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Machine learning to alleviate Hubbard-model sign problems

Lattice Monte Carlo calculations of interacting systems on nonbipartite lattices exhibit an oscillatory imaginary phase known as the phase or sign problem, even at zero chemical potential. One method to alleviate the sign problem is to analytically continue the integration region of the state variables into the complex plane via holomorphic flow equations. For asymptotically large flow times, the state variables approach manifolds of constant imaginary phase known as Lefschetz thimbles. Furthermore, flowing such variables and calculating the ensuing Jacobian is a computationally demanding procedure. In this paper, we demonstrate that neural networks can be trained to parametrize suitable manifolds for this class of sign problem and drastically reduce the computational cost for different severely afflicted small volume systems. In particular, we apply our method to the Hubbard model on the triangle and tetrahedron, both of which are nonbipartite. At strong interaction strengths and modest temperatures, the tetrahedron suffers from a severe sign problem that cannot be overcome with standard reweighting techniques, while it quickly yields to our method. We benchmark our results with exact calculations and comment on future directions of this work.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

HydraGNN 2.0

HydraGNN is an Oak Ridge National Laboratory (ORNL)-branded implementation of distributed multi-tasking graph neural networks that supports several scientific applications within the ORNL portfolio to support the US-DOE mission. New or improved capabilities included in v2.0.0 release are as follows: 1) Enhancement in message passing layers through class inheritance 2) Adding transformation to ensure translation and rotation invariance 3) Supporting various optimizers 4) Atomic descriptors 5) Integration with continuous CI test 6) Distributed printouts and timers 7) Profiling 8) Support of ADIOS2 for scalable data loading 9) Large-scale system support, including Summit (ORNL) and Perlmutter (NERSC)

Lupo Pasini, Massimiliano [Oak Ridge National Labo↗

A National Roadmap for Grid-Interactive Efficient Buildings

The way electricity is generated and consumed in the US is quickly changing, including in terms of the rapid growth in variable power generation resources and the need for large-scale investments to replace aging infrastructure and modernize the grid. Buildings that coordinate electricity use with grid conditions are a flexible and cost-effective resource to address the evolving power system challenges. Outfitted with smart technologies, GEBs are energy-efficient buildings with smart technologies characterized by the active use of distributed energy resources to optimize energy use for grid services, occupant needs and preferences, and cost reductions in a continuous and integrated way. In doing so, GEBs can play a key role in promoting greater affordability, resilience, environmental performance, and reliability. The report finds that, over the next two decades, GEBs could deliver between $100 and $200 billion in savings to the US power system and cut CO 2 emissions by 80 million tons per year by 2030, or 6% of total power sector CO 2 emissions. The report also provides 14 recommendations for addressing the top barriers to overcome barriers to GEB adoption and deployment.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Report Series: Evaluation, Finding Of Effect, And Mitigation Documentation For Building 23-109, Mercury, Area 23, Nevada National Security Site, Nye County, Nevada

The U.S. Department of Energy (DOE) National Nuclear Security Administration Nevada Field Office (NNSA/NFO) plans to demolish Building 23-109, the Mercury Fire Station/Maintenance/Housing Office (Nevada State Historic Preservation Office [SHPO] Resource No. B15235) at the Nevada National Security Site (NNSS) in Nye County, Nevada. The NNSA/NFO is implementing a long-term project to modernize the town of Mercury for future mission needs. The project is considered an undertaking subject to review under Title 54 of United States Code (USC) § 306108, commonly known as Section 106 of the National Historic Preservation Act, Title 54 USC § 300101, et seq., and its implementing regulations, Title 36 of the Code of Federal Regulations (36 CFR) Part 800. In 2018, Desert Research Institute (DRI) completed an architectural survey of the town of Mercury. This effort resulted in the identification, recordation, and evaluation of the Mercury Historic District (MHD, SHPO Resource No. D230), including the identification of its contributing elements (Reno et al. 2018). The MHD was recommended eligible for listing in the National Register of Historic Places (NRHP, National Register) under the Secretary of the Interior’s (SOI) Significance Criteria A and C, as defined in 36 CFR Part 60.4, as a significant concentration of buildings and structures with a direct and important association with Cold War-era nuclear testing from 1951 through 1992. It has not been evaluated under Criteria B and D to date. As part of a larger modernization program for Mercury, the NNSA/NFO and the SHPO executed the 2018 Programmatic Agreement between the National Nuclear Security Administration Nevada Field Office and the Nevada State Historic Preservation Officer regarding Modernization and Operational Maintenance of the Nevada National Security Site, at Mercury in Nye County, Nevada (Mercury PA). The Mercury PA includes streamlined Section 106 procedures for undertakings in the MHD based on contributing element categories. Building 23-109 is identified in Appendix C of the Mercury PA as a Category I contributing element, indicating that it might be individually eligible for the NRHP. It is a historic property for the purposes of Section 106 compliance and subject to the stipulations of the Mercury PA. Per Stipulation VI of the Mercury PA, when the Area of Potential Effect (APE) for an undertaking includes Category I elements, the NNSA/NFO must evaluate the Category I elements for individual NRHP eligibility under all of the SOI Significance Criteria prior to initiating any activity that may affect the elements. The purpose of this report is to evaluate Building 23-109 as a potential individually eligible historic property in fulfillment of Stipulation VI of the Mercury PA. The evaluation detailed herein concludes that Building 23-109 is not individually eligible for listing in the NRHP. Although it retains some aspects of integrity and continues to contribute to the MHD, it is not individually significant under any of the SOI Significance Criteria.

54 ENVIRONMENTAL SCIENCES↗

Evaluation of Building 23-620, Los Alamos Scientific Laboratory J-3 Office, Nevada National Security Site, Nye County, Nevada

The U.S. Department of Energy (DOE) National Nuclear Security Administration Nevada Field Office (NNSA/NFO) plans to demolish Building 23-620, the Los Alamos Scientific Laboratory (LASL) J-3 Office Building (Nevada State Historic Preservation Office [SHPO] Resource No. B15283) at the Nevada National Security Site (NNSS) in Nye County, Nevada. The NNSA/NFO is implementing a long-term project to modernize the town of Mercury for future mission needs. The project is considered an undertaking subject to review under Title 54 of United States Code (USC) § 306108, commonly known as Section 106 of the National Historic Preservation Act, Title 54 USC § 300101, et seq., and its implementing regulations, Title 36 of the Code of Federal Regulations (36 CFR) Part 800. In 2018, Desert Research Institute (DRI) completed an architectural survey of the town of Mercury. This effort resulted in the identification, recordation, and evaluation of the Mercury Historic District (MHD, SHPO Resource No. D230), including the identification of its contributing elements (Reno et al. 2018). The MHD was recommended eligible for listing in the National Register of Historic Places (NRHP, National Register) under the Secretary of the Interior’s (SOI) Significance Criteria A and C, as defined in 36 CFR Part 60.4, as a significant concentration of buildings and structures with a direct and important association with Cold War-era nuclear testing from 1951 through 1992. It has not been evaluated under Criteria B and D to date. As part of a larger modernization program for Mercury, the NNSA/NFO and the SHPO executed the 2018 Programmatic Agreement between the National Nuclear Security Administration Nevada Field Office and the Nevada State Historic Preservation Officer regarding Modernization and Operational Maintenance of the Nevada National Security Site, at Mercury in Nye County, Nevada (Mercury PA). The Mercury PA includes streamlined Section 106 procedures for undertakings in the MHD based on contributing element categories. Building 23-620 is identified in Appendix C of the Mercury PA as a Category I contributing element, indicating that it might be individually eligible for the NRHP. It is a historic property for the purposes of Section 106 compliance and subject to the stipulations of the Mercury PA. Per Stipulation VI of the Mercury PA, when the Area of Potential Effect (APE) for an undertaking includes Category I elements, the NNSA/NFO must evaluate the Category I elements for individual NRHP eligibility under all of the SOI Significance Criteria prior to initiating any activity that may affect the elements. The purpose of this report is to evaluate Building 23-620 as a potential individually eligible historic property in fulfillment of Stipulation VI of the Mercury PA. The evaluation detailed herein concludes that Building 23-620 is not individually eligible for listing in the NRHP. Although it retains aspects of integrity and continues to contribute to the MHD, it is not individually significant under any of the SOI Significance Criteria.

54 ENVIRONMENTAL SCIENCES↗

Evaluation of Building 23-702, Los Alamos Scientific Laboratory H-8 Foil Handling Building, Mercury, Area 23, Nevada National Security Site, Nye County, Nevada

The U.S. Department of Energy (DOE) National Nuclear Security Administration Nevada Field Office (NNSA/NFO) plans to demolish Building 23-702, the Los Alamos Scientific Laboratory (LASL) H-8 Foil Handling Building (Nevada State Historic Preservation Office [SHPO] Resource No. B15278) at the Nevada National Security Site (NNSS) in Nye County, Nevada. The NNSA/NFO is implementing a long-term project to modernize the town of Mercury for future mission needs. The project is considered an undertaking subject to review under Title 54 of United States Code (USC) § 306108, commonly known as Section 106 of the National Historic Preservation Act, Title 54 USC § 300101, et seq., and its implementing regulations, Title 36 of the Code of Federal Regulations (36 CFR) Part 800. In 2018, Desert Research Institute (DRI) completed an architectural survey of the town of Mercury. This effort resulted in the identification, recordation, and evaluation of the Mercury Historic District (MHD, SHPO Resource No. D230), including the identification of its contributing elements (Reno et al. 2018). The MHD was recommended eligible for listing in the National Register of Historic Places (NRHP, National Register) under the Secretary of the Interior’s (SOI) Significance Criteria A and C, as defined in 36 CFR Part 60.4, as a significant concentration of buildings and structures with a direct and important association with Cold War-era nuclear testing from 1951 through 1992. As part of the modernization program for Mercury, the NNSA/NFO and the SHPO executed the 2018 Programmatic Agreement Between the National Nuclear Security Administration Nevada Field Office and the Nevada State Historic Preservation Officer Regarding Modernization and Operational Maintenance of the Nevada National Security Site, at Mercury in Nye County, Nevada (Mercury PA). The Mercury PA includes streamlined Section 106 procedures for undertakings in the MHD based on contributing element categories. Building 23-702 is identified in Appendix C of the Mercury PA as a Category I contributing element, indicating that it might be individually eligible for the NRHP. It is a historic property for the purposes of Section 106 compliance and subject to the stipulations of the Mercury PA. Per Stipulation VI of the Mercury PA, when the Area of Potential Effect (APE) for an undertaking includes Category I elements, the NNSA/NFO must evaluate the Category I elements for individual NRHP eligibility under all of the SOI Significance Criteria prior to initiating any activity that may affect the elements. The purpose of this report is to evaluate Building 23-702 as a potential individually eligible historic property in fulfillment of Stipulation VI of the Mercury PA. The evaluation detailed herein concludes that Building 23-702 is not individually eligible for listing in the NRHP. Although it retains aspects of integrity and continues to contribute to the MHD, it is not individually significant under any of the SOI Significance Criteria.

54 ENVIRONMENTAL SCIENCES↗

Operation of Argonne's Liquid Salt-Liquid Metal Separation Testbed for U/TRU Product Processing

Argonne National Laboratory has constructed a liquid salt-liquid metal separation testbed for use in the development and advancement of cathode processing of U/TRU co‑deposits generated by pyroprocessing of used nuclear fuel. The U/TRU product recovered from the electrorefiner contains adhered and entrained salt that must be removed prior to consolidation of the U/TRU alloy for use in advanced reactor fuel fabrication. The bottom pour operation utilizes the low melting points of U/TRU co‑deposits and higher densities of molten metals compared to molten salts to separate and consolidate the U/TRU product. Argonne’s testbed is designed to support the development and optimization of bottom-pouring configurations for batch and semi-continuous operations, integration of process monitoring and control technologies, and determination of operational requirements for implementing in an industrial setting. Scoping tests were performed to demonstrate operational aspects of the testbed, including operation using single-pour spout and dual-pour spout configurations, effectiveness of salt containment and extent of salt vaporization, and the use of sensor probes to detect the location of the interface between the metal and salt phases during pouring. Recommendations for process optimization testing for further development of bottom pour processing to separate U/TRU alloys from adhered salt were made based on the results of scoping tests. Completing the recommended activities will increase the technical readiness level (TRL) of the liquid salt-liquid metal separation operation and consolidation of U/TRU alloys to support industrialization of pyroprocessing.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

JUSTIFI: Software for Improving Performance Objectives via Energy Efficiency

With growing energy supply concerns and rising costs, energy efficiency is a critical component of industrial energy resilience and competitiveness by directly reducing energy operating costs. Energy efficiency projects in manufacturing also yield valuable benefits to other key metrics, such as improved quality, reduced maintenance costs, improved safety, decreased pollution, and enhanced productivity. However, it is difficult to receive approval for energy efficiency projects, so implementation rates are low, even when meeting capital project payback period criteria. The inclusion and quantification of non-energy benefits (NEBs) in the decision-making process for energy efficiency projects can improve the overall financial payback period while demonstrating a positive impact on the firm's key performance metrics and business strategy. Despite their significant financial and strategic value, NEBs are rarely factored into decision-making due to lack of tools to effectively identify and quantify them. Therefore, a comprehensive and integrative approach is needed for the rapidly evolving energy landscape. To address these challenges, through funding from U.S. Department of Energy, our new assessment methodology integrates common continuous improvement six sigma concepts, such as the DMAIC process, and a protocol of guiding questions, into energy efficiency assessments to identify NEBs. We have also developed open-source software, JUSTIFI, to guide users through this process, data collection, and quantification. It is designed to be used concurrently with DOE energy system analysis software suite, MEASUR. Our methodology and tools inform energy assessors, firm engineering, decision makers, and workforce seeking to increase energy resilience and to maximize benefits aligned with performance metrics.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

JUSTIFI: Software for Improving Performance Objectives via Energy Efficiency

With growing energy supply concerns and rising costs, energy efficiency is a critical component of industrial energy resilience and competitiveness by directly reducing energy operating costs. Energy efficiency projects in manufacturing also yield valuable benefits to other key metrics, such as improved quality, reduced maintenance costs, improved safety, decreased pollution, and enhanced productivity. However, it is difficult to receive approval for energy efficiency projects, so implementation rates are low, even when meeting capital project payback period criteria. The inclusion and quantification of non-energy benefits (NEBs) in the decision-making process for energy efficiency projects can improve the overall financial payback period while demonstrating a positive impact on the firm's key performance metrics and business strategy. Despite their significant financial and strategic value, NEBs are rarely factored into decision-making due to lack of tools to effectively identify and quantify them. Therefore, a comprehensive and integrative approach is needed for the rapidly evolving energy landscape. To address these challenges, through funding from U.S. Department of Energy, our new assessment methodology integrates common continuous improvement six sigma concepts, such as the DMAIC process, and a protocol of guiding questions, into energy efficiency assessments to identify NEBs. We have also developed open-source software, JUSTIFI, to guide users through this process, data collection, and quantification. It is designed to be used concurrently with DOE energy system analysis software suite, MEASUR. Our methodology and tools inform energy assessors, firm engineering, decision makers, and workforce seeking to increase energy resilience and to maximize benefits aligned with performance metrics.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Integration of seismic-pressure-petrophysics inversion of continuous active-seismic monitoring data for monitoring and quantifying CO 2 plume (Final Report)

The overall objective of this project is to develop and validate an integrated package of joint seismic-pressure-petrophysics inversion (jSPPI) of continuous active-source seismic monitoring dataset capable of providing real-time monitoring of CO 2 plume during geologic carbon sequestration (GCS). The three specific developments include: (a) the methodologies for fast seismic full waveform inversion of continuous active source seismic monitoring, (CASSM) datasets for simultaneously estimating velocity and attenuation, and with data assimilation; (b) joint Bayesian petrophysical inversion of seismic models and pressure data for providing and updating CO 2 saturation models; (c) the methods using multiple datasets including (Crainfield and Frio-II borehole) synthetic, laboratory, and field CASSM datasets. The outcomes of jSPPI include (a) a workflow for processing CASSM data, (b) Bayesian inversion algorithms using CASSM data and pressure response data, and (c) integration with data assimilation algorithms for continuously updating site-specific models used for prediction and reservoir management. The validation of joint FWI will be conducted using synthetic models based on the Cranfield and Frio experiments as well as field CASSM datasets collected as part of the Frio-II pilot injection. To quantify and map the mass and distribution of CO 2 (saturation), we will jointly invert velocity and attenuation measurements from the FWI with a Bayesian approach using a rock physics model for attenuation (e.g., White’s attenuation model with two selected patch sizes (White, 1976; Dutta and Seriff, 1979)). The Bayesian inversion will be applied to each time step in the CASSM survey in an updating scheme, which integrates with an ensemble of reservoir simulations at each step. A more complete experimental validation dataset will be collected as part of a mesoscale (2-3 m) gas-CO 2 injection experiment utilizing a higher frequency version of the CASSM system developed for laboratory studies; the integrated inversion will be demonstrated using this dataset which will provide both a dense geometry as well as more precise secondary confirmation measurements (e.g. saturation) typically not available in the field. The resulting real-time map of CO 2 saturation is able to provide a deeper scientific understanding of the complex, time-varying dynamics of subsurface fluid flow migration path as well as the rapid detection of CO 2 leakage hazards.

25 ENERGY STORAGE↗

From Modular ADMS to Plug-and-Play Ops: Distribution Grid Operations with Platform-Level Orchestration to Enable Ambitious App Hosting

The core function of the distribution grid is to provide electricity to consumers affordably, reliably, and securely. In pursuing these core objectives, distribution utilities are accountable to customers, regulators, and in some cases, shareholders. Other third parties such as aggregators and microgrids can also have a stake in the smooth operation of the grid. Each of these stakeholders has economic, business, and/or governance objectives that inform their expectations of the distribution grid. This multi-objective, multi-stakeholder environment creates tension that must be reconciled to successfully design and operate the distribution grid. Innovative companies are competing to bring high-tech solutions to electric utilities and their customers that address each of these objectives. Many developers of advanced distribution management systems (ADMS) and distributed energy resource management systems (DERMS) have adopted a modular architecture that allows grid operators to select functions and features according to their individual system needs. A modular platform also allows the solution provider to develop and integrate specific new product modules; however, the need to pursue multiple objectives with a fixed set of controllable devices makes integration expensive whether it is done at the product development stage or the deployment stage. This cost creates a significant barrier to adoption and can lengthen the product to market time of new solutions. To fundamentally address the complexity of system integration for distribution grid operations, the U.S. Department of Energy Office of Electricity has funded the GridAPPS-D project at PNNL, which streamlines integration by contributing to standards development, defining system architecture, applying advanced mathematics, and developing open-source software to demonstrate the concept of an open data-integration platform for distribution operations. The open data-integration platform concept enables system operators and solution providers to deploy ambitious, best-of-breed applications (or apps) without continually reengineering for integration. Ambitious apps developed by different solution providers will inevitably attempt to achieve different control objectives with the same set of controllable devices. If the open platform itself can resolve these conflicts in a way that achieves the best available outcomes for all apps, doesn’t restrict the ambitious design of apps, and ensures safe and secure operations, apps will be able to plug-and-play with the platform at the same time as other ambitious apps. In this paper, we describe a framework called App Deconfliction that empowers a platform to assign setpoints to controllable devices based on the values preferred by different apps (and even external stakeholder entities like customers or aggregators). The App Deconfliction framework is compatible with several methods for determining setpoint values. We present two methods based on game theory that provide a subtle built-in incentive structure for developers to adapt their apps to the fact that they will be operating in a moderated multi-app environment and to favor device setpoints that have the most effect on their objectives over those that have the least effect. Our simulation-based demonstrations have shown that game-theory-based deconfliction can lead to a 7% improvement in control space utilization compared to design-based methods.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Efficient Integration of Algebraic Constraint for Exponential Time Integration

This work is a continuation of a previous project where the high efficiency of exponential integration methods for DRMHD systems was demonstrated. Often algebraic constraints must also be enforced for DRMHD systems of interest. Straightforward application of exponential methods to DRMHD equations with constraints leads to prohibitively computationally expensive methods. In this work, we propose new exponential schemes that allow the constraints to be removed from evaluation of exponential matrix functions which drastically reduces computational complexity by eliminating the need to perform computations enforcing constraints in exponential calculations while still preserving a high order of accuracy and allowing for a large time step even when the problem is stiff. This idea is similar to the W-methods and is achieved by carefully designing a method with the desired order of accuracy, even with an incomplete Jacobian matrix used as an argument of exponential-like functions. The constraints are accounted for by including them in the evaluation of the right-hand-side forcing function of the spatially discretized system. We study performance of the new methods on test problems and outline future research directions that this work opens.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Differentiable Multiphysics Codes: A Breakthrough Technology for Simulation and Computing

This document summarizes the findings of a strategic planning exercise commissioned by the Weapons Simulation and Computing, Computational Physics (WSC/CP) program at the Lawrence Livermore National Laboratory (LLNL) in FY24. During the year, the committee met with multiple stakeholder communities to gather input, opinions, suggestions and concerns which have been incorporated throughout this document. The key findings from this exercise are summarized: • The development of multiphysics modelling and simulation (mod/sim) codes and software technologies, their deployment on exascale compute platforms, and their broad adoption across the NNSA is a major success of the Advanced Simulation and Computing (ASC) program and the Exascale Computing Project (ECP). Sustained investment in these core technologies is essential. • Today’s state of the art involves running ensembles of O(100K) simulations to perform uncertainty quantification (UQ) and design studies using multiple statistical methods such as Bayesian optimization to understand sensitivities of our models and explore parameterized design spaces. Even with exascale computing, we are practically limited to O(10) parameters in these studies since the number of simulations required to sample the space scales exponentially with the number of design parameters. • The data from these simulation ensembles is increasingly being used to train machine learned (ML) surrogates (or reduced order models, ROMs) which can then be used for optimization or real time design exploration. However, the trained surrogates are still limited in the number of parameters they can represent due to the sampling limitations previously noted. • Augmenting our suite of integrated multiphysics simulation codes, both current and emerging, with the ability to compute gradients (solution derivatives) of arbitrary simulation outputs with respect to (some or all) simulation inputs would be a breakthrough technology, opening the door to a new era of efficient and automated inverse design based on verified and validated mod/sim capabilities. • This capability, which we refer to as differentiable multiphysics codes (DMCs), would revolutionize both UQ and optimization studies by breaking the curse of dimensionality that presently limits our “gradient-free” ensemble based computing approach. A similar breakthrough occurred in the AI/ML community once the ability to compute gradients of arbitrary loss functions using back-propagation became commonplace. Gradient information from the multiphysics codes can also be used to dramatically improve the efficiency and scale of training of ML/ROM surrogates for rapid assessments. • Achieving this in our suite of codes will be a grand challenge, similar to the amount of effort that was required to transition from CPU to GPU computing. It will require buy-in from the entire WSC/CP program and beyond, including all integrated codes, physics and engineering models, third-party library dependencies and performance portability abstractions. It will also require investment in research and development of numerical methods for computing adjoints of coupled physics across multiple adaptively refined moving meshes and of stochastic (Monte Carlo) and mesh free (SPH) methods. • New software and numerical techniques, largely pioneered by the AI/ML community, make this feasible. Chief among these is automatic differentiation (AD), the ability to employ AD at point-wise locations in a physics calculation (instead of traditional black-box approaches) and the ability to perform “back-propagation in time” (or reverse mode AD) for non-linear partial differential equations (PDEs). Fundamentally, the conclusion of this strategic planning exercise is that the time is right to undertake a large scale effort in WSC, centered on the existing integrated codes, to continue the natural evolution of mod/sim in the age of AI/ML. Instead of attempting to replace mod/sim with purely data driven AI/ML models, we believe the key to success is to integrate AI/ML by building on top of the decades of hard-won knowledge and the verified/validated multiphysics modelling capability that is the hallmark of the ASC program.

97 MATHEMATICS AND COMPUTING↗

Feynman path integrals for discrete-variable systems: Walks on Hamiltonian graphs

We propose a natural, parameter-free, discrete-variable formulation of Feynman path integrals. We show that for discrete-variable quantum systems, Feynman path integrals take the form of walks on the graph whose weighted adjacency matrix is the Hamiltonian. By working out expressions for the partition function and transition amplitudes of discretized versions of continuous-variable quantum systems, and then taking the continuum limit, we explicitly recover Feynman's continuous-variable path integrals. We also discuss the implications of our result.

Feynman diagrams↗

Characterization of a Small-Scale Prototype Detector With Wide Dynamic Range for Time-Resolved High-Energy X-Ray Applications

We present characterization measurements of a fast-framing, wide-dynamic-range x-ray area detector intended for high-energy applications (≥20 keV photons). The MM-PAD-2.1 combines an integrating pixel front-end with a charge-removal mechanism to extend the maximum measurable signal to > 107 20-keV ph/pixel/frame. The charge-removal mechanism is dead-time-less (i.e., incoming signal continues to be integrated by the front-end while charge removal is taking place) up to an incoming photon rate of > 109 20-keV ph/pix/s. A 16×16 pixel prototype was fabricated and characterized using both laboratory and synchrotron x-ray sources, allowing for measurements from single-photon to high-flux conditions. High-flux measurements show linear performance up to ~1010 ph/s in a spot spanning approximately 2×1.5 pixels (FWHM). The onset of temporary radiation damage in the detector was observed during these measurements, manifesting as failure of the digital readout from the detector. These effects were seen to reverse after annealing at 30° C for several hours.

47 OTHER INSTRUMENTATION↗

Energy Systems Integration Facility (ESIF): World-Class Systems Integration Capabilities and Research

The Energy Systems Integration Facility (ESIF), located at the National Renewable Energy Laboratory (NREL) South Table Mountain campus, is a world-renowned user facility for research and development of modern, advanced, and clean energy technologies. ESIF is distinguished by its continuously evolving, highly integrated systems that span throughout the building, connecting research capabilities across multiple laboratories and test areas. The primary ESIF research systems include: [1] data, cyber, and control networks, [2] research electrical distribution buses (REDB), [3] thermal integration infrastructure, and [4] hydrogen systems. The data, cyber, and control networks provide monitoring, control, communication, automation, visualization, and time series data storage and tagging capabilities for research projects and ESIF systems, including facility safety functions. The REDB system consists of four dedicated AC and DC electrical power networks that can connect devices located across the facility through versatile, automatic circuit configuration to support complex power electronics experiments up to the megawatt-scale. The thermal integration infrastructure consists of three temperature-conditioned water loops that provide heating and cooling interfaces and capabilities for thermal energy research. The hydrogen systems provide megawatt-scale hydrogen production, drying, compression, high-pressure storage, and delivery to laboratory end uses, including hydrogen fuel cell vehicle fueling. The ESIF research systems interconnect and extend throughout the various lab areas of the facility to create elaborate networks composed of diverse technologies for cutting-edge research. The ESIF capabilities are operated and stewarded by the ESIF Research Operations group, who also actively upgrade and advance the systems to ensure they remain ahead of anticipated research - enabling the success of many pioneering energy integration projects. The poster, created by members of the ESIF Research Operations team, highlights and summarizes the four core integrated systems at ESIF. The poster was first presented at the internal NREL Energize Forum on May 13th, 2024, and received the "Best Poster" award.

capabilities↗

DeepLynx Ecosystem 2025

Poor data integration and governance continue to plague complex engineering projects, resulting in missed cost, schedule, and performance targets. Departments operate in isolated systems with manual data exchange, creating fragmented information that compounds errors and leads to significant delays and cost overruns. The DeepLynx ecosystem addresses these challenges through an open-source, modular data management platform that transforms fragmented project data into an integrated digital thread. Built on a federated microservice architecture, the ecosystem comprises seven specialized tools centered around DeepLynx Nexus, a unified data catalog with hierarchical organization and graph-based navigation capabilities. The ecosystem includes: DeepLynx Stream for real-time timeseries data ingestion from industrial sources; DeepLynx Ingest for governed data uploads with formal review workflows; DeepLynx Lattice for ontology-based entity and relationship extraction; DeepLynx Run for workflow orchestration and secure AI/ML compute; DeepLynx Visualize for 3D digital twin visualization; and DeepLynx Insight for AI-assisted document analysis with traceable, grounded responses. Deployable in cloud, on-premise, or hybrid environments using containerized Docker applications and Helm charts, the DeepLynx ecosystem provides flexible infrastructure that adapts to organizational requirements. By consolidating project data into a unified data lake with role-based access controls and OAuth2 authentication, DeepLynx enables digital thread and digital twin capabilities that improve decision-making, reduce risk, and support complex engineering workflows throughout the project lifecycle.

42 - ENGINEERING↗

Robust Carbon Dioxide Plume Imaging Using Joint Tomographic Inversion of Seismic Onset Time and Distributed Pressure and Temperature Measurements (Final Report)

We develop and demonstrate rapid and cost-effective methodologies for spatiotemporal tracking of CO2 plumes during geologic sequestration using joint inversion of seismic data and distributed pressure and temperature measurements. Key elements of our methodology are: (a) a computationally efficient approach to pressure and temperature propagation, (b) analysis of time lapse seismic data using a novel ‘seismic onset time’ approach to detect fluid front propagation, and (c) data assimilation and uncertainty assessment via joint inversion of pressure, temperature and time lapse seismic data, and (d) validating the numerical tomographic inversion using a CO2 injection demonstration projects, specifically data collected from the from the Petra Nova Parish Holdings CCUS project in the West Ranch Field, Texas and the Chester-16 reef CO2 injection site in Northern Michigan which is part of the DOE Midwestern Carbon Sequestration Project. The research team is led by Texas A&M University and includes Battelle as a subcontractor with support from Shell, Anadarko, Chevron and JX Nippon. A carbon dioxide (CO2) water-alternating-gas (WAG) pilot was conducted to gain insights into tertiary oil recovery potential via CO2 flood in the West Ranch Field as part of the Petra Nova project, the world’s largest post-combustion CO2 capture and utilization initiative. With a fluvial formation geology and large contrasts in permeability, this is a challenging and novel application of CO2 enhanced oil recovery (EOR). We build a predictive dynamic model of the subsurface that incorporates the multiphase and compositional data acquired during the pilot operation. The calibrated model is used for the carbon dioxide plume imaging. The study began with an initialization of the pilot sector model extracted from a calibrated full-field model. The pilot model calibration follows a two-step hierarchical workflow. First, we performed a large-scale update of the permeability distribution by integrating available bottomhole pressure and multiphase production data. In the second step, local permeability field is fine-tuned using a streamline-based method to match CO2 breakthrough times at the producers. The predictive capability of the calibrated model was verified through two blind validation tests: (1) the model showed good agreement with saturation logs acquired at two observation wells; and (2) the model reproduced the CO2 recovery as a fraction of the injected CO2. The use of seismic onset times has shown great promise for integrating near-continuous seismic surveys for updating geologic models. In this study, we analyze the impact of seismic survey frequency on the onset time approach aiming to extend the application of onset time to infrequent seismic surveys. In addition, we quantitatively examine the nonlinearity of the onset time method and compare it to the commonly used amplitude inversion method. We carry out a sensitivity analysis of seismic survey frequency based on the complete seismic survey data (over 175 surveys) of steam injection in a heavy oil reservoir (Peace River Unit) in Canada. Our results show that an adequate onset time map can be obtained from the infrequent seismic surveys by interpolation between seismic surveys as long as there is no change in the dominant underlying physics between the successive surveys. The study also shows that nonlinearity of the onset time method can be -smaller than that of the amplitude inversion method by several orders of magnitude. Application to the Brugge benchmark case shows that the onset time method obtains comparable permeability update as the traditional seismic amplitude inversion method with faster computation and improved convergence characteristics. We extend the streamline-based data integration approach to incorporate distributed temperature sensor (DTS) data using the concept of thermal tracer travel time. Then, a hierarchical workflow composed of evolutionary and streamline methods is employed to jointly history match the DTS and pressure data. Finally, CO2 saturation and streamline maps are used to visualize the CO2 plume movement during the sequestration process. The hierarchical workflow is applied to a carbon sequestration project in a carbonate reef reservoir within the Northern Niagaran Pinnacle Reef Trend in Michigan, USA. The monitoring data set consists of distributed temperature sensing (DTS) data acquired at the injection well and a monitoring well, flowing bottom-hole pressure data at the injection well, and time-lapse pressure measurements at several locations along the monitoring well. The history matching results indicate that the CO2 movement is mostly restricted to the intended zones of injection which is consistent with an independent warm-back analysis of the temperature data. In addition to employing simulation models and inverse methods for CO2 plume imaging, we also initialized a data-driven technology for detecting inter-well connectivity based on production and pressure data. Our machine-learning framework is built on the statistical recurrent unit (SRU) model and interprets well-based injection/production data into inter-well connectivity without relying on a geologic model. We test it on synthetic and field-scale CO2 EOR projects utilizing the water-alternating-gas (WAG) process. The validation of the proposed data-driven inter-well connectivity assessment is performed using synthetic data from simulation models where inter-well connectivity can be easily measured using the streamline-based flux allocation. The SRU model is shown to offer excellent prediction performance on the synthetic case. Despite significant measurement noise and frequent well shut-ins imposed in the field-scale case, the SRU model offers good prediction accuracy, the overall relative error of the phase production rates at most producers ranges from 10% to 30%. It is shown that the dominant connections identified by the data-driven method and streamline method are in close agreement. Texas A&M University, the lead organization in the project, was primarily responsible for the development of tomographic approaches for CO2 plume mapping in conjunction with distributed pressure, temperature and seismic onset time data. Battelle, as a subcontractor, was primarily responsible for the development of analytical and empirical methods for analyzing transient injection rate and pressure data from point/line sources such as injection and monitoring wells. An additional area of emphasis for Battelle was the use of machine learning for such tasks as inferring reservoir connectivity information from injection-production data, and identifying variable importance for machine learning-based proxy models developed from full-physics simulations. The two organizations also collaborated on the application of the tomographic inversion methodology for a field data set.

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