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At least 145 records · Page 8

Materials Characterization, Prediction and Control Project: Summary Report on Data Analytics Framework

This report summarizes the activities performed under the data analytics Vertex in the Materials Characterization, Prediction and Control Project funded under laboratory directed research and development at Pacific Northwest National Laboratory. The data analytics Vertex developed models for associating global or local process parameters, microstructural features, and performance properties of friction-stir-processed 316L stainless steel plates. Statistical, machine learning, and deep learning models, as well as generative artificial intelligence approaches, were used to develop the associations between the process-structure-property data streams. These associations formed the basis for predicting global properties of parts manufactured under different process envelopes, providing a basis for predicting performance using data driven as well as physics-informed and physics-constrained approaches. Additionally, the associations were used to predict local process parameters and microstructural features of the product, predictive relationships that have the potential to form the basis of a control framework that could eventually modulate a friction-stir process to maintain product quality.

316L stainless steel↗

Metagenomic Insights Into the Microbial Iron Cycle of Subseafloor Habitats

Microbial iron cycling influences the flux of major nutrients in the environment (e.g., through the adsorptive capacity of iron oxides) and includes biotically induced iron oxidation and reduction processes. The ecological extent of microbial iron cycling is not well understood, even with increased sequencing efforts, in part due to limitations in gene annotation pipelines and limitations in experimental studies linking phenotype to genotype. This is particularly true for the marine subseafloor, which remains undersampled, but represents the largest contiguous habitat on Earth. To address this limitation, we used FeGenie, a database and bioinformatics tool that identifies microbial iron cycling genes and enables the development of testable hypotheses on the biogeochemical cycling of iron. Herein, we survey the microbial iron cycle in diverse subseafloor habitats, including sediment-buried crustal aquifers, as well as surficial and deep sediments. We inferred the genetic potential for iron redox cycling in 32 of the 46 metagenomes included in our analysis, demonstrating the prevalence of these activities across underexplored subseafloor ecosystems. We show that while some processes (e.g., iron uptake and storage, siderophore transport potential, and iron gene regulation) are near-universal, others (e.g., iron reduction/oxidation, siderophore synthesis, and magnetosome formation) are dependent on local redox and nutrient status. Additionally, we detected niche-specific differences in strategies used for dissimilatory iron reduction, suggesting that geochemical constraints likely play an important role in dictating the dominant mechanisms for iron cycling. Overall, our survey advances the known distribution, magnitude, and potential ecological impact of microbe-mediated iron cycling and utilization in sub-benthic ecosystems.

59 BASIC BIOLOGICAL SCIENCES↗

Evolution of the Thermodynamic Properties of Clusters of Galaxies out to Redshift of 1.8

The thermodynamic properties of the hot plasma in galaxy clusters retains information on the processes leading to the formation and evolution of the gas in their deep, dark matter potential wells. These processes are dictated not only by gravity but also by gas physics, e.g. AGN feedback and turbulence. Here, we study the thermodynamic properties, e.g. density, temperature, pressure, and entropy, of the most massive and the most distant (z > 1.2) SPT-selected clusters, and compare them with those of the nearby clusters (z < 0.1) to constrain their evolution as a function of time and radius. We find that thermodynamic properties in the outskirts of high redshift clusters are remarkably similar to the low redshift clusters, and their evolution follows the prediction of the self-similar model. Their intrinsic scatter is larger, indicating that the physical properties that lead to the formation and virialization of cluster outskirts show evolving variance. On the other hand, thermodynamic properties in the cluster cores deviates significantly from self-similarity indicating that the processes that regulate the core are already in place in these very high redshift clusters. This result is supported by the unevolving physical scatter of all thermodynamic quantities in cluster cores.

79 ASTRONOMY AND ASTROPHYSICS↗

Evolution of the Thermodynamic Properties of Clusters of Galaxies out to Redshift of 1.8

The thermodynamic properties of the hot plasma in galaxy clusters retains information on the processes leading to the formation and evolution of the gas in their deep, dark matter potential wells. These processes are dictated not only by gravity but also by gas physics, e.g. AGN feedback and turbulence. In this work, we study the thermodynamic properties, e.g. density, temperature, pressure, and entropy, of the most massive and the most distant ($z > 1.2$) SPT-selected clusters, and compare them with those of the nearby clusters ($z<0.1$) to constrain their evolution as a function of time and radius. We find that thermodynamic properties in the outskirts of high redshift clusters are remarkably similar to the low redshift clusters, and their evolution follows the prediction of the self-similar model. Their intrinsic scatter is larger, indicating that the physical properties that lead to the formation and virialization of cluster outskirts show evolving variance. On the other hand, thermodynamic properties in the cluster cores deviates significantly from self-similarity indicating that the processes that regulate the core are already in place in these very high redshift clusters. This result is supported by the unevolving physical scatter of all thermodynamic quantities in cluster cores.

79 ASTRONOMY AND ASTROPHYSICS↗

Proposed Potential Mitigation of Wastewater Disposal Through Treated Produced Water in Bakken Formation

The recent global expansion in the development of unconventional oil and gas assets has also resulted in a tremendous increase in the number of extended horizontal drilling and hydraulic fracturing projects in the Bakken. The United States is presently the largest global crude oil producer, and the Bakken Formation in North Dakota is one of the major contributors to this achievement. However, the wastewater produced from these increased oilfield activities are highly saline (∼170,000 to 350,000 ppm TDS) and no technology currently available can satisfactorily treat it. As a result, more than 90% of wastewater in the Bakken is disposed of by deep injection into disposal wells. However, there are growing environmental and operational concerns about the sustainability and impacts of this approach. Research has shown that cumulative wastewater injection in some areas could increase the chances of earthquakes in those areas. However, if this produced water is efficiently treated, it could be reused in hydraulic fracturing operations or to support coal mining and irrigation activities. All these applications would reduce the need for wastewater injection and reduce the demand for fresh water used in hydraulic fracturing operations across North Dakota. For this purpose, we propose an enhanced supercritical technology we call Supercritical Water Extraction – Enhance Targeted Recovery to handle the issue of high TDS of flowback and produced water in the Bakken.

04 OIL SHALES AND TAR SANDS↗

Toward Drilling the Perfect Geothermal Well: An International Research Coordination Network for Geothermal Drilling Optimization Supported by Deep Machine Learning and Cloud Based Data Aggregation

The EDGE project, supported by the U.S. Department of Energy Geothermal Technologies Office under award DE-EE0008793, established a data-driven framework for improving the efficiency, cost-effectiveness, and reliability of geothermal well drilling. The project focused on developing scalable data infrastructure, advanced machine learning and probabilistic models, and integrated analytics tools to support continuous drilling optimization. A central objective was to reduce geothermal drilling costs by up to seventy percent while minimizing the risk of well failure through predictive diagnostics and adaptive planning. Over the project period, a comprehensive data repository was designed and deployed, incorporating records from over one hundred geothermal wells across varied geological settings. This repository supported both structured and unstructured data and adhered to FAIR data principles, enabling provenance tracking, quality control, and standardized metadata. The project introduced automated ingestion pipelines and a cloud-hosted platform that facilitated access to raw, processed, and derived datasets. This infrastructure served as the foundation for model development and analysis. Machine learning workflows were developed to predict key drilling metrics including rate of penetration, non-productive time, and total drilling costs. Self-organizing maps and dimensionality reduction methods were used to uncover operational patterns and outliers, while supervised learning algorithms such as random forests and deep neural networks were applied to forecast performance outcomes. The models were validated on heterogeneous datasets from both U.S. and Icelandic fields, demonstrating variable but significant predictive accuracy. The results indicated that finer temporal resolution, inclusion of lithological data, and consistency in operational annotations could substantially improve model performance. The project also implemented process mining techniques to reconstruct state-transition models from drilling event logs. These models enabled the identification of deviations from optimal workflows and provided insights into recurring failure modes. Analysis of non-productive time highlighted the impact of equipment failures, geological challenges, and human factors, offering opportunities for targeted mitigation strategies. The EDGE Dashboard was developed as a web-based expert system integrating data visualization, model outputs, and user-driven queries. It provided an accessible interface for operators to explore historical data, evaluate predicted outcomes, and compare drilling scenarios. Initial feedback from project partners suggested that the dashboard could serve as a foundation for more advanced advisory and optimization tools. Overall, the EDGE project demonstrated the feasibility and value of applying modern data science techniques to geothermal drilling. It delivered a set of interoperable tools and models that can support more efficient, lower-risk well development. The findings point toward a viable path for transitioning from advisory analytics to semi-autonomous drilling systems, contingent on continued collaboration, expanded datasets, and field validation. The project results have immediate relevance for drilling operations, data management practices, and future geothermal R&D efforts aimed at achieving reliable, cost-competitive geothermal energy at scale.

15 GEOTHERMAL ENERGY↗

Leveraging operational information from wastewater injection wells to evaluate CO 2 injection performance for carbon storage applications in the Appalachian Basin

Abstract Geologic parameters, geophysical logging, injection testing, and operational metrics from wastewater injection wells were integrated to develop a preliminary design of a carbon storage facility in the Appalachian Basin. A scattered group of 10–20 commercial wastewater injection wells dispose off produced water from oil and gas wells in the region, utilizing a sequence of stacked deep saline formations for injection zones. These wastewater injection wells provide practical benchmarks for understanding the feasibility of carbon dioxide (CO 2 ) storage. Geologic models were developed based on characterization data from the wastewater injection wells. Reservoir simulations were calibrated according to injection testing and operational data from the wastewater injection wells. Long‐term operational data on injection flow rates and pressures measured in the wastewater injection wells were especially useful to evaluate the performance of carbon storage applications. The simulations were used to estimate injection pressures, radius of CO 2 saturation, and pressure response for industrial scale CO 2 storage applications. Results were also used to provide a design basis in terms of number of injection wells, well spacing, area of review, injection system components, monitoring plan, and CO 2 pipeline distribution system. The analysis demonstrates that there is sufficient injectivity in the deep saline formations in the west‐central Appalachian Basin to store commercial volumes of anthropogenic CO 2 . The geologic system appears suitable for supporting CO 2 injection rates of 0.5–1.0 million metric tons per year at injection pressures below formation fracture pressure in a single well. The long‐term operational data of wastewater injection wells within the study area suggested a lower permeability‐thickness values than indicated by initial reservoir tests. A workflow for developing realistic permeability values for input into reservoir simulations is presented. © 2020 Society of Chemical Industry and John Wiley & Sons, Ltd.

Valluri, Manoj↗

Enabling site-specific well leakage risk estimation during geologic carbon sequestration using a modular deep-learning-based wellbore leakage model

Geologic carbon sequestration (GCS) is a promising technology for mitigating net carbon emissions and growing climate concern by storing CO 2 in reservoirs. Oil and gas brownfields are an attractive option for CO 2 storage, but these sites have many historical wellbores from petroleum production and can be a potential leakage pathway for CO 2 or formation brine. Therefore, risk management of GCS operations requires an assessment of potential well leakage. Due to the high uncertainty of the system, stochastic approaches are ideal for quantifying the range of risk behaviors, but they must be computationally efficient in the face of complex physics. Here, we develop a new physics-centric deep learning wellbore model to predict the leakage of CO 2 and brine through leaky wellbores. Multi-physics numerical simulations were used to generate data sets, and physics-informed features were introduced. Neural networks were optimized with an automated searching algorithm. Feature analysis quantifies the impact of each feature on model prediction and confirms the role of physics-inspired parameters. The model shows high predictive performance across a wide range of geologic and injection conditions and well attributes. In conclusion, a case study illustrates how the model is applied to assess well leakage in GCS operations.

58 GEOSCIENCES↗

Real-time well integrity monitoring in underground gas storage wells using distributed temperature and strain sensing: a field demonstration

Here, this article presents the first successful field demonstration of a combined distributed temperature and strain sensing (DTSS) system installed directly on newly replaced tubing in a 5400-ft-deep operational underground gas storage well. The DTSS system uses a single optical fiber to monitor temperature and strain in real-time, providing a cost-effective solution for long-term well integrity assessment. In this study, the strain–stress correlation of the tubing—representative of material behavior analysis—is investigated as a potential method for monitoring tubing integrity throughout its lifetime. Moreover, the DTSS system’s capability to support both continuous and discrete monitoring is evaluated by comparing future data with historical records, enabling the early detection of issues such as material fatigue, corrosion, or deformation. Overall, the work examines the effectiveness and scalability of the DTSS system for real-time monitoring of well operations and integrity in a newly replaced well.

Distributed Strain Sensing↗

Intrinsic and complex defect engineering of quasi-one-dimensional ribbons Sb 2 S 3 for photovoltaics performance

Sb 2 S 3 has attracted great attention recently as a prospective solar cell absorber material. In this work, intrinsic defects, dopants, and their complexes in Sb 2 S 3 are systematically investigated by using hybrid functional theory. V Sb and V S are dominant native defects and pin the Fermi level near the midgap, which is consistent with the high resistivity observed experimentally. Both V Sb and V S introduce deep levels inside the band gap, which can trap free carriers. Our calculated deep transition levels of V Sb and Sb S are consistent well with the results of the deep-level transient spectroscopy measurement. We further study dopants (including Cu, Ti, Zn, Br, and Cl) in Sb 2 S 3 and find that Zn and Br/Cl are shallow acceptors and donors, respectively, which may be used to control the carrier and trap densities in Sb 2 S 3 . In addition, the defect complexes, i.e., Cu(Zn) Sb +V S and Cl(Br) S +V Sb are also investigated. The interaction between the donor and acceptor defects makes the defect levels of complexes shallower and less detrimental to carrier transport.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

A Deep Learning Based Framework to Identify Undocumented Orphaned Oil and Gas Wells from Historical Maps: A Case Study for California and Oklahoma

Undocumented Orphaned Wells (UOWs) are wells without an operator that have limited or no documentation with regulatory authorities. An estimated 310,000 to 800,000 UOWs exist in the United States (US), whose locations are largely unknown. These wells can potentially leak methane and other volatile organic compounds to the atmosphere, and contaminate groundwater. In this study, we developed a novel framework utilizing a state-of-the-art computer vision neural network model to identify the precise locations of potential UOWs. The U-Net model is trained to detect oil and gas well symbols in georeferenced historical topographic maps, and potential UOWs are identified as symbols that are further than 100 m from any documented well. A custom tool was developed to rapidly validate the potential UOW locations. We applied this framework to four counties in California and Oklahoma, leading to the discovery of 1301 potential UOWs across >40,000 km 2 . We confirmed the presence of 29 UOWs from satellite images and 15 UOWs from magnetic surveys in the field with a spatial accuracy on the order of 10 m. This framework can be scaled to identify potential UOWs across the US since the historical maps are available for the entire nation.

54 ENVIRONMENTAL SCIENCES↗

North Dakota Integrated Carbon Storage Complex Feasibility Study. Final report

In spring 2017, the Energy & Environmental Research Center (EERC) initiated an effort to determine the feasibility of developing a commercial-scale CO 2 geologic storage complex able to store 50+ million tonnes (Mt) of CO 2 in central North Dakota safely, permanently, and economically. The objective was to fulfill the goals of the U.S. Department of Energy (DOE) Carbon Storage Assurance Facility Enterprise (CarbonSAFE) Initiative and address technical and nontechnical challenges specific to commercial-scale deployment of a CO2 storage project. The findings clearly show that the concept of capturing CO 2 from a lignite-fired electrical generation facility in central North Dakota and safely and permanently storing the CO 2 in the deep subsurface is indeed technically, economically, and socially feasible. This project evaluated two study areas and their respective geologic storage complexes located adjacent to separate coal-fired facilities in North Dakota: the Basin Electric Power Cooperative (BEPC)-owned Great Plains Synfuels Plant (GPSP) and the Minnkota Power Cooperative (Minnkota)-owned Milton R. Young Station (MRYS). These locations, one with CO 2 capture in place and an existing CO 2 pipeline, are bolstered by progressive North Dakota pore space ownership and long-term liability laws. These elements and a motivated team created an ideal synergistic scenario for ensuring success of the CarbonSAFE Initiative and promoting North Dakota’s statewide vision for carbon management. The project included drilling two new geologic characterization wells, integrating an existing 3-D seismic survey, creating a geologic model subsequently used for injection simulation, a risk assessment, public outreach, and generating a site development plan based on results. In addition, the performance of select National Risk Assessment Partnership tools was evaluated. The geologic characterization wells were drilled ~5600 feet deep to the Broom Creek Formation; ~350 feet of core was retrieved from each well. The core included the Broom Creek (targeted injection zone) and a portion of the overlying Opeche Shale (seal). The Flemmer-1 well, west of Beulah, North Dakota, yielded 169 feet of sandstone. The BNI-1 well located south of Center, North Dakota, yielded 124 feet of sandstone. In each case, laboratory analysis of the sandstone showed permeability in the 300–1000-mD range, with porosity of 20%–30%. The Flemmer-1 well was sited within the boundaries of an existing 3-D seismic survey. Colocating the well with the seismic survey maximized the relationship between new and legacy data and developed a first-of-its-kind interpretation of the geologic fabric of the Broom Creek. Geologic characterization data were integrated into a 5544-mi 2 geocellular model that encompassed both new wells and stratigraphy from the surface to the Amsden Formation (underlying the Broom Creek). The model was later expanded vertically to include the deeper Black Island–Deadwood interval to examine its potential viability as a storage target. The geocellular model provided the foundation for dynamic simulation of CO 2 into the Broom Creek. Results of the simulation suggest that the Broom Creek could accept the DOE target rate of 2 Mt/yr of CO 2 into as few as two wells. To bracket the expected capture from MRYS, simulations were also investigated for a 4-Mt/yr rate near MRYS. Although more wells are needed (two additional), the Broom Creek still has the storage resource to accept the CO 2 at the increased rate. A risk assessment exercise was conducted to identify and assess technical and nontechnical risks that could prevent potential candidate storage complexes within the study area from serving as commercial storage sites. The assessment identified and evaluated six technical risk categories: 1) CO 2 injectivity, 2) storage capacity, 3) lateral migration of CO 2 , 4) lateral pressure propagation, 5) vertical migration of CO 2 or formation brine, and 6) induced seismicity. Following two rounds of analysis and scoring, no risks were determined to preclude continued efforts to develop carbon capture, utilization, and storage (CCUS) in central North Dakota. The risk assessment results will be used to guide future site characterization, modeling and simulation, and monitoring activities. A specific nontechnical strategic risk based on challenges that may be realized in amalgamation of pore space resulted in vertically expanding the geologic model to incorporate the potential for stacked storage in multiple saline reservoirs. By including the Black Island–Deadwood interval (the basal sedimentary reservoir in this region), the amalgamated areal extent could be reduced by as much as 45%. Working with a smaller geographic area reduces risks and costs associated with monitoring and pore space leasing. An economic evaluation incorporating capture; transport (<5 mi); Class VI wells; permitting; and monitoring, verification, and accounting suggests implementing commercial-scale CCUS is economically attractive if the federal tax benefits of 45Q are included. This is validated by Minnkota’s continued pursuit of CO 2 capture and geologic storage at MRYS through its Project Tundra initiative, indicating that there is a business case for CCUS in central North Dakota. Currently, North Dakota is the only state with underground injection control (UIC) Class VI primacy. Built into the North Dakota Century Code is a series of regulatory requirements that guide the process to obtain a Class VI CO 2 storage facility permit. As part of this project, a site development plan was compiled to assure compliance with North Dakota’s requirements to permit a commercial-scale CO 2 storage operation and includes a prospective time line encompassing a general breakdown of activities. In total, an estimated 30 months would be needed to execute the necessary steps to attain a North Dakota CO 2 storage facility permit. Outreach was an integral part of the project and encompassed any project-related activity that had contact or exposure beyond the project team. The goals of outreach were to foster an environment from which stakeholders could make informed decisions about the project and gauge community receptiveness to a CCUS project. A consistent set of messages and outreach products were developed in conjunction with an outreach advisory board that integrated project partners and team members. To gauge public acceptability of geologically storing CO 2 , 5611 households in the project area were invited to participate in an online survey. The survey results indicate that the public attitude regarding CCUS is neutral to positive, with strong sentiment that CO 2 capture and storage may be an approach to maintain the economic vitality of the region. To achieve project objectives, critical support in the form of financial backing, engineering evaluations, site access, outreach collaboration, operations data, risk assessment/evaluation, and software access was provided by BEPC, the North Dakota Industrial Commission Lignite Research Council, ALLETE Clean Energy, BNI Energy, North American Coal Corporation, Minnkota, Prairie Public Broadcasting, Computer Modelling Group Ltd., and Schlumberger.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Accelerated Depth Computation for Surface Boxplots with Deep Learning

Functional depth is a well-known technique used to derive descriptive statistics (e.g., median, quartiles, and outliers) for 1D data. Surface boxplots extend this concept to ensembles of images, helping scientists and users identify representative and outlier images. However, the computational time for surface boxplots increases cubically with the number of ensemble members, making it impractical for integration into visualization tools. In this paper, we propose a deep-learning solution for efficient depth prediction and computation of surface boxplots for time-varying ensemble data. Our deep learning framework accurately predicts member depths in a surface boxplot, achieving average speedups of 6X on a CPU and 15X on a GPU for the 2D Red Sea dataset with 50 ensemble members compared to the traditional depth computation algorithm. Our approach achieves at least a 99% level of rank preservation, with order flipping occurring only at pairs with extremely similar depth values that pose no statistical differences. This local flipping does not significantly impact the overall depth order of the ensemble members.

Han, Mengjiao↗

Ligand- and Structure-Based Analysis of Deep Learning-Generated Potential α2a Adrenoceptor Agonists

The α2a adrenoceptor is a particularly medically relevant subtype of the G protein-couple receptor family. Unfortunately, high-throughput techniques aimed at producing novel drug leads targeted to this receptor have been largely unsuccessful due to the complex pharmacology of adrenergic receptors. As such, cutting-edge in silico ligand- and structure-based assessment and de novo deep learning methods are well-positioned to provide new insights into protein-ligand interactions and potential active compounds. In this work, we (i) collect a dataset of α2a adrenoceptor agonists and provide it as a resource for the drug design community; (ii) use the dataset as a basis to generate candidate active structures via deep learning; and (iii) apply computational ligand- and structure-based analysis techniques to gain new insight into α2a adrenoceptor agonists and assess the quality of the computer-generated compounds. Additionally, we further describe how such assessment techniques can be applied to putative chemical probes with a case study involved proposed medetomidine-based probes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Interpreting strain tensor data to characterize and monitor reservoirs for CO2 storage and other applications

Recent advances in instrumentation have made it feasible to measure the transient strain tensor caused by small changes in fluid volume or pressure in the subsurface and this has opened the door to new opportunities for characterization and monitoring. We have deployed strainmeters and then conducted injection well tests in an underlying reservoir at 530m depth. The resulting data indicated that the horizontal strain at shallow strainmeters (30 to 40m depth) was tensile and the vertical strain was compressive. The radial strain was less than the horizontal strain, and the strain rates decreased from 100 nanostrain/day to roughly 10 n/d over a few days. The signal at two strainmeters at shallow depth were consistent, although the magnitude of the horizontal strains were different reflecting the different radial directions from the well. The signal at a deep strainmeter deployed at reservoir depth was much different, with tensile vertical strains and compressive horizontal strains. These data can be interpreted by inverting poroelastic forward models developed using numerical and analytical methods. The average horizontal strain in the caprock resembles the transient pressure in the underlying reservoir and classic type-curve methods from transient well testing can be used for preliminary interpretations of strain data. We have developed closed-form analytical solutions to a pressurized poroelastic inclusion and inhomogeneity in a half-space. This model is fast and can be inverted to estimate reservoir stiffness and geometry. Numerical models developed using finite element methods allow more details of the subsurface to be included in the inversion, but they require much longer run times and this makes inversion cumbersome using standard methods. We have developed an inversion approach that uses a proxy model created using machine learning to do most of the forward calculations. The proxy model is periodically updated and refined using the finite element model to ensure accuracy. This approach significantly reduces the computational requirements and makes it feasible to use Bayesian inversion with large numerical models. We have shown that the strain tensor in the caprock is sensitive to pressure in the reservoir, boundaries in the reservoir, and pressure in the caprock caused by leaks. These results indicate that coupling strain tensor data with inversion has the potential to help evaluate reservoirs during initial characterization, and to monitor them during the CO2 injection and storage process.

Murdoch, Larry↗

Hydrate-bearing sands in the Terrebonne Basin record the transition from ponded deposition to bypass in the deep-water Gulf of Mexico

Here, we integrated well and seismic data to interpret the stratigraphic architecture and the paleogeographic evolution of two hydrate-bearing sand reservoirs in the Terrebonne Basin in the deep-water Gulf of Mexico. These sands were deposited during the final stage of ponded fill within the Terrebonne Basin. The Green sand filled the final accommodation in the basin as a perched apron; it was formed coincidentally with downstream erosion and sediment bypass which cut through a canyon formed on the southeastern edge of the basin. Subsequently, a low energy turbidite channel continued to bypass sediment through the basin and aggrade. The Orange sand was then deposited as a second perched apron and it was once again incised by the low energy turbidite channel. The Green and Orange sands are regional sheet sands that extend and thicken deep into the Terrebonne Basin. They provide a connected regional aquifer that captured and focused gas migration to the crest of the structure where hydrate was formed. These sands were formed by large, unconfined, turbidity flows. We envision that they will be composed of coarser grained deposits relative to previously explored hydrate reservoirs within levee deposits. As such, they have the potential to be relatively coarse grained and hence have higher permeability: a condition favorable to production of hydrate deposits.

3D seismic interpretation↗

Isotope effects in molecular structures and electronic properties of liquid water via deep potential molecular dynamics based on the SCAN functional

Here, Feynman path-integral deep potential molecular dynamics (PI-DPMD) calculations have been employed to study both light (H 2 O) and heavy water (D 2 O) within the isothermalisobaric ensemble. In particular, the deep neural network is trained based on ab initio data obtained from the strongly constrained and appropriately normed (SCAN) exchange-correlation functional. Because of the lighter mass of hydrogen than deuteron, the properties of light water are more influenced by nuclear quantum effect than those of heavy water. Clear isotope effects are observed and analyzed in terms of hydrogen-bond structure and electronic properties of water that are closely associated with experimental observables. The molecular structures of both liquid H 2 O and D 2 O agree well with the data extracted from scattering experiments. The delicate isotope effects on radial distribution functions and angular distribution functions are well reproduced as well. Our approach demonstrates that deep neural network combined with SCAN functional based ab initio molecular dynamics provides an accurate theoretical tool for modeling water and its isotope effects.

36 MATERIALS SCIENCE↗