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DOE OSTI2023

Formally Verified ZTA Requirements for OT/ICS Environments with Isabelle/HOL: Preprint

The clean energy transformation led to the integration of distributed energy resources on a top of the grid, and so a substantial increase in the complexity of power grids infrastructure and the underlying operational technology environment. Operational technology environments are becoming a system of systems, integrating heterogeneous devices which are software/hardware intensive, have ever increasing demands to exploit advances in commodity of software/hardware infrastructures, and this for good reasons - improving energy systems requirements such as cybersecurity and resilience. In such a setting, system requirements at different levels mix, thus undesirable outcomes will surely happen. The use of formal methods will remove ambiguity, increase automation and provide high levels of assurance and reliability. In this paper, we contribute a methodology and a framework for the system level verification of zero trust architecture requirements in operational technology environments. We define a formal specification for the core functionalities of operational technology environments, the corresponding invariants, and security proofs. Of particular note is our modular approach for the formal verification of asynchronous interactions in operational technology environments. The formal specification and the proofs have been mechanized using the interactive theorem proving environment Isabelle/HOL.

formal methods↗

DOE OSTI2023

A Real-Time ANPC Inverter Digital Twin with Integrated Design-For-Trust

The demand for renewable energy has increased over the last few years, and so has the demand for greater expectations within the energy market. This increasing trend has been accompanied by more significant usage of internet-connected devices (IoT), leading to critical electrical infrastructure being connected to the internet. Implementing internet connectivity with such devices and systems provides benefits such as improving the system's performance, facilitating irregularity and anomaly mitigation, and providing additional situational awareness for enhanced decision-making. However, enhancing the connected system with IoT introduces a drawback – a greater vulnerability to cyber-attacks. Cyber-attacks targeting critical infrastructure in the electrical sector have occurred in the United States and Ukraine. These cyber-attacks highlight and expose vulnerabilities that a system inherits when connecting to the internet. These attacks left thousands of customers without electricity for hours until operators could regain control of the electric utility grid. Therefore, to address the vulnerabilities of an internet-connected power electronic device, this work focused on the hardware layer of the system. Implementing a cyber-control system inside the hardware layer can significantly reduce the possibility of an attacker patching malicious controller firmware into a photovoltaic grid-connected inverter, thus mitigating the likelihood that the inverter becomes inactive a cyber-attack scenario. With this mitigation technique, if a cyberattack is successful and an attacker gains control of the network, a cyber-defense technique is in place to mitigate the impact of the cyber-attack. This additional protection layer was developed based on an innovative concept known as Digital Twin (DT). A DT, in this case, replicates an Active-Neutral Point Clamped (ANPC) inverter and was designed using a hardware language known as VHDL (Very High-Speed Integrated Circuit Hardware Description Language) and applied to Field-Programmable-GateArray (FPGA). The DT is embedded within the FPGA and contained in a controller board, the UCB (Unified Controller Board), developed by the University of Arkansas electrical engineering team. This UCB also contains two Digital Signal Processors (DSPs) responsible for generating associated signals to control an authentic physical inverter. These DSP signals are received and processed by the FPGA that implements the DT of an ANPC; in other words, it simulates in realtime the expected output of an actual ANPC inverter using the signals from the DSP. When a new firmware is ready to be patched, the DT provides output signals simulating behavior that a real ANPC inverter would generate with the new firmware. The new firmware is tested to check if it meets all the operational requirements established using a Design-For-Trust technique (DFTr). If the new firmware fails in at least one of the DFT tests, it is considered malicious and must be rejected. This work is divided into sections, such as Background, which explains the pieces that were used and the strategy behind this work; Process and Procedure, which explains the methodology that was adopted to prove the reliability and effectiveness of this work; Results and Discussion, where the simulations and results are described and explained; followed by Conclusion and Future work section, which concludes this work and adds possible future projects to continue this work further.

do Amaral Custodio, Paulo Vitor↗

DOE OSTI2021

Wind Turbine Drivetrain Reliability Assessment and Remaining Useful Life Prediction

This presentation describes a methodology for predicting probability of failure of wind turbine gearbox bearings failed by axial cracking. This methodology was applied to a commercial MW size wind plant and generated results were correlated with actual failures. This work is partnered with WindESCo and funded through DOE's Technology Commercialization Fund.

49 EE - Wind and Water Power Program - Wind (EE-4W↗

DOE OSTI2021

Resilience and economics of microgrids with PV, battery storage, and networked diesel generators

Current designs and assessments of microgrids have ignored component reliability, leading to significant errors in predicting a microgrid’s performance while islanded. Existing life cycle cost studies on hybrid microgrids—which combine photovoltaics (PV), battery storage and networked emergency diesel generators—also have not identified all the potential economic opportunities. Reducing the number of emergency diesel generators through reliance on PV and battery, retail bill savings, and demand response and wholesale market revenue streams are all important. This paper provides a new statistical methodology that calculates the impact of distributed energy reliability and variability on a microgrid’s performance and a novel use of the optimization platform REopt to explore multiple cost savings and revenue streams. We examine the impacts for microgrids in California, Maryland, and New Mexico and show that a hybrid microgrid is a more resilient and cost-effective solution than a diesel-only system. Under realistic conditions, a hybrid microgrid can provide higher system reliability when islanded and have a lower life cycle cost under multiple market conditions than a traditional diesel generator-based system. The improved performance of the hybrid system is resilient to conditions experienced over the last 20 years in solar irradiance and sees little degradation in performance immediately after a hurricane. The cost savings to provide this more resilient backup power system as compared to a diesel-only microgrid are significant. The net present cost for a hybrid microgrid is 19% lower in New Mexico and 35% lower in Maryland than a diesel-only microgrid. In California, the net present cost of the hybrid microgrid is negative because, unlike a diesel-only microgrid, a hybrid microgrid has lower life cycle costs than the power costs without a microgrid.

25 ENERGY STORAGE↗

DOE OSTI2021

Linking Transient Voltage to Spatially-Resolved Luminescence Imaging to Understand Reliability of Perovskite Photovoltaics: Preprint

In this work, we present a methodology to separate effects of perovskite device metastability from irreversible degradation, using stress/rest cycling under constant current bias while collecting a series of electroluminescence images and continuously monitoring voltage. We develop a simulation model and procedures for image processing to better understand the effects of ion parameters on the transient nature of voltage and evolving electroluminescence images.

41 EE - Solar Energy Technologies Office (EE-4S)↗

DOE OSTI2025

Common practices for quantifying methane emissions from plumes detected by remote sensing

This document provides a set of community-accepted practices for quantifying methane emissions based on plumes detected via spectroscopic remote sensing. Its primary goal is to promote consistency in the generation, validation, reporting, and quality assessment of methane emission estimates derived from remote sensing radiances. Developed by subject matter experts with deep experience across all stages of the measurement process, this guidance reflects a critical evaluation of current methodologies and highlights key practices needed to produce reliable, interoperable, and traceable products. The focus is specifically on methane emissions quantified from distinct plumes originating from localized sources, rather than diffuse emissions spread over large regions, which are beyond the scope of this work. This document is intended to serve both data producers and users. For producers, it offers a framework for aligning with field-recognized standards to ensure their outputs meet rigorous quality and transparency criteria. For users, it provides a reference to assess dataset fitness-for-purpose by highlighting essential metadata, assumptions, and methodological choices that underpin emission estimates. By fostering a shared understanding of best practices, this work aims to enhance comparability, confidence, and utility of remotely sensed methane emission products.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

DEReliction: A Cybersecurity Vulnerability Assessment Methodology for Distributed Energy Resources

With the increasing integration of Distributed Energy Resources (DER) into the electric grid, maintaining grid reliability and resilience requires that these devices remain secure. This paper discusses a cybersecurity vulnerability assessment methodology that incorporates best practices from Sandia National Laboratories, SANS Institute, OWASP Foundation, and other web and Internet of Things (IoT) penetration testing (“pen testing”) programs, courses, and frameworks for assessing the security posture of devices. The methodology involves five sequential steps: (1) Collect Public Information, (2) Extract Hardware Details, (3) Inventory Software Components, (4) Identify Vulnerabilities, and (5) Test Vulnerabilities. Each step uncovers potential weaknesses in both hardware and software components of DER devices, considering adversary tactics, techniques, and procedures (TTPs), and potential attack vectors along the way. The results from the execution of this method on multiple residential- and small commercial-scale photovoltaic (PV) inverters reveled hardware and software vulnerabilities, which highlight the benefit of taking a methodical approach to discover vulnerabilities. While the specific vulnerability details are not shared here, a generalized overview of findings underscore the importance of robust security assessments for DER devices. Adoption of an assessment framework of this kind will identify and mitigate cybersecurity threats and bolster the resilience of DER-integrated electric grids.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2024

Comparative Analyses of Bioequivalence Assessment Methods for In Vitro Permeation Test Data

ABSTRACT For topical, dermatological drug products, an in vitro option to determine bioequivalence (BE) between test and reference products is recommended. In particular, in vitro permeation test (IVPT) data analysis uses a reference‐scaled approach for two primary endpoints, cumulative penetration amount (AMT) and maximum flux ( J max ), which takes the within donor variability into consideration. In 2022, the Food and Drug Administration (FDA) published a draft IVPT guidance that includes statistical analysis methods for both balanced and unbalanced cases of IVPT study data. This work presents a comprehensive evaluation of various methodologies used to estimate critical parameters essential in assessing BE. Specifically, we investigate the performance of the FDA draft IVPT guidance approach alongside alternative empirical and model‐based methods utilizing mixed‐effects models. Our analyses include both simulated scenarios and real‐world studies. In simulated scenarios, empirical formulas consistently demonstrate robustness in approximating the true model, particularly in effectively addressing treatment–donor interactions. Conversely, the effectiveness of model‐based approaches heavily relies on precise model selection, which significantly influences their results. The research emphasizes the importance of accurate model selection in model‐based BE assessment methodologies. It sheds light on the advantages of empirical formulas, highlighting their reliability compared to model‐based approaches and offers valuable implications for BE assessments. Our findings underscore the significance of robust methodologies and provide essential insights to advance their understanding and application in the assessment of BE, employed in IVPT data analysis.

Leon, Sami↗

DOE OSTI2025

Cabibbo-Kobayashi-Maskawa unitarity deficit reduction via finite nuclear size

We revisit the extraction of the |𝑉 𝑢⁢𝑑 | Cabibbo-Kobayashi-Maskawa (CKM) matrix element from the superallowed transition decay rate of 26⁢𝑚 Al → 26 Mg, focusing on finite nuclear size effects. The decay rate dependence on the 26⁢𝑚 Al charge radius is found to be four times higher than previously believed, necessitating precise determination. However, for a short-lived isotope of an odd 𝑍 element such as 26⁢𝑚 Al , radius extraction relies on challenging many-body atomic calculations. We performed the needed calculations, finding an excellent agreement with previous ones, which used a different methodology. This sets a new standard for the reliability of isotope shift factor calculations in many-electron systems. The ℱ⁡𝑡 value obtained from our analysis is lower by 2.2𝜎 than the corresponding value in the previous critical survey, resulting in an increase in |𝑉 𝑢⁢𝑑 | 2 by 0.9𝜎. Adopting |𝑉 𝑢⁢𝑑 | from this decay alone reduces the CKM unitarity deficit by one standard deviation, irrespective of the choice of |𝑉 𝑢⁢𝑠 |.

beta-decay↗

DOE OSTI2026

Towards time-resolved MicroED grid preparation using mix-and-inject gas dynamic virtual nozzles

Recent progress in gas dynamic virtual nozzle (GDVN) technologies in combination with high-brilliance synchrotron and X-ray free-electron lasers (XFELs) has allowed the visualization of protein dynamics in crystallo by mixing macromolecular protein crystals with a substrate using tunable mixing times on the order of milliseconds to seconds prior to serial X-ray diffraction data collection. This has become the method of choice for high-resolution structure determination of intermediate states. However, such experiments require large counts of crystals of proper sizes for high-resolution data collection, and premium beam times for screening efforts. Cryogenic microcrystal electron diffraction (MicroED) represents a complementary technique that may be a more accessible avenue for time-resolved nanocrystallography compared with serial X-ray diffraction experiments. MicroED can produce full diffraction datasets from just a few submicrometre-thick crystals, and the approach is more readily accessible, requiring standard cryogenic transmission electron microscopy (TEM) equipment available at many universities and institutes. Cryogenic MicroED, like other forms of cryo-EM, begins with rapidly freezing biological material on electron microscopy grids. In the case of MicroED, micro- to nano-crystals (<500 nm thick) are deposited onto electron microscopy grids and plunge-frozen for subsequent electron diffraction data collection. Here, we have incorporated GDVN technology developed originally for XFEL experiments into the freezing process as a first step towards time-resolved studies. We describe the limited deposition efficiency of the model MicroED protein proteinase K on TEM grids using GDVNs, preceding sample vitrification and successful MicroED data collection. We discuss both the initial results from such experiments and the methodological challenges in developing this approach into a reliable workflow for millisecond-to-second time-resolved structural studies of macromolecules. Our results promise a strategy to deposit crystals on grids using GDVNs and determine high-resolution structures by MicroED, constituting a first step towards development of time-resolved MicroED experiments.

MicroED↗

DOE OSTI2025

Fluid Mechanics Challenges in Direct-Ink-Writing Additive Manufacturing

Direct-ink writing (DIW) has rapidly become a versatile 3D fabrication method due to its ability to deposit a wide range of complex fluids into customizable 3D geometries. This review highlights key fundamental fluid mechanics and soft matter challenges across the different stages of the DIW printing process. The rheology of fluids and suspensions governs the flow behavior through narrow nozzles, posing questions about extrudability, confined flow dynamics, and clogging mechanisms. Downstream, the formation and deposition of extruded filaments involve extensional flows and potential instabilities, while postdeposition dynamics introduces complexities related to yield stress and structural stability. These stages are inherently interdependent, as optimizing material composition without considering filament stability risks compromising the final structure. As DIW applications expand through advanced ink formulations, developing fundamental fluid mechanics frameworks is essential to replace trial-and-error approaches with predictive design methodologies to enable more precise control and improved reliability of the printing process.

3D printing↗

DOE OSTI2021

Sensitivity Calculations for Systems with Polyethylene Reflector Materials Using CLUTCH

The SCALE 6.2.4 code package contains four sequences for calculating $k_{eff}$ sensitivity coefficients. Two of these sequences use deterministic transport solvers: a one-dimensional (1D) capability based on XSDRN, and a two-dimensional (2D) capability based on NEWT. These sequences are restricted to the multigroup (MG) treatment of neutron energy. The three-dimensional (3D) sequences use the KENO V.a or KENO-VI Monte Carlo transport codes and can be used to calculate sensitivity coefficients with either MG or continuous-energy (CE) transport. The 3D sensitivities are ultimately reported in an MG structure, regardless of the method used in the transport calculations. If desired, the sensitivity coefficients can be reported with very fine energy resolution from a CE calculation, but they are calculated only in the MG library structure in the MG mode. CE TSUNAMI methods are available in SCALE starting in SCALE version 6.2. Sensitivity coefficients were generated using the 3D sequences as part of the generation of the SCALE 6.2.2 Validation Report; difficulties encountered when using the CLUTCH method for thick, fissionable-material reflectors were discussed and investigated as documented in a previous paper. This paper discusses the difficulties encountered in generating accurate sensitivity coefficients using the CLUTCH technique for polyethylene reflectors for two fast spectrum benchmarks. Direct perturbation (DP) calculations were performed to confirm the accuracy of the total sensitivity coefficient for important isotopes with large sensitivities in the system. Discrepancies were detected for CLUTCH-calculated sensitivity coefficients in the reflector of a critical experiment with a radial polyethylene reflector. A simple polyethylene-reflected plutonium sphere was then used to further investigate the discrepancy. Calculations performed using the iterated fission probability (IFP) method generated accurate sensitivity coefficients in both cases. The results of this study emphasize the need to confirm CLUTCH sensitivity results with DP calculations. IFP calculations are generally less efficient but more reliable than CLUTCH calculations. Improvements to the CLUTCH methodology that retain the greater efficiency but address identified difficulties are therefore potentially useful to analysts.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2022

Land-based wind turbines with flexible rail-transportable blades – Part 2: 3D finite element design optimization of the rotor blades

Abstract. Increasing growth in land-based wind turbine blades to enable higher machine capacities and capacity factors is creating challenges in design, manufacturing, logistics, and operation. Enabling further blade growth will require technology innovation. An emerging solution to overcome logistics constraints is to segment the blades spanwise and chordwise, which is effective, but the additional field-assembled joints result in added mass and loads, as well as increased reliability concerns in operation. An alternative to this methodology is to design slender flexible blades that can be shipped on rail lines by flexing during transport. However, the increased flexibility is challenging to accommodate with a typical glass-fiber, upwind design. In a two-part paper series, several design options are evaluated to enable slender flexible blades: downwind machines, optimized carbon fiber, and active aerodynamic controls. Part 1 presents the system-level optimization of the rotor variants as compared to conventional and segmented baselines, with a low-fidelity representation of the blades. The present work, Part 2, supplements the system-level optimization in Part 1 with high-fidelity blade structural optimization to ensure that the designs are at feasible optima with respect to material strength and fatigue limits, as well as global stability and structural dynamics constraints. To accommodate the requirements of the design process, a new version of the Numerical Manufacturing And Design (NuMAD) code has been developed and released. The code now supports laminate-level blade optimization and an interface to the International Energy Agency Wind Task 37 blade ontology. Transporting long, flexible blades via controlled flapwise bending is found to be a viable approach for blades of up to 100 m. The results confirm that blade mass can be substantially reduced by going either to a downwind design or to a highly coned and tilted upwind design. A discussion of active and inactive constraints consisting of material rupture, fatigue damage, buckling, deflection, and resonant frequencies is presented. An analysis of driving load cases revealed that the downwind designs are dominated by loads from sudden, abrupt events like gusts rather than fatigue. Finally, an analysis of carbon fiber spar caps for downwind machines finds that, compared to typical carbon fibers, the use of a new heavy-tow carbon fiber in the spar caps is found to yield between 9 % and 13 % cost savings.

17 WIND ENERGY↗

DOE OSTI2021

A Theoretical Approach for Reliability Within Information Supply Chains With Cycles and Negations

Complex networks of information processing systems, or information supply chains, present challenges for performance analysis. Here, we establish a mathematical setting, in which a process within an information supply chain can be analyzed in terms of the functionality of the system’s components. Principles of this methodology are rigorously defended and induce a model for determining the reliability for the various products in these networks. Our model does not limit us from having cycles in the network, as long as the cycles do not contain negation. It is shown that our approach to reliability resolves the nonuniqueness caused by cycles in a probabilistic Boolean network. An iterative algorithm is given to find the reliability values of the model, using a process that can be fully automated. This automated method of discerning reliability is beneficial for systems managers. As a systems manager considers systems modification, such as the replacement of owned and maintained hardware systems with cloud computing resources, the need for comparative analysis of system reliability is paramount. The model is extended to handle conditional knowledge about the network, allowing one to make predictions of weaknesses in the system. Finally, to illustrate the model’s flexibility over different forms, it is demonstrated on a system of components and subcomponents.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Modelling single atom catalysts for water splitting and fuel cells: A tutorial review

Here, in this tutorial review, we report the state-of-the-art of the modeling approaches of Single Atom Catalysts (SAC) for water splitting and fuel cells reactions. The discussion applies for Hydrogen Evolution Reaction (HER), Oxygen Reduction Reaction (OER), Hydrogen Oxidation Reaction (HOR), and Oxygen Reduction Reaction (ORR). The main scope of this work is to underline the relevant aspects of SACs modelling. On the one hand, the review could help computational chemists aiming to start the study of SACs. On the other hand, experimentalists could find the critical analysis of DFT results of interest to understand better the strengths and weaknesses of simulations, and how to interpret computational results. After an introductory section of SACs, we start by briefly presenting the state-of-the-art methodologies. Then, we analyze the critical aspects for a reliable prediction of the electronic properties, and we discuss the robustness of the structural models and ways to validate them. Furthermore, we discuss the main approaches to predict catalytic activity and selectivity, which is the final goal of the computational catalysis. We conclude this review with a critical analysis of the current challenges in the field, and the main limitations of the modeling approaches that are described.

25 ENERGY STORAGE↗

DOE OSTI2020

Effect of Collective Dynamics and Anharmonicity on Entropy in Heterogenous Catalysis: Building the Case for Advanced Molecular Simulations

In this paper, we present a perspective on the computational determination of entropy and its effects and consequences on heterogeneous catalysis. Special attention is paid to the role of anharmonicity and the deviations from the standard harmonic oscillator approximations which can fail to provide a reliable assessment of entropy. To address these challenges, advanced methodologies are needed that can explicitly account for these thermodynamic drivers through the appropriate statistical sampling of reactive free energy surfaces. We discuss where anharmonicity should be expected, where it has been observed from a theoretical perspective, and the methods currently employed to address it. We concentrate on three types of systems where we have observed major, nonnegligible anharmonic effects: (1) supported nanoparticles, where the migration of metal atoms, complexes, and entire clusters exhibit anharmonic behavior in their dynamic motion; (2) porous solids where confinement effects distort potential energy surfaces and hinder molecular motions resulting in large entropic terms; and (3) solid/liquid interfaces, where interactions between solvent molecules and adsorbed species can result in large solvent organization free energy and unique reactivity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Deep learning-based segmentation of lithium-ion battery microstructures enhanced by artificially generated electrodes

Accurate 3D representations of lithium-ion battery electrodes, in which the active particles, binder and pore phases are distinguished and labeled, can assist in understanding and ultimately improving battery performance. Here, we demonstrate a methodology for using deep-learning tools to achieve reliable segmentations of volumetric images of electrodes on which standard segmentation approaches fail due to insufficient contrast. We implement the 3D U-Net architecture for segmentation, and, to overcome the limitations of training data obtained experimentally through imaging, we show how synthetic learning data, consisting of realistic artificial electrode structures and their tomographic reconstructions, can be generated and used to enhance network performance. We apply our method to segment x-ray tomographic microscopy images of graphite-silicon composite electrodes and show it is accurate across standard metrics. We then apply it to obtain a statistically meaningful analysis of the microstructural evolution of the carbon-black and binder domain during battery operation.

25 ENERGY STORAGE↗

DOE OSTI2024

Nucleon Electric Polarizabilities and Nucleon-Pion Scattering at the Physical Pion Mass

We present a lattice QCD calculation of the nucleon electric polarizabilities at the physical pion mass. Our findings reveal the substantial contributions of the N π states to these polarizabilities. Without considering these contributions, the lattice results fall significantly below the experimental values, consistent with previous lattice studies. This observation has motivated us to compute both the parity-negative N π scattering up to a nucleon momentum of ∼ 0.5 GeV in the center-of-mass frame and corresponding N γ * → N π matrix elements using lattice QCD. Our results confirm that incorporating dynamic N π contributions is crucial for a reliable determination of the polarizabilities from lattice QCD. This methodology lays the groundwork for future lattice QCD investigations into various other polarizabilities. Published by the American Physical Society 2024

Wang, Xuan-He↗