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DOE OSTI2024

Analysis on Evaluations of Monterey Bay Aquarium Research Institute’s Wave Energy Converter’s Field Data Using WEC-Sim and Gazebo: A Simulation Tool Comparison

Although many studies have validated wave energy converter (WEC) numerical models against scaled prototype experimental data, there remains a notable lack of validation using data from full-scale deployed WECs. This paper compares two numerical models of Monterey Bay Aquarium Research Institute’s Wave Energy Converter (MBARI-WEC), a two-body point absorber with an electro-hydraulic power take-off system (PTO). The models are implemented in WEC-Sim/Simscape and Gazebo Simulator. A statistical analysis of the models was performed, and field results were obtained to compare the models’ accuracy in predicting the RMS piston velocity, RMS motor speed, and mean electric power compared to field data for 56 observations across varying sea states. The Gazebo model demonstrated a closer agreement across all three parameters for a majority of the observations. When compared to the field data, the Gazebo and WEC-Sim models exhibited average mean electric power overestimations of 13% and 22%, respectively.

16 TIDAL AND WAVE POWER↗

DOE OSTI2025

Casing Annulus Monitoring of CO 2 Injection Using Wireless Autonomous Distributed Sensor Networks

Effective and secure carbon subsurface storage, involving the deep underground injection of CO 2 into geological formations where it is permanently trapped, is paramount to mitigating CO 2 emissions (Figure I). Ensuring the integrity of these storage sites and detecting potential leakage through the casing annulus necessitates robust monitoring. This work provides the first integrated demonstration of a wireless casing-annulus monitoring architecture that can operate in highly attenuating cement-brine environments relevant to CO 2 storage. This project focused on developing and validating a novel sensor system for integration with autonomous monitoring near the cement reservoir interface. The goal was a fully integrated Technology Readiness Level (TRL) 4/5 field validation of a distributed wireless intelligent sensor system providing real-time, direct subsurface formation measurements to enhance fluid movement monitoring in the cemented casing annulus. Achieving this objective required the development and integration of 1) wireless autonomous microsensor technology by California Institute of Technology (Caltech); 2) sensor packaging and emplacement technology by Research Triangle Institute (RTI); and 3) smart well completions using wireless active casing collars and NOV pipe by the Sandia National Lab (SNL). The collaboration with the Caltech team in this project aimed to develop millimeter-scale radio frequency identification (RFID) sensors capable of detecting CO 2 , pH, and/or methane levels. These sensors are engineered to be impervious to fluids, allowing them to be mixed with cement and installed within the casing annulus. They operate using RFID protocols at frequencies of 902–928 MHz for both power and communication. A Sandia National Laboratories’ team engaged their expertise in the development of a Smart Collar system designed for the wireless data collection from these RFID sensors embedded in the cement annulus and transmission of this information to the ground surface via IntelliPipe/IntelliServ NOV drill pipe. This is accomplished through inductive coupling at the collar, which facilitates data transfer through each segment of the pipe. Because the system cannot transmit a direct current signal to power the Smart Collar, both power and communication were implemented using alternating current and electromagnetic signals at varying frequencies. Furthermore, the developed microsensor technology had to be demonstrated and validated in comparison with reference transducer measurements in a field test site at The University of Texas at Austin (UT-Austin). Although the full sensor suite did not reach field-deployment readiness, the system-level integration achieved in this project establishes a validated pathway for future incorporation of advanced microsensors.

47 OTHER INSTRUMENTATION↗

DOE OSTI2025

Structure Prediction of Ionic Epitaxial Interfaces with Ogre Demonstrated for Colloidal Heterostructures of Lead Halide Perovskites

Colloidal epitaxial heterostructures are nanoparticles composed of two different materials connected at an interface, which can exhibit properties different from those of their individual components. Combining dissimilar materials offers exciting opportunities to create a wide variety of functional heterostructures. However, assessing structural compatibility–the main prerequisite for epitaxial growth–is challenging when pairing complex materials with different lattice parameters and crystal structures. This complicates both the selection of target heterostructures for synthesis and the assignment of interface models when new heterostructures are obtained. Here, we demonstrate Ogre as a powerful tool to accelerate the design and characterization of colloidal heterostructures. To this end, we implemented developments tailored for the high-efficiency prediction of epitaxial interfaces between ionic/polar materials, which encompass most colloidal semiconductors. These include the use of pre-screening candidate models based on charge balance at the interface and the use of a classical potential for fast energy evaluations, with parameters automatically calculated based on the input bulk structures. These developments are validated for perovskite-based CsPbBr 3 /Pb 4 S 3 Br 2 heterostructures, where Ogre produces interface models in excellent agreement with density functional theory and experiments. Furthermore, we use Ogre to rationalize the templating effect of CsPbCl 3 on the growth of lead sulfochlorides, where perovskite seeds induce the formation of Pb 4 S 3 Cl 2 rather than Pb 3 S 2 Cl 2 due to better epitaxial compatibility. Finally, combining Ogre simulations with experimental data enables us to unravel the structure and composition of the hitherto unsolved CsPbBr 3 /Bi x Pb y S z interface, and to assign a structure to several other reported metal halide- and oxide-based interfaces. The Ogre package is available on GitHub or via the OgreInterface desktop application, available for Windows, Linux, and Mac.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Focused Ion Beam Tomography of Alloy 617 Corroded in Molten Chloride Salt

Materials qualification of reactor structural materials is a critical step in rapid implementation of advanced nuclear reactor technologies, particularly to assess the corrosion performance in these designs. Accelerated qualification of reactor structural materials requires incorporating powerful computational toolsets, such as phase field modelling in the Multiphysics Object-Oriented Simulation Environment (MOOSE) framework, to predict the evolution of structural materials due to corrosion. Accordingly, computational toolsets will require experimental data generated at appropriate length scales to validate accuracy. Focused ion beam (FIB) provides a high degree of control over manipulation of materials for analytical purposes, including capturing data on the evolution in the microstructure and elemental composition of materials at the mesoscale, an appropriate length scale for phase field modelling of intergranular diffusion phenomena using the MOOSE framework. For instance, the FEI Helios G4 UX dual beam plasma FIB microscope at the Irradiated Materials Characterization Laboratory (IMCL) is capable of backscatter diffraction (EBSD) and energy-dispersive x-ray spectroscopy (EDS) documenting the evolution in the microstructure and elemental composition, respectively. The Helios can perform EDS and EBSD three-dimensionally (3D) using tomography, which is then combined using different software packages to visualize 3D volumes correlating elemental composition to microstructural data. The purpose of this investigation was to develop a streamlined characterization and data processing workflow for 3D tomography studies on the FEI Helios G4 plasma FIB. The investigation is segmented into three parts: 1) Optimizing the data collection workflow, 2) identifying appropriate data processing and visualization software (i.e. DREAM.3D, MIPAR, and VGStudioMax), and 3) establishing an infrastructure for public release. The optimization of the data collection workflow is in collaboration with members of the U220 department to setup formal training on the tomography operation of the G4, through ThermoFisher Scientific, and exploring DREAM.3D, MIPAR, and VGStudioMax data processing/visualization software packages. VGStudioMax currently demonstrates the most promise for future use. Optimization of the data collection and processing workflow is still ongoing. A collaboration with INL High Performance Computing (HPC) established an open-source license for expediting the public release of FIB tomography datasets through HPC. FIB tomography data generated by the G4 will provide comprehensive data for validating 3D phase field mesoscale modelling tools within the MOOSE framework for accelerated qualification of reactor structural materials.

Copeland-Johnson, Trishelle↗

DOE OSTI2025

Water Mass Transformation Budgets in Finite‐Volume Generalized Vertical Coordinate Ocean Models

Water Mass Transformation (WMT) theory provides conceptual tools that in principle enable innovative analyses of numerical ocean models; in practice, however, these methods can be challenging to implement and interpret, and therefore remain under-utilized. Our aim is to demonstrate the feasibility of diagnosing all terms in the water mass budget and to exemplify their usefulness for scientific inquiry and model development by quantitatively relating water mass changes, overturning circulations, boundary fluxes, and interior mixing. We begin with a pedagogical derivation of key results of classical WMT theory. We then describe best practices for diagnosing each of the water mass budget terms from the output of Finite-Volume Generalized Vertical Coordinate (FV-GVC) ocean models, including the identification of a non-negligible remainder term as the spurious numerical mixing due to advection scheme discretization errors. We illustrate key aspects of the methodology through the analysis of a polygonal region of the Greater Baltic Sea in a regional demonstration simulation using the Modular Ocean Model v6 (MOM6). We verify the convergence of our WMT diagnostics by brute-force, comparing time-averaged (“offline”) diagnostics on various vertical grids to timestep-averaged (“online”) diagnostics on the native model grid. Finally, we briefly describe a stack of xarray-enabled Python packages for evaluating WMT budgets in FV-GVC models (culminating in the new xwmb package), which is intended to be model-agnostic and available for community use and development.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

Myna: Connecting powder bed fusion build data to simulation tools for digital twin applications

Additive manufacturing (AM), as a digital process, can generate a detailed digital thread linking a part’s design and manufacturing to its operational performance. As AM systems advance, an increasing amount of process data is stored in manufacturing databases. In principle, this data can be utilized by simulation-based digital twin approaches, such as real-time process control and asynchronous post-processing guidance. However, few tools currently exist for systematically integrating digital thread data with computational tools. Here, in this study, we propose a software package, called Myna, for connecting data from powder bed fusion processes to simulation tools. The utility of such a platform is demonstrated using build data from the Oak Ridge National Laboratory Manufacturing Demonstration Facility “Peregrine v2023-10” public dataset to automatically configure and run 54 semi-analytical 3DThesis melt pool simulations, 78 numerical Additive FOAM melt pool simulations, and 3 ExaCA microstructure simulations. The simulated, spatially registered microstructures are then compared directly with electron backscatter diffraction characterization of the corresponding as-built part locations. The resulting simulated microstructure showed variation as a function of process parameters, particularly stripe width; however, the experimental data had little variation between the microstructure texture and grain size resulting from different processing conditions. Analysis of the discrepancies suggest that it is possible a two-phase ferritic-austenitic solidification model is needed to accurately predict grain size and texture for certain stainless steel 316L feedstock compositions under powder bed fusion conditions, providing direction for future research. As illustrated here, due to the number and complexity of the simulations involved in AM process-structure–property predictions, automated methods to connect process data and simulations will remain necessary tools for testing hypotheses and implementing digital twin applications.

Knapp, Gerald L. [Oak Ridge National Laboratory (O↗

DOE OSTI2026

New perspectives on materials and device dynamics using time-resolved full-field diffraction X-ray imaging

Understanding how materials evolve during synthesis, processing, or device operation requires experimental access to structural dynamics across wide ranges of length and time scales, often in bulk samples or even within packaged devices. Time-resolved full-field diffraction X-ray microscopy has recently emerged as a powerful way to meet this need by combining the penetration and structural sensitivity of X-ray diffraction with objective-lens-based magnification, sensitive high-resolution X-ray imaging detectors, and pump-probe and real-time imaging strategies. Advances in full-field X-ray diffraction microscopy, often termed dark-field X-ray microscopy (DFXM), enable simultaneous imaging of extended fields of view while retaining crystallographic selectivity. Time-resolved DFXM promises to enable advances in materials processing and dynamics, electrochemical and photochemical processes, and the design of electronic devices. This Perspective summarizes the key instrumental concepts that define the performance of these methods, including the choice of imaging optics, detector considerations, and the impact of source time structure at synchrotron light sources and X-ray free-electron lasers (XFELs). We discuss the simultaneous use of complementary imaging modes that are increasingly used in practice. The early demonstrations of the potential of time-resolved DFXM include real-time defect and grain-boundary dynamics during metal annealing, stroboscopic imaging of functional devices with high strain sensitivity, and ultrafast pump-probe implementations at XFELs that directly visualize acoustic-wave propagation and energy dissipation in bulk crystals.

Dark-field X-ray microscopy↗

DOE OSTI2026

WHONDRS River Corridor Surface Water Metabolites and Geochemistry from Global Sites

This dataset supports a broader study examining the character of organic matter that may be delivered to subsurface sediments via hydrologic exchange. To implement the global survey, free stream sampling kits were provided to interested volunteers throughout the world. Samples were collected with minimal constraints in terms of location, but following strict protocols, and shipped for metabolomic analysis via Fourier transform ion cyclotron resonance mass spectrometry (FTICR-MS). In addition, basic geochemistry analyses (e.g., dissolved organic matter concentration) were conducted, standardized photos of each field system were taken, and extensive metadata were captured. Sampling began in 2018 and is ongoing as of 2025. This dataset is comprised of one folders of field photos, one folder of raw Fourier transform ion cyclotron resonance mass spectrometry (FTICR-MS) data, and one main data folder containing (1) file-level metadata; (2) data dictionary; (3) field metadata; (4) readme; (5) international generic sample number (IGSN) mapping file; (6) field protocol; and (7) a subfolder with sample data. The sample data subfolder contains (1) surface water dissolved organic carbon (DOC, measured as non-purgeable organic carbon, NPOC) data and averages; (2) methods codes; (3) surface water FTICR methods; and (4) a subfolder of 12 Tesla (12T) FTICR-MS data. This folder contains three subfolders, one containing the.xml files, one containing the CoreMS output files, and the other containing instructions and scripts for processing the files in CoreMS (https://github.com/EMSL-Computing/CoreMS). All files are .csv, .pdf, .R, .xml, .html, .Rmd, .py, .cal, .json, .jpg, .jpeg, or .png. For details on how to navigate data packages generated by this project, see https://data.ess-dive.lbl.gov/portals/PNNLRiverCorridorSFA/About.

Biogeochemistry↗

DOE OSTI2026

Rapid Evaluation Framework for the CMIP7 Assessment Fast Track

As Earth system models (ESMs) grow in complexity and in volume of output data, there is an increasing need for rapid, comprehensive evaluation of their scientific performance. The upcoming Assessment Fast Track for the Seventh Phase of the Coupled Model Intercomparison Project (CMIP7) will require expeditious response for model analyses designed to inform and drive integrated Earth system assessments. To meet this challenge, the Rapid Evaluation Framework (REF), a community-driven platform for benchmarking and performance assessment of ESMs, was designed and developed. The initial implementation of the REF, constructed to meet the near-term needs of the CMIP7 Assessment Fast Track, builds upon four disparate community evaluation and benchmarking tools that are coupled together using the Coordinated Model Evaluation Capabilities (CMEC) framework. The REF runs within a containerized workflow for portability and reproducibility and is aimed at generating and organizing diagnostics covering a variety of model variables. The REF leverages well documented observational datasets to provide assessments of model fidelity across a collection of diagnostics. All diagnostics were identified and selected with community involvement and consultation. Operational integration with the Earth System Grid Federation (ESGF) will permit automated execution of the REF for selected diagnostics as soon as model output data are published on ESGF by the originating modeling centers. The REF is designed to be portable across a range of current computational platforms to facilitate use by modeling centers for assessing the evolution of model versions or gauging the relative performance of CMIP simulations before being published on ESGF. When integrated into production simulation workflows, results from the REF provide immediate quantitative feedback that allows model developers and scientists to quickly identify model biases and performance issues. After the REF is released to the community, its subsequent development and support will be prioritized by an international consortium of scientists and engineers, enabling a broader impact across Earth science disciplines. For instance, the REF will facilitate improvements to models and will enhance confidence in model projections through process-based selection of models based on their performance with respect to observations. Production of reproducible diagnostics and community-based assessments are key features of the REF. Furthermore, providing interoperability with existing evaluation packages assures that contributions from previous community efforts will be available for use in future model intercomparison projects.

Hoffman, Forrest [ORNL] (ORCID:0000000158024134)↗

DOE OSTI2024

Distributed Magnetic Field and Temperature Monitoring for Superconducting Radio Frequency Cavities

The overall objective of the proposed Phase I program was to design, construct and demonstrate a fiber optic sensing system capable of providing temperature and magnetic field measurements with an enhanced spatial resolution that can be implemented over a large surface area (cryomodules) to survey superconducting radio frequency cavities and magnets. A magnetic field sensor capable of detecting fluxes on the order of 1 μT is required to detect the distribution of trapped flux on the cavity surface. A unique distributed magnetic field sensor was successfully designed and constructed to demonstrate the detection of magnetic fluxes less than 500 nT. The sensor leveraged the ultra-high sensitivity of Sentek’s picoDAS to measure the magnetostriction induced vibrations in a commercially available Metglas 2605 SC ribbon that was in physical contact with sensing fiber. Static magnetic fields were detected by applying an alternating current a copper wire proximate to the Metglas 2605SC ribbon to create an AC bias magnetic field. In an alternative approach, an AC bias magnetic field was applied to a special magnetic field sensing fiber with Metglas 2605SC cladding successfully detect a magnetic field flux of a 3 μT. Exhaustive testing was performed to characterize the dependency of sensor response on the direction of the applied magnetic field. Although the special sensing fiber based magnetic field sensor did not exhibit an observable dependence on the direction of the magnetic field, the Metglas 2605SC ribbon sensor exhibited a clear directional dependence. A wide variety of polymer materials were evaluated to enhance the temperature response of an FBG based sensor at cryogenic temperatures. The processing and performance challenges provided the motivation to develop a new simple cryogenic temperature sensor that uses a commercially available fiber optic splice protector. The EVA hot melt tube that becomes adhered to the optical fiber and the polyolefin outer tube that shrinks upon heating in the fusion splicer heater provide the high thermal expansion coefficient necessary to impart a significant strain on the FBG when exposed to cryogenic temperatures. The temperature sensitivity (Δ𝜆𝐵𝑟𝑎𝑔𝑔~ 62 𝑝𝑝𝑚/℃) of the FBG-based sensor was on par with the best reported to date. The simple design, use of readily available cost-effective materials, and well-established processing techniques lends this approach to the creation of hundreds to thousands of temperature sensors on one single optical fiber length. The inherently small form factor also allows for co-location with the distributed magnetic field sensor. In preparation for field testing of the prototype sensing system at the Jefferson Labs in potential Phase II program, several different cable designs were evaluated to package the sensors. The preliminary successful demonstration of fully functional sensing cables provides the foundation for subsequent development efforts to advance the Technology Readiness Level of the technology. The technical feasibility of the proposed approach was successfully demonstrated in this Phase I effort.

43 PARTICLE ACCELERATORS↗