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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Oak Ridge National Laboratory Pilot Demonstration of an Attestation and Anomaly Detection Framework using Distributed Ledger Technology for Power Grid Infrastructure

This report summarizes the design and pilot demonstration of a framework called Grid Guard that was created to provide increased data and device trustworthiness to electric grid devices by leveraging distributed ledger technology (DLT), specifically blockchain. Grid Guard contains a combination of core cryptographic methods such as the secure hash algorithm (SHA), and asymmetric cryptography, private permissioned blockchain, baselining configuration data, consensus algorithm (Raft) and the Hyperledger Fabric (HLF) framework. The system implements a low energy, fast, and robust enhancement to system trustworthiness within and across electric grid systems such as substations, control centers and metering infrastructures. Blockchain is a distributed database structured that provides a practically unalterable (immutable) timeline of stored transactions. By relying on hashing and the Raft consensus algorithm, if an entity tries to illegitimately alter a record at one instance of the database the other ledger nodes are not altered. They work to cross-reference each other and easily locate any incorrectly added data and remove it. The bulk raw data is stored in an off-chain storage (outside of the blockchain ledger) and a hash of this baseline data is stored in the Blockchain ledger via hashing windows of time-series and configuration data, after aggregation and filtering. The bulk off-chain data repository is then considered to be trust-anchored using the hashes stored in the blockchain. To secure the electric grid testbed devices and data, device configuration baselines were compared to those baselines that had been previously stored in the ledger. Statistical baselines for device configurations, network communication patterns, and high-speed sensor data are calculated and then stored off-chain and hashes stored in the ledger. Measurements such as three-phase voltage and current, frequency, breaker status, protection scheme settings, network configuration settings (and other device configuration artifacts) and network traffic features (packet interarrival times) are compared every minute or other selected time windows. During phase 1 of the Grid Guard DLT project different DLT technologies were studies, and an assessment was performed on DLT technology vulnerabilities, uses, and key characteristics. DLT consensus protocols were studies (e.g., RAFT, named after Reliable, Replicated, Redundant, And Fault-Tolerant). Also, cryptography, public, private and permissioned or permissionless systems were assessed. Grid Guard implements a permissioned private DLT. Consensus algorithm selection and choice of DLT implementation depended heavily on the use-case. For this use-case, parameters were selected to measure performance and existing tools for assessment. Benchmarking was performed theoretically and practically. During phase 2 hashed transactions/blocks were inserted into the ledger every second. During phase 2 of the Grid Guard DLT project, a prototype framework was developed and demonstrated for attestation of critical substation devices and data using precision timing systems that use PTP and IRIG-B protocols) on a testbed of operational devices that emulated a distribution substation, control center, and power metering infrastructure using real Operational Technology (OT). The testbed includes OT devices such as protective relays, human machine interfaces (HMI), and power meters. To determine when to collect and compare system and network baselines, an initial examination of an anomaly detection capability to identify malicious manipulation of data streams was conducted. The resulting anomaly detection was demonstrated in a set of experiments and leveraged to trigger device artifact attestation checks. Attestation checks occur against device configuration baselines when compared with the immutable blockchain-stored baselines, which provided a cryptographically supported means by which to store baselines. The electrical substation-grid testbed was created to test the Grid Guard framework. The testbed emulates the operations of a portion of a power grid and SCADA systems as closely as possible. The testbed integrates real protocols, mainly IEC 61850 standard protocols, such as the Sampled Value (SV) and the GOOSE protocols. The testbed also supports DNP3 and other layer 2 and layer 3 protocols such as Telnet, SSH, SFTP/FTP and other proprietary protocols needed to connect to industrial control system equipment. The testbed emulates real power conditions using the OpalRT hardware-in-the-loop (HIL) device which can create fault situations that cannot be easily tested on real systems. The electrical substation-grid testbed was created using real measurement, communication, and protection devices that electrical utilities commonly use.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2022

Enhancing the Reversibility of Lattice Oxygen Redox Through Modulated Transition Metal–Oxygen Covalency for Layered Battery Electrodes

Utilizing reversible lattice oxygen redox (OR) in battery electrodes is an essential strategy to overcome the capacity limitation set by conventional transition metal redox. However, lattice OR reactions are often accompanied with irreversible oxygen oxidation, leading to local structural transformations and voltage/capacity fading. Herein, it is proposed that the reversibility of lattice OR can be remarkably improved through modulating transition metal-oxygen covalency for layered electrode of Na-ion batteries. By developing a novel layered P2-Na 0.6 Mg 0.15 Mn 0.7 Cu 0.15 O 2 electrode, it is demonstrated that the highly electronegative Cu dopants can improve the lattice OR reversibility to 95% compared to 73% for Cu-free counterpart, as directly quantified through high-efficiency mapping of resonant inelastic X-ray scattering. Crucially, the large energetic overlap between Cu 3d and O 2p states dictates the rigidity of oxygen framework, which effectively mitigates the structural distortion of local oxygen environment upon (de)sodiation and leads to the enhanced lattice OR reversibility. The electrode also exhibits a completely solid-solution reaction with an ultralow volume change of only 0.45% and a reversible metal migration upon cycling, which together ensure the improved electrochemical performance. Finally, these results emphasize the critical role of transition metal-oxygen covalency for enhancing the reversibility of lattice OR toward high-capacity electrodes employing OR chemistry.

25 ENERGY STORAGE↗
DOE OSTI2020

Multimodal Imaging of Autofluorescent Sites Reveals Varied Chemical Speciation in SSZ-13 Crystals

Here, a multimodal imaging study of chabazite is used to show the distribution of and discriminate between different emissive deposits arising as a result of the detemplation process. 3D confocal imaging, fluorescence lifetime imaging, spectral imaging, and Raman mapping are used to show three different types of emissive behaviours each characterised by different spatial distributions, trends in lifetime, spectral signals, and Raman signatures. A notable difference is seen in the morphology of agglomerated surface deposits and larger subsurface deposits, which experience lifetime augmentation due to spatial confinement. The distribution of organic residue throughout the crystal volume is comparable to XRF mapping that shows Si enrichment on the outer edges and higher Al content through the centre, demonstrating that a fluorescence-based technique can also be used to indirectly comment on the compositional chemistry of the inorganic framework.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Seasonal Disorder in Urban Traffic Patterns: A Low Rank Analysis

This article proposes several advances to sparse nonnegative matrix factorization (SNMF) as a way to identify large-scale patterns in urban traffic data. The input to our model is traffic counts organized by time and location. Nonnegative matrix factorization additively decomposes this information, organized as a matrix, into a linear sum of temporal signatures. Penalty terms encourage this factorization to concentrate on only a few temporal signatures, with weights which are not too large. Our interest here is to quantify and compare the regularity of traffic behavior, particularly across different broad temporal windows. In addition to the rank and error, we adapt a measure introduced by Hoyer to quantify sparsity in the representation. Combining these, we construct several curves which quantify error as a function of rank (the number of possible signatures) and sparsity; as rank goes up and sparsity goes down, the approximation can be better and the error should decreases. Plots of several such curves corresponding to different time windows leads to a way to compare disorder/order at different time scalewindows. In this paper, we apply our algorithms and procedures to study a taxi traffic dataset from New York City. In this dataset, we find weekly periodicity in the signatures, which allows us an extra framework for identifying outliers as significant deviations from weekly medians. We then apply our seasonal disorder analysis to the New York City traffic data and seasonal (spring, summer, winter, fall) time windows. We do find seasonal differences in traffic order.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Predicting fracture behavior in single crystal nickel using a coupled crystal plasticity phase field damage approach

Understanding the fracture behavior of single crystal metals is critical for predicting material performance under mechanical loading. Here, in this study, we investigate the fracture characteristics of single crystal nickel tensile bars using a crystal plasticity coupled phase field damage (CP-PFD) model. Experimental tensile tests were conducted on 15 specimens spanning five crystallographic orientations and three thickness variants per orientation. The results revealed two distinct fracture modes: brittle fractures with 45-degree angled surfaces and ductile fractures characterized by significant necking. The CP-PFD model successfully replicated these fracture behaviors, demonstrating strong agreement with experimental observations. The model effectively predicted the strain at which necking and fracture occurred, as well as the orientation-dependent fracture mechanisms. By comparing experimental and simulated fracture surfaces, we establish the CP-PFD model as a robust tool for predicting single crystal behavior and damage evolution. This work provides insight into the microstructural dependence of fracture behavior and establishes a predictive framework for modeling orientation-dependent damage evolution in single-crystal nickel.

Crystal plasticity↗
DOE OSTI2025

Regen: An object layout regenerator on large-scale production HPC systems

This article proposes an object layout regenerator called Regen which regenerates and removes the object layout dynamically to improve the read performance of applications. Regen first detects frequent access patterns from the I/O requests of the applications. Second, Regen reorganizes the objects and regenerates or preallocates new object layouts according to the identified access patterns. Finally, Regen removes or reuses the obsolete or regenerated object layouts as necessary. As a result, Regen accelerates access to objects by providing a flexible object layout. We implement Regen as a framework on top of Proactive Data Container (PDC) and evaluate it on Cori supercomputer, a production-scale HPC system, by using realistic HPC I/O benchmarks. The experimental results show that Regen improves the I/O performance by up to 16.92 × compared with an existing system.

Distributed file system↗
DOE OSTI2025

Characterizing leaf-scale fluorescence with spectral invariants

Sun-induced chlorophyll fluorescence (SIF) is increasingly recognized as a non-destructive probe for tracking terrestrial photosynthesis. Emerging developments in spectral invariants theory provide an innovative and efficient approach for representing SIF radiative transfer processes at the canopy scale. However, modeling leaf-scale fluorescence based on the spectral invariants properties (SIP) remains underexplored. In this study, the spectral invariants theory is employed for the first time to model the leaf-scale total, backward and forward fluorescence (leaf-SIP SIF). The leaf-SIP SIF model separates the leaf-scale radiative transfer process into two distinct components: the wavelength-dependent one associated with leaf biochemical properties, and the wavelength-independent component linked to leaf structural characteristics. The leaf structure-related effects are characterized by two spectrally invariant parameters: the photon recollision probability (p) and the scattering asymmetry parameter (q), which are parameterized using the directly measurable leaf dry matter. Evaluation against field measurements shows that the proposed leaf-SIP SIF model has a good performance, with coefficient of determination (R 2 ) of 0.89, 0.89, 0.90 and root mean squared errors (RMSE) of 1.28, 0.69, 0.74 Wm -2 µm -1 sr -1 , respectively for the total, backward, and forward fluorescence (660–800 nm). The leaf-SIP SIF model with a more concise formulation demonstrates comparable performance with the widely used Fluspect model. Further, the leaf-SIP SIF model provides a simple and efficient approach for simulating leaf-scale fluorescence, with the potential to be integrated into a unified SIP-based model framework for simulating the radiative transfer processes across the soil-leaf-canopy-atmosphere continuum.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Real-Space Pseudopotential Method for the Calculation of Third-Row Elements X-ray Photoelectron Spectroscopic Signatures

X-ray photoelectron spectroscopy (XPS) is a powerful characterization technique that unveils subtle chemical environment differences via core– electron binding energy (CEBE) analysis. We extend the development of realspace pseudopotential methods to calculating 1s, 2s, and 2p 3/2 CEBEs of third-row elements (S, P, and Si) within the framework of Kohn–Sham density-functional theory (KS-DFT). The new approach systematically prevents variational collapse and simplifies core-excited orbital selection within dense energy level distributions. However, careful error cancellation analysis is required to achieve accuracy comparable to all-electron methods and experiments. Combined with real-space KS-DFT implementation, this development enables large-scale simulations with both Dirichlet boundary conditions and periodic boundary conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Proton-Coupled Defects Impact O–H Bond Dissociation Free Energies on Metal Oxide Surfaces

Proton-coupled electron transfer (PCET) reactions on metal oxides require coupling between proton transfer at the solid-liquid interface and electron transfer involving defects at or near the band edge. Herein, hybrid functional periodic density functional theory is used to elucidate the impact of proton-coupled defects on the bond dissociation free energies (BDFEs) of O-H bonds on anatase TiO 2 surfaces. These O-H BDFEs are directly related to interfacial PCET thermochemistry. Comparison between geometrically similar O-H bonds associated with different defect types, namely conduction d-band electrons or valence p-band holes, reveals that the BDFEs differ by ~81 kcal/mol (3.50 eV), comparable to the wide TiO 2 band gap. These differences are shown to be determined primarily by differences in electron transfer driving forces, which are analyzed by using band energies and inner-sphere reorganization energies within a Marcus theory framework. Furthermore, these fundamental insights about the impact of proton-coupled defects on PCET thermochemistry at semiconductor surfaces have broad implications for electrocatalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Assessing Impacts of Plant Stoichiometric Traits on Terrestrial Ecosystem Carbon Accumulation Using the E3SM Land Model

Carbon (C) enters into the terrestrial ecosystems via photosynthesis and cycles through the system together with other essential nutrients (i.e., nitrogen [N] and phosphorus [P]). Such a strong coupling of C, N, and P leads to the theoretical prediction that limited nutrient availability will limit photosynthesis rate, plant growth, and future terrestrial C dynamics. However, the lack of reliable information about plant tissue stoichiometric constraints remains a challenge for quantifying nutrient limitations on projected global C cycling. In this study, we harmonized observed plant tissue C:N:P stoichiometry from more than 6,000 plant species with the commonly used plant functional type framework in global land models. Using observed C:N:P stoichiometry and the flexibility of these ratios as emergent plant traits, we show that observationally constrained fixed plant stoichiometry does not improve model estimates of present-day C dynamics compared with unconstrained stoichiometry. However, adopting stoichiometric flexibility significantly improves model predictions of C fluxes and stocks. The 21st century simulations with RCP8.5 CO 2 concentrations show that stoichiometric flexibility, rather than baseline stoichiometric ratios, is the dominant controller of plant productivity and ecosystem C accumulation in modeled responses to CO 2 fertilization. The enhanced nutrient limitations and plant P use efficiency mainly explain this result. This study is consistent with the previous consensus that nutrient availability will limit xfuture land carbon sequestration but challenges the idea that imbalances between C and nutrient supplies and fixed stoichiometry limit future land C sinks. We show here that it is necessary to represent nutrient stoichiometric flexibility in models to accurately project future terrestrial ecosystem carbon sequestration.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Fourier-based three-dimensional multistage transformer for aberration correction in multicellular specimens

High-resolution tissue imaging is often compromised by sample-induced optical aberrations that degrade resolution and contrast. Although wavefront sensor-based adaptive optics (AO) can measure these aberrations, such hardware solutions are typically complex, expensive to implement and slow when serially mapping spatially varying aberrations across large fields of view. Here we introduce AOViFT (adaptive optical vision Fourier transformer)—a machine learning-based aberration sensing framework built around a three-dimensional multistage vision transformer that operates on Fourier domain embeddings. AOViFT infers aberrations and restores diffraction-limited performance in puncta-labeled specimens with substantially reduced computational cost, training time and memory footprint compared to conventional architectures or real-space networks. We validated AOViFT on live gene-edited zebrafish embryos, demonstrating its ability to correct spatially varying aberrations using either a deformable mirror or postacquisition deconvolution. By eliminating the need for the guide star and wavefront sensing hardware and simplifying the experimental workflow, AOViFT lowers technical barriers for high-resolution volumetric microscopy across diverse biological samples.

Alshaabi, Thayer [Howard Hughes Medical Institute,↗
DOE OSTI2020

Ab initio typical medium theory of substitutional disorder

Here, by merging single-site typical medium theory with density-functional theory, we introduce a self-consistent framework for electronic-structure calculations of materials with substitutional disorder which takes into account Anderson localization. The scheme and details of the implementation are presented and applied to the hypothetical alloy Li$_cBe_{1-c}$, and the results are compared with those obtained with the coherent potential approximation. Furthermore, we demonstrate that Anderson localization suppresses ferromagnetic order for a very low concentration of (i) carbon impurities substituting oxygen in $MgO_{1-c}C_c$ and (ii) manganese impurities substituting magnesium in $Mg_{1-c}Mn_cO$ for the low-spin magnetic configuration.

36 MATERIALS SCIENCE↗
DOE OSTI2021

First-principles modeling of plasmons in aluminum under ambient and extreme conditions

The theoretical understanding of plasmon behavior is crucial for an accurate interpretation of inelastic scattering diagnostics in many experiments. In this work, we highlight the utility of linear response time-dependent density functional theory (LR-TDDFT) as a first-principles framework for consistently modeling plasmon properties. We provide a comprehensive analysis of plasmons in aluminum from ambient to warm dense matter conditions and assess typical properties such as the dynamical structure factor, the plasmon dispersion, and the plasmon lifetime. We compare our results with scattering measurements and with other TDDFT results as well as models such as the random phase approximation, the Mermin approach, and the dielectric function obtained using static local field corrections of the uniform electron gas parametrized from path-integral Monte Carlo simulations. We conclude that results for the plasmon dispersion and lifetime are inconsistent between experiment and theories and that the common practice of extracting and studying plasmon dispersion relations is an insufficient procedure to capture the complicated physics contained in the dynamic structure factor in its full breadth.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Coupled-channels analysis of pion and η electroproduction within the Jülich-Bonn-Washington model

Pion and η electroproduction data are jointly analyzed for the first time, up to a center-of-mass energy of 1.6 GeV. The framework is a dynamical coupled-channels model, based on the recent Jülich-Bonn-Washington analysis of pion electroproduction data for the same energy range. Comparisons are made to a number of single-channel η electroproduction fits. By comparing multipoles of comparable fit quality, we find some of these amplitudes are well determined over the near-threshold region, while others will require fits over an extended energy range.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Structure and dynamics of open-shell nuclei from spherical coupled-cluster theory

We extend the spherical coupled-cluster ab initio method for open-shell nuclei where two nucleons are removed from a shell subclosure. Following the recent implementation of the two-particle-attached approach [Phys. Rev. C 110, 044306 (2024)], we focus on the two-particle-removed method. Using the equations-of-motion framework, we address both nuclear structure and dipole response functions by coupling coupled-cluster theory with the Lorentz integral transform technique. We perform calculations using chiral interactions, including three-nucleon forces, and estimate many-body uncertainties by comparing different coupled-cluster truncation schemes. Here, we validate our approach by studying ground-state energies, excited states, and electric dipole polarizabilities in the oxygen and calcium isotopic chains. For binding energies and selected low-lying excited states, we achieve an accuracy comparable to that of the established closed-shell coupled-cluster theory and generally agree with experiment. Finally, we underestimate experimental data for electric dipole polarizabilities, particularly in calcium isotopes.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

Theoretical framework for soft X-ray Fourier transform spectroscopy using the Wigner function

This work presents a theoretical framework for the propagation of partially coherent Gaussian radiation in a modified Mach–Zehnder interferometer designed for Fourier transform spectroscopy (FTS) applications. Using the Wigner function formalism, we analytically propagate the radiation through the system and benchmark our approach by comparing the resulting interference pattern and interferogram with previous works in the diffraction limit. Our analysis reveals that the transverse coherence length requirement of the incident light field for detectable modulation is less stringent than previously assumed. Additionally, we provide theoretical demonstrations of FTS performance across various wavelengths using the proposed setup. These findings underscore the potential of this interferometer to achieve high-resolution FTS in the soft X-ray regime.

Fourier transform spectroscopy↗
DOE OSTI2024

Dual Channel Dual Staging: Hierarchical and Portable Staging for GPU-Based In-Situ Workflow

In-situ workflows have emerged as an attractive approach for addressing data movement challenges at very large scales. Since GPU-based architectures dominate the HPC landscapes, porting these in-situ workflows, and, specifically, the inter-application data exchange, to GPU-based systems can be challenging. Technologies such as GPUDirect RDMA (GDR), which is typically used for I/O in GPU applications as an optimization that circumvents the CPU overhead, can be leveraged to support bulk data exchanges between GPU applications. However, current GDR design often lacks performance portability across HPC clusters built with different hardware configurations. Furthermore, the local CPU may also be effectively used as an auxiliary communication mechanism to offload data exchanges. In this paper, we present a dual channel dual staging approach for efficient, scalable, and performance-portable inter-application data exchange for in-situ workflows. This approach exploits the data access pattern within in-situ workflows along with the inherent execution asynchrony to accelerate data exchanges and, at the same time, improve performance portability. Specifically, the dual channel dual staging method leverages both the local CPU and the remote data staging server to build a hierarchical joint staging area and uses this staging area to transform blocking inter-application bulk data exchanges into best-effort local data movements between GPU and CPU. The dual channel dual staging is implemented as a portability extension of the Dataspaces-GPU staging framework. We present an experimental evaluation of its performance, portability, and scalability using this implementation on three leadership GPU clusters. The evaluation results demonstrate that the dual channel dual staging method saves up to 75% in data-exchange time compared to host-based, GDR, and alternate portable designs, while maintaining scalability (up to 512 GPUs) and performance portability across the three platforms.

Zhang, Bo [University of Utah]↗
DOE OSTI2022

Novel Real- Time EMT- TS Modeling Architecture for Feeder Blackstart Simulations

This paper presents the development and benchmarking of a novel real-time electromagnetic-transient and transient-stability (EMT-TS) modeling architecture for distribution feeder restoration studies. The work presents for the first time in the literature a real-time EMT-TS testbed in which the grid-forming unit is simulated in EMT domain, operating as the slack bus of the phasor domain while including unbalanced voltage conditions. To evaluate the performance and limitations of the proposed model, an equivalent EMT testbed is developed to serve as a benchmark. First, the co-simulation framework and the domain coupling methodology are introduced. Next, the steady state operation of the EMT-TS and EMT models are matched. Then, tests are conducted to analyze the transient performance of the proposed EMT-TS model when compared to its EMT benchmark. Results reveal that when utilizing a battery energy storage system (BESS) as the grid-forming unit, the EMT-TS testbed can maintain high accuracy for typical load steps.

Paduani, Victor↗