largest demonstration of a fully integrated, pulverized coal-fueled carbon capture and storage (CCS) project in the United States as of 2012 and supports a commercial prototype of CO 2 capture; transportation; subsurface storage; and monitoring, verification, and accounting (MVA); and assessment. The demonstration-scale, post-combustion CO 2 capture facility at Alabama Power Company’s Plant Barry diverted flue gas (25MW equivalent) from its Unit #5 coal burning facility and captured the CO 2 using Mitsubishi Heavy Industries (MHI) KM-CDRTM advanced amine technology. The captured CO2 was compressed at Plant Barry and transported by pipeline to the injection location southeast of Citronelle, Alabama. The Citronelle Project’s geologic storage and MVA sites were located on the flanks of the Citronelle Dome, approximately three miles southeast of the city of Citronelle. The injection zone, the Paluxy Formation, a saline formation that occurs at approximately 9,400 feet and overlies the oil production horizon of the Citronelle oilfield, presents a favorable injection reservoir in terms of areal extent and petrophysical characteristics. The confining zone, the basal shale of the overlying Washita-Fredericksburg Formation, is persistent throughout the Citronelle area and possesses the appropriate criteria to act as an effective CO 2 seal.

01 COAL, LIGNITE, AND PEAT↗

DOE OSTI2021

An Integrated Multiscale Modeling Framework for Unconventional Stimulation and Production (Final Report)

The production of oil and gas from unconventional reservoirs largely depends upon two main features operating at different scales: (1) the establishment of a reservoir scale stimulated fracture network that effectively communicates with the rock volume, enhancing permeability and transport to the wellbore and (2) the coupled multi-phase flow, chemical and mechanical processes affecting the migration of hydrocarbons from the low permeability country rock adjacent to the stimulated fracture network. To date, there has been no simulation framework that allows seamless and integrated prediction of these features across spatial scales extending from the pore structure of the reservoir rock to the volume of the reservoir. In addition, there has been a lack of suitable field measurements to test such models, as stimulation and production data are often proprietary and not freely available to national laboratories and academic institutions. New multi-scale simulation capabilities are needed that are validated against suitable field-based research experiments on hydraulic fracturing and shale production.

02 PETROLEUM↗

DOE OSTI2021

3D orthorhombic earth model effects on seismic source characterization

Most earth materials are anisotropic with regard to seismic wave-speeds, especially materials such as shales, or where oriented fractures are present. However, the base assumption for many numerical simulations is to treat earth materials as isotropic media. This is done for simplicity, the apparent weakness of anisotropy in the far field, and the lack of well-characterized anisotropic material properties for input into numerical simulations. One approach for addressing the higher complexity of actual geologic regions is to model the material as an orthorhombic medium. We have developed an explicit time-domain, finite-difference (FD) algorithm for simulating three-dimensional (3D) elastic wave propagation in a heterogeneous orthorhombic medium. The objective of this research is to investigate the errors and biases that result from modeling a non-isotropic medium as an isotropic medium. This is done by computing “observed data” by using synthetic, anisotropic simulations with the assumption of an orthorhombic, anisotropic earth model. Green’s functions for an assumed isotropic earth model are computed and then used an inversion designed to estimate moment tensors with the “observed” data. One specific area of interest is how shear waves, which are introduced in an anisotropic model even for an isotropic explosion, affect the characterization of seismic sources when isotropic earth assumptions are made. This work is done in support of the modeling component of the Source Physics Experiment (SPE), a series of underground chemical explosions at the Nevada National Security Site (NNSS).

58 GEOSCIENCES↗

DOE OSTI2022

CO 2 Storage prospeCtive Resource Estimation Excel aNalysis (CO 2 -SCREEN) User’s Manual: Python_V4.1

This user’s manual guides the use of the National Energy Technology Laboratory’s (NETL) CO 2 Storage prospeCtive Resource Estimation Excel aNalysis (CO 2 -SCREEN) tool, which was developed to aid users in screening geologic formations for prospective CO 2 storage resources. This manual is specific to the CO 2 -SCREEN 4.1 version which is based in Python. The 4.1 version of CO 2 -SCREEN adds in newly updated storage efficiency factors for saline formations. CO 2 -SCREEN applies U.S. Department of Energy (DOE) methods and equations for estimating prospective CO 2 storage resources for saline formations, shale formations, and residual oil zones (ROZ). CO 2 -SCREEN was developed to be substantive and user-friendly and provide a consistent method for calculating prospective CO 2 storage resources. CO 2 -SCREEN uses a Java- based graphical user interface (GUI) for data inputs and uses Python to calculate prospective CO 2 storage resources.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

Abstract for Umbrella CRADA between NETL and Susteon, Inc. (AGMT-0983)

NETL and Susteon will develop new technologies involving catalysts, sorbents, and membrane materials. These materials will be incorporated into chemical processes, scaled up, and evaluated for commercialization potential. Areas of interest include technologies for shale and natural gas processing and utilization; hydrogen production and processing; coal and syngas processing; and CO 2 capture and utilization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Cladding Degradation Model

This report begins with an evaluation of cladding degradation mechanisms deemed important to assessing barrier capability. Unlike similar efforts done in the past, this evaluation accounts for the hypothetical conditions associated with direct dual-purpose canister (DPC) disposal, including conditions resulting from a postulated, in-package, steady-state criticality event. A total of 16 cladding degradation mechanisms are examined assuming direct disposal of DPCs in two different hypothetical repositories: a saturated repository in shale and an unsaturated repository in alluvium.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2021

Integrating Machine Learning into a Methodology for Early Detection of Wellbore Failure [Slides]

Approximately 93% of US total energy supply is dependent on wellbores in some form. The industry will drill more wells in next ten years than in the last 100 years (King, 2014). Global well population is around 1.8 million of which approximately 35% has some signs of leakage (i.e. sustained casing pressure). Around 5% of offshore oil and gas wells “fail” early, more with age and most with maturity. 8.9% of “shale gas” wells in the Marcellus play have experienced failure (120 out of 1,346 wells drilled in 2012) (Ingraffea et al., 2014). Current methods for identifying wells that are at highest priority for increased monitoring and/or at highest risk for failure consists of “hand” analysis of multi-arm caliper (MAC) well logging data and geomechanical models. Machine learning (ML) methods are of interest to explore feasibility for increasing analysis efficiency and/or enhanced detection of precursors to failure (e.g. deformations). MAC datasets used to train ML algorithms and preliminary tests were run for “predicting” casing collar locations and performed above 90% in classification and identifying of casing collar locations.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Integrating Machine Learning into a Methodology for Early Detection of Wellbore Failure [Slides]

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

Recent Changes to U.S. Coal Plant Operations and Current Compensation Practices

Over the last decade, the U.S. electric power sector has gone through one of the most dramatic changes in its existence. The combination of low natural gas prices as a result of the shale gas revolution and significant reduction in construction and operating costs for renewable resources, in part due to federal tax credits such as the production tax credit and investment tax credit mainly benefitting wind and solar, respectively, has resulted in a significant shift away from coal-fired generation, and instead towards natural gas and renewable generation. Furthermore, the operating profile of existing coal-fired electric generating units has changed significantly. As new natural gas combined cycle plants have become increasingly more efficient and cheaper to operate than older existing coal-fired power plants, coal units continue to lose baseload generation share and more frequently operate as load-following, or cycling, resources. These trends are of particular importance to state public utility commissions. Functioning as economic regulators, commissions oversee investments in a reliable, efficient system while balancing emissions goals, customer demands, and other policy objectives. Changes to coal plant operations as a result of increased competition from other fuel sources may have a bearing on system reliability and economics, and therefore constitute an important area for commissions to monitor.

01 COAL, LIGNITE, AND PEAT↗

DOE OSTI2021

Regulators’ Energy Transition Primer: Economic Impacts of the Energy Transition on Energy Communities, Environmental Justice Considerations, and Implications on Clean Energy Jobs

Applications of new technology, such as horizontal drilling and hydraulic fracturing, enabled the United States to significantly increase its production of oil and natural gas during the last decade—the “Shale Gas Revolution.” As natural gas began to dominate the market with abundant supply and low prices, coal production and consumption have declined. Concurrently, the competitiveness of renewable energy and energy storage has climbed sharply, and analysts expect to see continued reductions in fossil fuel use in the coming decades. Many of these changes have been driven by market forces (i.e., low-cost natural gas and renewables), but current and future policy decisions aimed at tackling climate change concerns and reducing greenhouse gas emissions will also shape the future of the energy sector. This transition to low-carbon fuels has created both opportunities for clean energy technologies and challenges for communities traditionally dependent on fossil fuel-related industries. The power sector’s ongoing shift away from coal has left many coal miners and coal-fired power plant employees unemployed and often unprepared for jobs in other industries, including growing clean energy fields. This primer focuses on the declining coal industry, impacts on communities and workers, opportunities to transition workers who have lost their jobs to clean energy and other related sectors (including hydrogen-oriented jobs), recruitment and training strategies, and available programs and actions to make the shift to a low-carbon economy in a fair, just, and equitable manner by engaging the resources of federal and state governments, as well as the private sector.

01 COAL, LIGNITE, AND PEAT↗

DOE OSTI2022

Enabling Predictive Scale-Bridging Simulations through Active Learning (Institutional Computing Annual Report (Project w21_alscalebridging)) [Slides]

The goal of this project was to develop, demonstrate, and provide a new capability to achieve greater physical fidelity in large-scale simulations, rather than the usual brute-force increases in the number of mesh elements or particles. Transport in nanoporous media, critical to hydrocarbon extraction from tight shale formations, is affected by molecular-level interactions. Several coarse-scale Lattice Boltzmann model (LBM) parameters cannot be directly computed, so instead we calibrate them to molecular dynamics (MD) simulations, by building emulators that mimic MD and LBM behavior and then training an upscaler. The resulting machine learning (ML)-based scale-bridging framework is up to 7 orders of magnitude faster than direct MD.

74 ATOMIC AND MOLECULAR PHYSICS↗