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DOE OSTI2025

Enhancing 2D hydrodynamic flood models through machine learning and urban drainage integration

Two-dimensional hydrodynamic flood models are commonly employed for simulating flood extent and inundation depth. However, the influence of urban drainage network (UDN) is frequently overlooked in these models, potentially compromising their accuracy. Furthermore, the expensive computational costs and longer processing times make them challenging for large-scale hydrodynamic simulation. To address these challenges, this paper develops a machine learning (ML)-driven emulator for an open-source flood model, the Two-dimensional Runoff Inundation Toolkit for Operational Needs (TRITON). A TRITON-ML Emulator (TR-Emulator) that utilizes Convolutional Long Short-Term Memory is developed to capture the spatiotemporal features of flood events based on the outputs from TRITON. We further enhance the emulator by integrating UDN parameters (TR-UDN), such as the flow capacity of drainage pipes, pipe size, and pipe length, via an ML stacking technique to improve the water surface elevation (WSE) simulation. Hurricane Harvey 2017 in Houston, TX is used as the case study. We compare WSE results from TRITON, TR-Emulator, TR-UDN, and the United States Geological Survey (USGS) observations to evaluate the performance of these models. The results indicate that the TR-Emulator effectively replicates the WSE simulated by TRITON. Additionally, TR-UDN performs well in capturing WSE patterns and peak flows, aligning more closely with USGS observations, except in areas with milder slopes where conveyance discrepancies are observed. We further test the generalizability of our ML-based models using another smaller event. This paper shows that the TR-Emulator is effective for users and engineers to emulate a 2D hydrodynamic model, and the enhanced version of the TR-Emulator, TR-UDN, can be an efficient tool for predicting WSEs during urban flooding.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Wyoming CarbonSAFE: Advancing Commercialization of Low-Carbon Energy Technologies in Fossil-Rich Wyoming

Wyoming’s Powder River Basin (PRB) is the most prolific coal producer and exporter in the United States and the State of Wyoming’s largest oil-producing basin. In addition to being a leading energy producer, the PRB is the site of research programs whose aim is to develop and integrate low-carbon technologies into existing fossil fuel energy industries. Much of the PRB’s low-carbon research is focused around Dry Fork Station (DFS), which is the newest coal-fired power station in the western US. Currently, DFS hosts five carbon capture projects, including pilot-scale capture projects that utilize different capture technologies and a full front-end engineering and design (FEED) study, a commercial CO 2 pipeline for nearby CO 2 -enhanced oil recovery industry, and is also co-located with the Wyoming Integrated Test Center, which is a host facility for unconventional carbon utilization research (i.e. flue gas carbon-to-products innovations). DFS is also the host site for the Wyoming CarbonSAFE project. Wyoming CarbonSAFE, funded by the Department of Energy/National Energy Technology Laboratory, is a multi-phased program (currently in Phase II) whose core objective is developing and validating storage sites within a complex capable of storing 50 million metric tonnes of CO 2 over a 30 year project period using carbon capture, utilization and storage (CCUS). This paper will provide an overview of the project to-date, showing that CarbonSAFE goals are achievable with respect to geologic, environmental, regulatory, CO 2 source and economic conditions, and why the State of Wyoming offers one of the more favorable environments to advance the commercialization studies. In 2019, the project team designed and completed a ~10,000 foot stratigraphic test well just south of DFS. From this well, the team collected over 600 feet of core, fluid samples from target injection zones, and a full petrophysical log suite. In addition, legacy 2D seismic lines were acquired and a 3D seismic survey was acquired in the fall of 2020. The objective of these field activities has been to identify and characterize target storage reservoirs and associated caprock. This complex has several reservoirs that could meet commercial injection goals, and over 4000 feet of associated caprock. Simulations of site performance suggest that stacked injection provides the most effective storage strategy, and would necessitate several sites within the greater complex to meet final project injection goals. Other work within this project includes the development of a business-case around proximal fields with CO 2 -enhanced oil recovery potential and existing tax credits, assessment of regulatory conditions, including pore space ownership and Class VI injection well permitting requirements, implementation of a robust public outreach Electronic copy available at: https://ssrn.com/abstract=3821220 GHGT-15 McLaughlin 2 program, and surface site characterization activities that have focused on environmental factors. In the PRB and at DFS, the State of Wyoming and other entities have made carbon management a priority of its future energy industry by providing a regulatory and business framework that is favorable to advancing these technologies. These endeavors will become more realistic with the successful implementation of Wyoming CarbonSAFE, and its ability to secure and validate commercial-scale CCUS at the center of Wyoming’s premier low-carbon research efforts.

McLaughlin, Fred↗

DOE OSTI2020

Quantum anomalous Hall effect in two-dimensional magnetic insulator heterojunctions

Abstract Recent years have witnessed tremendous success in the discovery of topological states of matter. Particularly, sophisticated theoretical methods in time-reversal-invariant topological phases have been developed, leading to the comprehensive search of crystal database and the prediction of thousands of topological materials. In contrast, the discovery of magnetic topological phases that break time reversal is still limited to several exemplary materials because the coexistence of magnetism and topological electronic band structure is rare in a single compound. To overcome this challenge, we propose an alternative approach to realize the quantum anomalous Hall (QAH) effect, a typical example of magnetic topological phase, via engineering two-dimensional (2D) magnetic van der Waals heterojunctions. Instead of a single magnetic topological material, we search for the combinations of two 2D (typically trivial) magnetic insulator compounds with specific band alignment so that they can together form a type-III broken-gap heterojunction with topologically non-trivial band structure. By combining the data-driven materials search, first-principles calculations, and the symmetry-based analytical models, we identify eight type-III broken-gap heterojunctions consisting of 2D ferromagnetic insulators in the MXY compound family as a set of candidates for the QAH effect. In particular, we directly calculate the topological invariant (Chern number) and chiral edge states in the MnNF/MnNCl heterojunction with ferromagnetic stacking. This work illustrates how data-driven material science can be combined with symmetry-based physical principles to guide the search for heterojunction-based quantum materials hosting the QAH effect and other exotic quantum states in general.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Phase Picking Beyond Local Distances: Where Waveform Filtering Still Matters for Deep Learning Models

Waveform filtering is a standard step in traditional seismic phase picking but often receives little attention in deep learning workflows, where models are typically trained on raw or minimally processed waveforms. Although this strategy performs well for local events, we show that performance can degrade substantially at regional distances. To address this limitation, we introduce two ways to incorporate multiband-filtered waveforms into deep learning phase pickers. The stacking approach concatenates filtered inputs along the channel dimension, while the branching approach processes each frequency band through a dedicated network branch before feature fusion. Both approaches can substantially improve performance across epicentral distances of 0° to 20°, but their effectiveness depends strongly on the selected frequency bands. Tests with multiple filter banks show that filter-bank design should be treated as part of model optimization rather than as a fixed preprocessing choice. Grad-CAM analysis of the branching model indicates that band importance varies among waveform samples and across training realizations, with only a weak overall preference for the 0.25 to 0.5 Hz band. These results show that no single filter band is consistently optimal and demonstrate that explicit feature engineering remains valuable for robust deep learning-based seismic phase picking.

58 GEOSCIENCES↗

DOE OSTI2020

Highly reliable stacked white organic light emitting device

An organic light emitting device (OLED) is provided that includes a cathode and an anode; a blue emitting layer; and at least two hybrid red/green emitting layers. One of the at least two hybrid red/green emitting layers is a cathode side, red/green emitting layer that is disposed between the cathode and the blue emitting layer. The second of the at least two hybrid red/green emitting layers is an anode side, red/green emitting layer that is disposed between the blue emitting layer and the anode. The OLED emits white light.

42 ENGINEERING↗

DOE OSTI2024

Engineering 3D Floquet Codes by Rewinding

Floquet codes are a novel class of quantum error-correcting codes with dynamically generated logical qubits arising from a periodic schedule of noncommuting measurements. We utilize the interpretation of measurements in terms of condensation of topological excitations and the rewinding of measurement sequences to engineer new examples of Floquet codes. In particular, rewinding is advantageous for obtaining a desired set of instantaneous stabilizer groups on both toric and planar layouts. Our first example is a Floquet code with instantaneous stabilizer codes that have the same topological order as the three-dimensional (3D) toric code(s). This Floquet code also exhibits a splitting of the topological order of the 3D toric code under the associated sequence of measurements, i.e., an instantaneous stabilizer group of a single copy of the 3D toric code in one round transforms into an instantaneous stabilizer group of two copies of the 3D toric code up to nonlocal stabilizers in the following round. We further construct boundaries for this 3D code and argue that stacking it with two copies of the 3D subsystem toric code allows for a transversal implementation of the logical non-Clifford controlled-controlled- Z gate. We also show that the coupled-layer construction of the X-cube Floquet code can be modified by a rewinding schedule such that each of the instantaneous stabilizer codes is finite depth equivalent to the X-cube model up to toric codes; the X-cube Floquet code exhibits a splitting of the X-cube model into a copy of the X-cube model and toric codes under the measurement sequence. Our final 3D example is a generalization of the 2D Floquet toric code on the honeycomb lattice to three dimensions, which has instantaneous stabilizer codes with the same topological order as the 3D fermionic toric code. Published by the American Physical Society2024

Physics↗

NASA NTRS2003

Columbia Accident Investigation Board. Volume One

The Columbia Accident Investigation Board's independent investigation into the February 1, 2003, loss of the Space Shuttle Columbia and its seven-member crew lasted nearly seven months. A staff of more than 120, along with some 400 NASA engineers, supported the Board's 13 members. Investigators examined more than 30,000 documents, conducted more than 200 formal interviews, heard testimony from dozens of expert witnesses, and reviewed more than 3,000 inputs from the general public. In addition, more than 25,000 searchers combed vast stretches of the Western United States to retrieve the spacecraft's debris. In the process, Columbia's tragedy was compounded when two debris searchers with the U.S. Forest Service perished in a helicopter accident. This report concludes with recommendations, some of which are specifically identified and prefaced as 'before return to flight.' These recommendations are largely related to the physical cause of the accident, and include preventing the loss of foam, improved imaging of the Space Shuttle stack from liftoff through separation of the External Tank, and on-orbit inspection and repair of the Thermal Protection System. The remaining recommendations, for the most part, stem from the Board's findings on organizational cause factors. While they are not 'before return to flight' recommendations, they can be viewed as 'continuing to fly' recommendations, as they capture the Board's thinking on what changes are necessary to operate the Shuttle and future spacecraft safely in the mid- to long-term. These recommendations reflect both the Board's strong support for return to flight at the earliest date consistent with the overriding objective of safety, and the Board's conviction that operation of the Space Shuttle, and all human space-flight, is a developmental activity with high inherent risks.

SPACE SHUTTLE COLUMBIA↗

DOE OSTI2023

Sensitivity analysis of a layered piezoelectric system using ZFEM

The complex variable finite element method (ZFEM) is a numerical technique which aims to find the partial derivatives of the independent variables with respect to variation in dependent parameters declared in the physics. This is done by combining the complex Taylor series expansion within the weak formulation of the governing equation in a coupled system of linear equations forming a complex valued block matrix given by the Cauchy–Riemann matrix representation. In this work, two-dimensional linear first-order elements have been implemented in ZFEM to predict the design derivatives of the mechanical displacement field and the voltage potential field for a layered piezoelectric system in a steady-state study with Dirichlet boundary condition applied at the top and bottom edges of the geometry. This approach allows the standard FEM solution to quantify the sensitivity of the mechanical displacement and voltage potential fields with respect to small variations in the material properties through the information obtained from the computation of the derivatives. The domain is formed by a layered body with PZT-4 and PZT-5 stacked together. For result verification, the numerical solution obtained with ZFEM was compared to results from a commercial FEM package and the solution from the imaginary part was compared to the exact solution of a well-known benchmark problem. In conclusion, comparison of the results showed good agreement for both the real and imaginary parts of the solution and the largest sensitivities were found in PZT-5 specifically in C 13 , C 33 , and ε 33 .

42 ENGINEERING↗

DOE OSTI2025

Reversible Physical Gelation of Thermotropic Liquid Crystals Driven by Nanoplate Self-Assembly

Physically gelled soft materials, driven by the self-assembly of low-molecular-mass gelators (LMGs), have emerged as a platform for designing advanced gels that exhibit reversible gelation and property tunability. Liquid crystal (LC) gels are of great interest due to their supramolecular orderings as gel hosts and their enhanced electro-optical properties. In this study, we demonstrate the physical gelation of a nematic LC driven by nanoplate self-assembly, expanding the concept of gelators from small molecules to nanoparticles. These nanoplates are functionalized with promesogenic ligands and form a fibrillar network in LCs with face-to-face interplate stacking, resembling LMGs. The critical gelation volume fraction in the tilt test is only 0.14 v %, comparable to values reported for LMGs. Rheological analyses confirm viscoelastic properties characteristic of gelation. In situ small-angle X-ray scattering (SAXS) characterizes the formation of nanoplate networks in the LC with decreasing temperature, wherein LC mesogens become trapped in pores. Molecular dynamics (MD) simulations reveal that the interaction between ligand-coated nanoplates and LC-forming mesogens induces a multidomain LC structure, increasing friction between LC domains and stabilizing the gel. This study establishes direct relationships among molecular interactions, nanostructures, and mechanical properties in physically gelled LCs. In conclusion, the findings inspire the future gelator design of both LMGs and nanoplates, with potential applicability in bioscaffold engineering and liquid crystalline nanocomposites.

36 MATERIALS SCIENCE↗

DOE OSTI2021

A Transformational Natural Gas Fueled Dynamic SOFC for Data Center in-Rack Power (Final Technical Report)

Data centers consume 250TWh or 1% of global electricity use in 2019. This electricity demand is expected to grow exponentially in the future. The current data center power supply relies on electric grids with diesel engines and batteries as backup; the latter is critically important because a sudden loss of power could erase crucial data, causing catastrophic economic loss. However, such a double protection architecture is costly, inefficient and polluting. In search for better in-rack power system, fuel-cell based generators have recently emerged as a promising alternative to diesel engines and batteries because of its potential to be more cost-effective, more efficient and less polluting. Among many types of fuel cells, solid oxide fuel cells stand out to be a front runner because of their ability to directly operate on natural gas that has an existing infrastructure. However, there are several critical challenges facing SOFC generators to meet the rigorous power requirements of data centers: high cost, poor reliability and more importantly, slow response to the datacenters’ dynamic load change. The unexpected overload conditions in data centers can cause fuel starvation; the latter can initiate microcracks in the anode structure, thus jeopardizing the lifetime of the SOFC generator. The current efforts to increase transient power capabilities of traditional SOFCs and therefore protect SOFC stacks from internal damage during transient loading, rely primarily upon mathematical algorithms. One of the challenges to these control methodologies is the physical limitations of the fuel delivery system such as slow response of mass flow controllers to fast power demand.

30 DIRECT ENERGY CONVERSION↗

DOE OSTI2021

Role-Based Access Control for Distributed Energy Resources v.1.0

The Role-Based Access Control (RBAC) for Distributed Energy Resources (DER) software is an automated and transparent stack for RBAC administrators to interact with RBAC policy. The package includes demonstrations of centralized and decentralized RBAC implementation. Both include simulated DER entities that are stored automatically in a centralized Lightweight Directory Access Protocol (LDAP) server. It also includes a REST-API to serve the HTTP requests of the RBAC administrators. A complete front-end is included to serve the users' needs. This software may be used by industry (DER vendors/utilities) as well as the research community to determine if a centralized or decentralized solution fits better the needs of an RBAC model in a DER environment. Additionally, parts of this software may be useful for developing implementations for specific needs. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525. SAND2021-8292 O

Johnson, Jay↗

DOE OSTI2024

Lateral Confinement in 2D Nanoplatelets: A Strategy to Expand the Colloidal Quantum Engineering Toolbox

Among colloidal nanocrystals, 2D nanoplatelets offer a unique set of properties with exceptionally narrow luminescence and low lasing thresholds. Furthermore, their anisotropic shape expands the playground for the complex design of heterostructures where spectra but also scattering rates can be engineered. A challenge that still remains is to combine shell growth which makes NPLs stable, with spectral tunability. Indeed, most reported shelled nanoplatelets end up being red emitters due to a loss of quantum confinement. Here, the combination of both lateral and in-plane confinements within a single heterostructure is explored. A CdS/CdSe/CdS/CdZnS core–crown–crown shell structure that enables yellow emission is grown and that is responsive to a large range of excitation including visible photons, X-ray photons, electron beams, and electrical excitations. k.p simulations predict that emission tunability of up to several 100 s of meV can be obtained in ideal structures. This material also displays stimulated emission resulting from bi-exciton emission with a low threshold. Once integrated into an LED stack, this material is compatible with sub-bandgap excitation and exhibits high luminance. Scaling of the electroluminescence properties by downsizing the pixel size is also investigated.

2D materials↗

DOE OSTI2023

Field Laboratory for Emerging Stacked Unconventional Plays in Central Appalachia

The goal of the Field Laboratory for Emerging Stacked Unconventional Plays (ESUP) in Central Appalachia project was to investigate and characterize the resource potential for multi-play production of emerging unconventional reservoirs in Central Appalachia. Project activities included drilling, logging and coring of a vertical characterization well drilled to basement to approximately 15,000 feet in depth. The data from drilling and well logs as well recovered core samples were used by the research team to support characterization of the geology and potential pay zones within the Nora Gas Field of southwestern Virginia and the greater Central Appalachian Basin. This project was led by Dr. Nino Ripepi of the Virginia Center for Coal and Energy Research (VCCER) in close collaboration with EnerVest Operating LLC (EnerVest). VCCER is housed in the Department of Mining and Minerals Engineering at Virginia Tech and was created by an Act of the Virginia General Assembly on March 30, 1977, as an interdisciplinary study, research, information, and resource facility for the Commonwealth of Virginia. EnerVest is a top tier, low-cost oil and natural gas company with a long history of traditional operating relationships with institutional investors as well as public and private companies. This report summarizes two major research activities: 1) Log and Core Analysis and 2) Numerical Modeling. Core analysis comprises the characterization efforts of the ESUP Field Laboratory and includes a discussion of the well logs run in the deep characterization wells, an initial analysis of those, the number, size and location of cores recovered, core testing and analysis done to date as well as plans for future analysis. Numerical modeling is comprised of seven major modeling efforts, including (1) Multiphysics shale transport modeling work, (2) the developed in-house compositional simulator studies, (3) reservoir modeling studies using GEM software, (4) fracture modeling work using EFRAC3D software and (5) numerical modeling efforts with ABAQUS software, (6) Numerical modeling efforts using FLAC3D and PFC3D, and (7) Automatic Machine Learning (AutoML) Studies.

02 PETROLEUM↗

DOE OSTI2024

CCSI Toolset 3.20 Release

CCSI Toolset 3.20 Release Highlights Minimum Viable Product surrogate plugin was added for creating Machine Learning/Artificial Intelligence models. Corresponding documentation was added for the plugin. Sequential Design of Experiments plots were updated to eliminate an issue with the window stack ordering upon closure of the plots. Support for Python 3.7 was removed. Documentation was improved by adding new mandatory section to the ReadTheDocs configuration and adding installation instructions back for NLOpt. TurbineLite was updated to 3.0.0, which is compatible with SimSinter 3.0.0. The developer environment was updated and 32-bit support was removed. SimSinter was updated to 3.0.0. This version removed gPROMS support and included security updates.

AS↗

DOE OSTI2023

Intermediate Temperature Single Component Electrolysis Cell

This project aims at demonstrating a fundamentally new approach towards electrochemical hydrogen production using a single component cell design. Conventional electrolyzer cells consist of a stack of layers (oxygen and fuel electrodes, electrolyte layer) that require multiple processing steps and add to the fabrication cost and complexity. Here we explore the viability of a single-layer electrolyzer device based on the single-layer SOFC concepts described in literature (Asghar et al, 2020). The single layer material is a composite of ionic conductor and catalytic material consisting of ceria doped with Gd and Sm co-processed with CuFe 2 O 4 .

08 HYDROGEN↗

NASA NTRS2026

Smart Process Planning for Automated Fiber Placement

Many industries, including aerospace, automotive, wind energy, maritime, and sporting goods, rely on strong, lightweight materials called composites. These materials are made by layering fibers, which can come in the form of narrow strips or wider sheets, and setting them in a polymer matrix. One of the most advanced ways to make these parts is through automated fiber placement, where a machine lays down the fibers in precise patterns. This method can create very efficient and strong designs, but it is complex, expensive, and often depends heavily on the experience of skilled engineers. Today, the design, manufacturing, and inspection stages of composite production are usually handled separately. This separation means that important information, such as how a part will be built or what defects might occur, is not always shared between stages. As a result, parts may not be as lightweight, strong, or defect-free as possible, and the process can take longer and cost more. This research develops a smart process planning system that connects design, manufacturing, and inspection into one continuous process. Built as software that works with existing tools, the system can automatically plan how the fibers are placed, predicting and reducing defects while improving both manufacturability and strength. The system optimizes not only individual layers but also how defects are distributed across all layers, preventing them from stacking up in ways that weaken the final part. It also uses inspection results from completed parts to improve future designs, creating a feedback loop where each stage informs the others. The system was tested by designing a composite panel using this new approach and comparing it to a panel made with state-of-the-art manual planning methods. The results showed that the system could intentionally control where defects appeared and increase the efficiency of the planning process. By unifying design, manufacturing, and inspection, this research shows a way to make advanced composite manufacturing more efficient, consistent, and cost-effective. This approach lowers the barrier to using automated fiber placement and opens the door for its wider adoption not only in aerospace but also in industries such as automotive, wind energy, maritime, and sporting goods, where strong and lightweight structures are essential.

Computer-Aided Process Planning↗

DOE OSTI2022

Effects of Fe atoms on hardening of a nickel matrix: Nanoindentation experiments and atom-scale numerical modeling

Significant hardening effect due to Fe concentrations in Ni-based alloys with face-centered-cubic structure has been studied by using a combined experimental and atomistic-based computational approach via nanoindentation tests. The obtained experimental load–displacement data for the [0 0 1] crystal orientation reached a qualitative good agreement with molecular dynamics simulations results, leading to strong evidence that the main strengthening factors are associated to sluggish dislocation diffusion, reduced defect sizes and the nucleation of tetrahedral stacking faults. Here, interstitial type prismatic dislocation loops mainly formed by $\frac{1}{6}$$\langle$1 1 2$\rangle$ Shockley dislocations are nucleated during the loading process, where their interaction leads to the formation of pyramidal shaped stacking fault which are mainly created by $\frac{1}{3}$$\langle$1 0 0$\rangle$ Hirth dislocations lines. Observing both types of defects coexisting in the same plastic deformation zone by both approaches. Reported mechanical data, measured experimentally and interpreted numerically, are also in accordance with microstructural SEM and TEM investigations.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Basin-scale study of CO 2 storage in stacked sequence of geological formations

Commercial scale decarbonization through carbon capture and storage may likely involve many CO 2 storage projects located in close proximity. The close proximity could raise concerns over caprock integrity associated with reservoir pressure buildup and interference among adjacent projects. Commercial-scale injection will also require large prospective CO 2 storage resource and high injectivity in the targeted storage formations. To accommodate the need for both large resource and high injectivity, project operators could consider injecting CO 2 into a stacked sequence of formations. This analysis investigates the benefits of injecting CO 2 into a vertically stacked sequence of saline formations, over injecting the same amount of CO 2 into a single saline formation, in addressing these challenges. Our analysis shows that injecting into the stacked sequence mitigates the extent of pressure buildup among the stacked formations, while still achieving the same or greater target CO 2 storage volumes. Among cases modeled, the resulting pressure buildup front is most reduced when each storage site distributes injection volumes over several wells, each of which injects a portion of the total CO 2 mass across the stacked sequence. This favorable case not only results in the smallest CO 2 aerial footprint, but also shows the largest reduction in the pressure buildup at the top of perforation at the injection wells (upwards of approximately 46% compared to the single-formation storage), the result of which is crucial to maintain caprock integrity. This analysis provides insights into required decision-making when considering multi-project deployment in a shared basin.

42 ENGINEERING↗