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Protein Data Bank: A Comprehensive Review of 3D Structure Holdings and Worldwide Utilization by Researchers, Educators, and Students

The Research Collaboratory for Structural Bioinformatics Protein Data Bank (RCSB PDB), funded by the United States National Science Foundation, National Institutes of Health, and Department of Energy, supports structural biologists and Protein Data Bank (PDB) data users around the world. The RCSB PDB, a founding member of the Worldwide Protein Data Bank (wwPDB) partnership, serves as the US data center for the global PDB archive housing experimentally-determined three-dimensional (3D) structure data for biological macromolecules. As the wwPDB-designated Archive Keeper, RCSB PDB is also responsible for the security of PDB data and weekly update of the archive. RCSB PDB serves tens of thousands of data depositors (using macromolecular crystallography, nuclear magnetic resonance spectroscopy, electron microscopy, and micro-electron diffraction) annually working on all permanently inhabited continents. RCSB PDB makes PDB data available from its research-focused web portal at no charge and without usage restrictions to many millions of PDB data consumers around the globe. It also provides educators, students, and the general public with an introduction to the PDB and related training materials through its outreach and education-focused web portal. This review article describes growth of the PDB, examines evolution of experimental methods for structure determination viewed through the lens of the PDB archive, and provides a detailed accounting of PDB archival holdings and their utilization by researchers, educators, and students worldwide.

59 BASIC BIOLOGICAL SCIENCES↗

Woolwich, Bruceton, Los Alamos: Munroe Jets and the Trinity Gadget

Prewar work on the hydrodynamics of explosives and U.S./UK scientific cooperation well beyond Los Alamos contributed to the design of the explosive lenses for the Trinity gadget. Researchers were deliberately brought together and encouraged to share ideas by the leaders of the wartime laboratory. James Tuck, one of the British mission scientists, made particularly interesting contributions in this area, but this paper is not a claim of British or any other individual parentage. Rather, it highlights the importance of collaboration at Los Alamos and more widely.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

Autonomous System Inference, Trojan, and Adversarial Reprogramming Attack and Defense (Final)

In the world of ever-advancing technology, Autonomous Systems (AS) find extensive application, bolstering functionalities of critical infrastructures such as nuclear power plants. These systems, however, are increasingly becoming a target for nefarious activities, namely through inference attacks, trojan attacks, and adversarial reprogramming. This paper delves into a comprehensive exploration of machine learning (ML)-driven autonomous control systems within advanced nuclear reactor designs, revealing the vulnerabilities and proposing strategies for defense against potential cyber-attacks. Advanced cyber-attacks against critical infrastructure and the energy sector are becoming more common. With the invention of autonomous control systems (ACS) within advanced nuclear reactor designs, system designers, reactor operators, and regulators must consider cybersecurity during the design and operational phases. This article provides a cyber threat assessment of machine learning (ML)- based digital twinning (DT) technologies in the context of advanced reactor ACS. A cyber-physical testbed was created to emulate nuclear reactor digital instrumentation and controls (I&C) and act as a basis for the ACS. The ACS was designed as two plant-level DTs predicting reactor malfunctions and determining control actions and two component-level DTs responsible for classifying component states and forecasting component inputs and outputs (I/O). Two duplicate ACS designs– one using a traditional ML framework and one using an automated ML (AutoML) framework– were created and tested against cyber-attacks on training data, real-time process data, and ML model architectures to determine their respective qualitative cyber-risk in terms of likelihood and impact. Both frameworks showed similar cyber-resilience against training, real-time, and ML architecture attacks, proving that neither is inherently more secure. Recommended safeguard and security measures are posed to system designers, reactor operators, and regulators to maintain the cybersecurity of ML-based DT technologies such as ACS, prompting a holistic view of shared responsibility for maintaining cyber-secure ML-based systems. As global reliance on generation III reactors begins to be critically assessed, the evolution towards advanced reactor systems utilizing digital instrumentation and controls (I&C) becomes not merely preferable, but essential. The integration of semi and fully autonomous control systems (ACS), powered by digital I&C and machine learning (ML)-based digital twinning (DT) technologies, emerges as a potent strategy to mitigate operations and maintenance costs, thereby enhancing the economic feasibility of novel reactor designs. However, with a staggering 500% and 380% increase in cyber-attacks reported against the energy sector by the United States Department of Energy (DoE) and the European Union respectively, a surge in cyber vulnerabilities specifically targeting the nuclear industry has been 2 markedly observed. Notable incidents, such as the W32.Ramnit spyware infiltration at the Gundremmingen nuclear power plant in Germany and the Dtrack spyware intrusion at the Kudankulam nuclear power plant in India, while not directly compromising core industrial control systems (ICS), underscore a compelling necessity to fortify cybersecurity protocols in safeguarding reactor systems against increasingly adept digital adversaries. In light of this, our investigation extends beyond conventional cybersecurity parameters, diving into the intricate web of potential vulnerabilities woven into ML-based DTs and ACS in advanced reactor systems. A crafted cyber-physical testbed and preliminary ACS were devised to act as a mirror, reflecting potential configurations of advanced reactor control designs. Moreover, this study is intertwined with a scrutinization of ML models, developed either through conventional, manually tuned methodologies or via automated means through AutoML, probing into their cyber-risk profiles within operational technology (OT) environments. Expanding on this, two distinct ACS blueprints were forged – one navigating through the corridors of traditional ML and the other traversing the path of AutoML – in an effort to holistically encapsulate the considerations pivotal to ML-based DT control system design. Employing the SANS Institute Industrial Control System (ICS) Kill Chain and the MITRE ATT&CK Tactics, Techniques, and Procedures (TTP) framework, a structured analysis was conducted, launching three targeted attacks against the training dataset, real-time dataset, and ML models, therein dissecting the potential cyber-attack implications against both ML frameworks within an ACS milieu. It is essential to note that three distinct categories of attacks were conducted against both ACS configurations, each encompassing three distinct ML-based DTs, cumulating in a total of 18 varied attacks. This exploration extends into the realms of Autonomous System Inference, Trojan, and Adversarial Reprogramming Attack and Defense, unraveling vulnerabilities, and opportunities for fortified defenses against such intrusions, particularly where ML-driven technologies, and by extension, ACS, are deployed. Final recommendations, articulated through a lens of security, safeguard, and implementation considerations, are presented for both traditional and AutoML models, anchoring upon the existing knowledge landscape and ML-based DT modeling for ACS, and are offered as a beacon to guide the nuclear industry through the intricate cybersecurity challenges that lie ahead.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Paraxial, Thin-Lens Analysis of Fixed-Tune, Non-Scaling FFAs with Two Magnets per Cell

Fixed-field accelerators (FFAs) have closed orbits that change as a function of beam momentum. It is sometimes useful to avoid various resonances by keeping the tunes constant as these orbits change. A well-known example is the scaling FFA where the entire beam orbit and optics are geometrically scaled as a function of momentum. However, this is stricter than necessary: cells with three or more lenses can have fixed tunes even when the focussing strengths in the lenses change. Recently, Dejan Trbojevic has found a pair of nonlinear magnets that produce fixed tunes and fixed beta functions while not being a scaling FFA. This improves on a more approximate solution in. Notably a scaling FFA would require one magnet to be entirely reverse-bending, whereas the Trbojevic solution does not do this and instead resembles an intermediate point between the traditional scaling field profiles and the nonscaling profiles centred around a momentum with equal and positive fields. This suggests there are at least three levels of stringency that one can apply to a fixed-tune FFA design: 1. Fixed cell tunes (in both planes) as a function of momentum; 2. Fixed optics (beta functions) as a function of momentum; 3. Similarity of all orbits via a scaling symmetry law ↔ traditional scaling FFA. This note studies the interesting case #2 above (#3 being fully characterised by the orbit at a single energy) in the simplest possible example: a cell of two thin lenses in the small angle (paraxial) approximation.

43 PARTICLE ACCELERATORS↗

An Assessment of the Laminar Hypersonic Double-Cone Experiments in the LENS-XX Tunnel

This is an investigation on two experimental datasets of laminar hypersonic flows, over a double-cone geometry, acquired in Calspan—University at Buffalo Research Center’s Large Energy National Shock (LENS)-XX expansion tunnel. These datasets have yet to be modeled accurately. A previous paper suggested that this could partly be due to mis-specified inlet conditions. The authors of this paper solved a Bayesian inverse problem to infer the inlet conditions of the LENS-XX test section and found that in one case they lay outside the uncertainty bounds specified in the experimental dataset. However, the inference was performed using approximate surrogate models. Here in this paper, the experimental datasets are revisited and inversions for the tunnel test-section inlet conditions are performed with a Navier–Stokes simulator. The inversion is deterministic and can provide uncertainty bounds on the inlet conditions under a Gaussian assumption. It was found that deterministic inversion yields inlet conditions that do not agree with what was stated in the experiments. An a posteriori method is also presented to check the validity of the Gaussian assumption for the posterior distribution. This paper contributes to ongoing work on the assessment of datasets from challenging experiments conducted in extreme environments, where the experimental apparatus is pushed to the margins of its design and performance envelopes.

42 ENGINEERING↗

Structural regulation-induced Li-electron disentanglement for stabilized oxygen redox of Li-excess disordered rock-salt cathode materials

Since the discovery of its electrochemical activity, Li-excess disordered rock-salt (DRX) cathode material has received worldwide attention as it sets up a new way to exploit oxygen redox beyond the conventional layered structure with late-3d transition metals. However, the intricate structure-function relationship in the disordered lattice of the DRX material fogs the researcher's lens on the underlying redox mechanisms. Here, in this study, we employ a synergistic approach combining neutron total scattering with reverse Monte Carlo modeling and density functional theory calculations to unravel the landscape of oxygen redox reactions in DRX. Redox activities are evaluated in diverse oxygen clusters (OLi x TM 6-x ) and the spatial distribution of these clusters in the model DRX structure (Li 1.16 Ti 0.37 Ni 0.37 Nb 0.1 O 2 and Li 1.2 Ti 0.35 Ni 0.35 Nb 0.1 O 1.8 F 0.2 ) is explicitly determined. The results unveil that by regulating the short-range ordering between cations, fluorine atoms can effectively decouple the location of Li extraction and electron depletion. Such disentanglement between the Li reservoir and electron reservoir in the DRX lattice could play a pivotal role in protecting the oxidized oxygen and preserving the lattice framework during cycling. Through a tentatively designed non-fluorinated DRX oxide realizing similar Li-electron decoupling, an obvious enhancement of the cycling capability can be achieved without compromising the capacity release.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Development of a Beam Halo Monitor

Muons, Inc. proposed improved Residual-Gas luminescent Beam Profile Monitors for Intense Beams by adding novel features including a mirascope, a light collecting device devised in the 16th century by an inventor of the telescope. A modern mirascope consists of 2 paraboloids. Light generated by the beam is collected by the paraboloids and creates a beam image. By placing a lens near the image it is possible to collect almost 100% of the emitted light, up to ten times better than existing fluorescence profilometers. Intense (multi-MW) proton beams pose a challenge for beam profile measurements. Solid-based beam intercepting instrumentation produces unallowable levels of radiation at these high powers. An alternative is to use a zero-or-low mass device such as a residual-gas profile monitor, either through collection of ionization or fluorescence. Fluorescence has an intrinsic advantage over the usual collection of ionized electrons in that it is not affected by the strong and variable electric and magnetic fields created by the beam that can distort profiles and make calibration difficult. For this reason, we proposed the fluorescence technique using the mirascope and other methods to enhance light collection and versatility by modifying the residual gas and its spatial distribution. In Phase I, we designed a mirascope and its electronics for commissioning and beam tests in a proposed Phase II. The design was based on optical simulations done in Phase I, and a physics run plan was developed for optimizing and testing. The Phase II experimental site and program have been planned and our goal is to produce a universal low cost Mirascope Residual-Gas Luminescent Beam Profile Monitor that can replace all other profile monitors currently used in accelerators.

43 PARTICLE ACCELERATORS↗

Large Volume Airborne Contamination Monitoring To Support Nuclear Processes' Deactivation and Decommissioning

Current D and D operations at Hanford have demonstrated a flaw in the current state of the art capability of defining airborne contamination boundaries - Airborne particulate emissions of Pu-239 from CM2H operations on the Hanford Pu Finishing Plant were detected well beyond areas controlled for airborne Pu, putting numerous workers at risk for radiological assimilations - Current air samplers and CAM systems were surveying insufficient volumes of air to accurately predict where respiratory protection was required - Hanford is located in a high radon environment, making air monitoring for alpha emitting actinides challenging in high alpha radon induced backgrounds. - Inexpensive HEPA based home and industrial air purifiers filter significantly higher volumes of air than commercially available continuous-air monitoring (CAM) systems. - Inexpensive models capable of filtered air volumes exceeding 1000 times that of a CAM. - Detector system can be built to detect x-rays generated from actinide decay. - Branching ratios of x-rays are 4 orders of magnitude more intense from Plutonium decay than its gamma emissions. - Detector system can be a low resolution systems, as x-ray region of interest is not terribly congested. - Detection systems evaluated will be designed based on slabs of NaI or pixelated NaI or CsI panels. - Simple graphical user interface software will be developed to operate the detection system. - Concept is to deploy some of these air-purifying systems in nonradiological areas around SRNL to confirm radon can be rejected with confidence. - Generate some filters contaminated with plutonium via electroplated Pu or lab generated simulated particles. - then deploy units in known airborne radiological environments to establish systems ability to accurately measure actinide based hot particles Lab analyses will follow up the system analyses to ensure hot particles were correctly identified. Analysis by Scintillation: - Application of scintillation media to the surface of the filters is being explored. - Evaluating slabs of ZnS(Ag), application of powdered ZnS(Cu) and spray on Perkin Elmer Enhance. - Scintillation events would then be digitized with a digital camera and quantified. - Comparing against sensitivity of a PMT or SiPD readout. - Currently evaluating a Thorlabs 8 Megapixel Monochrome Scientific CCD Camera, hermetically sealed cooled package with a wide angle lens. - Wide angle lens allows complete view of HEPA filter from 7 inches away. - Images taken of glow in the dark paint, as well as plutonium-induced fluorescence. - Plutonium was flamed mounted on a 1 inch diameter stainless steel planchet, covered with a layer of mylar and a section of scintillating ZnS obtained from Eljon. - Currently working on reducing signal-to-noise levels to boost sensitivity. - Dark box to hold contaminated or electroplated source covered filters under fabrication. Analysis by x-ray Spectroscopy: - Branching ratios for x-ray emissions from Plutonium isotopes are orders of magnitude more intense than gamma-ray emissions. - The nuclear databases are incomplete on the branching ratios of some of the isotopes. - Evaluating some custom built SrI2 x-ray spectrometers vs a conventional windowed NaI detector. - SrI2 detectors are carbon-composite-windowed 51 mm x 51 mm. - MCNP calculations to establish self absorbance of filter media on 17 keV x-ray. Radon Rejection: - Activated charcoal pre-filter acts as a Radon trap. - Adding a time lapse feature to camera to aid in radon rejection. SRS Plutonium Fuel Form D and D Operations: Currently deploying air sampler to D and D operation of Pu-238 facility at SRS to generate some field samples to analyze.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Hollow electron lenses for beam collimation at the High-Luminosity Large Hadron Collider (HL-LHC)

Electrons lenses produce a high-intensity electron beam and have a variety of applications to circular hadron accelerators. Electron beams of different transverse cross sections and distributions may be designed, depending on the desired application, and they are produced and steered along the orbit of the hadron beam, overlapping with it for typical distances of a few meters before being deflected away and disposed of. Hollow electron beams find applications to high-intensity beam collimation for machines like the CERN Large Hadron Collider (LHC). Such devices can be integrated in a collimation system to improve the halo-cleaning performance through an active control of the halo dynamics: the annular distribution of the electrons excites resonantly the beam tails surrounding the beam core, while the core itself remains unperturbed, as ideally it only “sees” the field-free “hole” in the electron distribution. Hollow electron lenses are part of the upgrade baseline of the High-Luminosity project of the LHC (HL-LHC) and will be installed in the machine during a long shutdown in 2025–2027 to mitigate effects from beam losses so to improve the collimation system performance. This paper describes the hollow electron lens project within the HL-LHC collimation upgrade.

43 PARTICLE ACCELERATORS↗

Infrared Thermometer Instrument Handbook

The infrared thermometer (IRT) is a ground-based radiation pyrometer that provides measurements of the brightness temperature of the scene in its field of view. The ground IRT (sometimes referred to as the upwelling instrument) lens has a wide field of view for measuring the radiating temperature of the ground surface. It measures in a narrow range of the infrared band, details of which can be found in Table 2. It provides data to the user averaged to 1-minute resolution. The infrared thermometer for sea-surface temperature (IRTSST) is a ship-based radiation pyrometer that provides measurements of the temperature of the sea surface. The upwelling infrared emission is determined with two different IRTs for over-ocean field campaigns and the data is at 1-second temporal resolution. The IRTs are mounted at heights varying between 2 and 42 m above the ground, oriented so the mounting platform and other human made objects are not in the field of view, and also to ensure that the ground and vegetation cover are representative of the local area. The Heitronics IRT is generally mounted inside a small enclosure, and the Apogee IRT is shielded by a cylindrical enclosure that is part of the design from the manufacturer.

47 OTHER INSTRUMENTATION↗

Optimization techniques in self-similar compressible flow

We investigate the one-dimensional (1D) inviscid compressible flow equations for an ideal gas through the lens of optimization techniques. It is the case that, to our knowledge, optimization analysis applied to the so-called “linear velocity” solutions of the Euler compressible flow equations has not been previously conducted. Through both gradient-based and variational techniques, new variants of well-studied flow scenarios, i.e., self-similar, 1D, linear velocity solution class to idealized inviscid compressible flow equations, are determined, as encoded in both the kinematic and thermodynamic properties of this self-similar solution class. With the kinematics of the said solutions being driven by a self-similar “scale radius” and the thermodynamics being driven separately through the appearance of an arbitrary function, a myriad of new solution classes is possible. Acting as a guide to more realistic physical circumstances as well as discovery, it is the hope that the presented cases serve as the framework for future investigations into the intersection of self-similarity and optimization techniques. Fields of study that may find this work to be of interest include aerodynamic design, flow control, inertial confinement fusion, physics-informed neural networks, and other related areas of interest.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Verification, Validation, and Calibration Through a Causal Lens

While typical validation and verification approaches focus on identifying the associations between data elements using statistical and machine learning methods, the novel methods in this paper focus instead on identifying causal relationships between data elements. Statistical and machine-learning-based approaches are strictly data-driven, meaning that they provide quantitative comparison measures between data sets without explicitly considering the hypotheses behind them. This can lead to the erroneous conclusion that, if two data sets are close enough, the models that generated them are similar. In addition, when experimental and simulated data differ to an extent that fails to meet the acceptance criteria, calibration techniques are used to tweak simulation model parameters to reduce the gap between the two types of data. This produces the false expectation that a simulation model will match reality. The methods presented in this paper move away from these strictly data-driven methods for validation and calibration toward more robust, model-driven methods based on causal inference. Causal inference aims to identify the possible mechanisms that might have generated data. Thus, this analysis targets the prediction of the effects when one (or more) of the identified mechanisms are altered. There are many approaches to identify, quantify, and illustrate causal relationships. For the scope of this paper, directed graphs are employed as causal models. If the directed graph lacks cycles, it is known as a directed acyclic graph. A node in such a graph represents an observed data element while a directed edge connecting two nodes represents a causal relationship between two variables. The developed causal methods are designed to extract causal models from simulation models and experimental data. Causal models capture the causal relationships between data elements (e.g., simulated and experimental data). In this context, validation and verification are performed by comparing causal models. The proposed approach does not only inform system analysts on how a simulation model matches real-world data, but also identifies elements of the simulation model that should be revised when discrepancies between simulation and experimental data are observed. Through these causal methods, analysts can identify the portion of the model equation(s) that are behind an edge connecting two variables. Hence, once the structural differences between causal models have been determined, model calibration can occur by changing only those model parameters that impact the identified causal relationships.

97 MATHEMATICS AND COMPUTING↗

LA100 Equity Strategies. Chapter 4: Lessons Learned and Options for Community Engagement in Los Angeles

The LA100 Equity Strategies project synthesizes community guidance with robust research, modeling, and analysis to identify strategy options that can increase equitable outcomes in Los Angeles' clean energy transition. Grounded in the analysis of past and ongoing energy inequities and engagement with underserved communities, the project presents community-guided strategies that aim to operationalize recognition and procedural justice. Building on the community-identified problems and solutions, and the analysis of the 11 strategies described in Chapter 3, this chapter continues to focus on the solution space through the lens of recognition and procedural justice. It centers the role of community engagement in energy utility planning and project development with a specific focus on how the Los Angeles Department of Water and Power (LADWP) can engage and work equitably with Los Angeles communities to cocreate a clean and just energy future for LA. LA100 Equity Strategies is rooted in the crucial role community engagement plays in restructuring the energy systems of cities, states, and nations. Scholarship on wind, solar, and other transitional energy technologies and projects has documented that such engagement is commonly used as a top-down mechanism for adapting social practices to fit new technological innovations. Yet, understanding how the clean energy transition - with related changes in technologies, infrastructures, practices, and costs - will fit equitably into the existing socio-political context is a challenge that requires substantive collaboration with local communities. Any form of community engagement opens up government officials and utilities to opposition from their public. Meaningful engagement methods turn such dissent into a strength, embracing critical feedback - particularly from communities historically excluded from decision-making - as contributing to more grounded design and effective implementation. Leveraging this collaborative model to further rectify past and ongoing inequities in the social, cultural, and institutional scaffolding of LA, this chapter presents options and methods to support LADWP in launching a just and equitable clean energy transition. We approach community engagement as a critical process linking recognition, procedural, and distributional justice, outlining how LADWP could learn from past engagement, coordinate such knowledge organization-wide, and use engagement as a key tool for achieving energy justice and equity.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

LA100 Equity Strategies. Chapter 5: Low-Income Energy Bill Equity and Affordability

The LA100 Equity Strategies project synthesizes community guidance with robust research, modeling, and analysis to identify strategy options that can increase equitable outcomes in Los Angeles' clean energy transition. Grounded in the analysis of past and ongoing energy inequities and engagement with underserved communities, the project presents community-guided strategies that aim to operationalize recognition and procedural justice. Building on the community-identified problems and solutions, and the analysis of the 11 strategies described in Chapter 3, this chapter continues to focus on the solution space through the lens of recognition and procedural justice. It centers the role of community engagement in energy utility planning and project development with a specific focus on how the Los Angeles Department of Water and Power (LADWP) can engage and work equitably with Los Angeles communities to cocreate a clean and just energy future for LA. LA100 Equity Strategies is rooted in the crucial role community engagement plays in restructuring the energy systems of cities, states, and nations. Scholarship on wind, solar, and other transitional energy technologies and projects has documented that such engagement is commonly used as a top-down mechanism for adapting social practices to fit new technological innovations. Yet, understanding how the clean energy transition - with related changes in technologies, infrastructures, practices, and costs - will fit equitably into the existing socio-political context is a challenge that requires substantive collaboration with local communities. Any form of community engagement opens up government officials and utilities to opposition from their public. Meaningful engagement methods turn such dissent into a strength, embracing critical feedback - particularly from communities historically excluded from decision-making - as contributing to more grounded design and effective implementation. Leveraging this collaborative model to further rectify past and ongoing inequities in the social, cultural, and institutional scaffolding of LA, this chapter presents options and methods to support LADWP in launching a just and equitable clean energy transition. We approach community engagement as a critical process linking recognition, procedural, and distributional justice, outlining how LADWP could learn from past engagement, coordinate such knowledge organization-wide, and use engagement as a key tool for achieving energy justice and equity.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

VALIDATION, VERIFICATION, AND CALIBRATION THROUGH A CAUSAL LENS

This paper presents an alternative method based on causal inference to perform validation, verification, and calibration of simulation models. While classical validation and verification approaches focus on the identification of the associations between data elements using statistical and machine learning methods, the novel methods in this paper focus instead on the identification of causal relationships between data elements. Statistical and machine learning-based approaches are strictly data-driven, meaning that they provide quantitative comparison measures between datasets without explicitly considering the hypotheses behind them. This can lead to the erroneous conclusion that, if two data sets are close enough, then the models that generated them are similar. In addition, when experimental and simulated data differ to an extent that fails to meet the acceptance criteria, calibration techniques are used to tweak simulation model parameters to reduce the gap between the two types of data. This produces the false expectation that a simulation model will match reality. The methods presented in this paper move away from these strictly data-driven methods for validation and calibration toward more robust, model-driven methods based on causal inference. Causal inference aims to identify the possible mechanisms that might have generated data. Thus, this analysis targets the prediction of the effects when one (or more) of the identified mechanisms are altered. There are many approaches to identify, quantify and illustrate causal relationships. For the scope of this paper, directed graphs are employed as causal models. If the directed graph lacks cycles it is known as a directed acyclic graph (DAG). A node in such a graph represents an observed data element while a directed edge connecting two nodes represents a causal relationship between two variables. The developed causal methods are designed to extract causal models from simulation models and from experimental data. Causal models capture the causal relationships between data elements (e.g., simulated and experimental data). In this context, validation and verification are performed by comparing causal models. The proposed approach does not only inform system analysts on how a simulation model matches real-world data, but also identifies elements of the simulation model that should be revised when discrepancies between simulation and experimental data are observed. Through these causal methods, analysts have a means to identify the portion of the model equation(s) that are behind an edge connecting two variables. Hence, once the structural differences between causal models have been determined, model calibration can occur by changing only those model parameters that impact the identified causal relationships.

97 MATHEMATICS AND COMPUTING↗

Ultrawide bandgap semiconductor heterojunction p–n diodes with distributed polarization-doped p-type AlGaN layers on bulk AlN substrates

Ultrawide bandgap heterojunction p–n diodes with polarization-induced AlGaN p-type layers are demonstrated using plasma-assisted molecular beam epitaxy on bulk AlN substrates. Current–voltage characteristics show a turn-on voltage of Vbi≈5.5 V, a minimum room temperature ideality factor of η≈1.63, and more than 12 orders of current modulation at room temperature. A stable current operation of the ultrawide bandgap semiconductor diode is measured up to a temperature of 300 °C. The one-sided n+–p heterojunction diode design enables a direct measurement of the spatial distribution of polarization-induced mobile hole density in the graded AlGaN layer from the capacitance–voltage profile. The measured average mobile hole density is p∼5.7×1017 cm−3, in close agreement with what is theoretically expected from distributed polarization doping. Light emission peaked at 260 nm (4.78 eV) observed in electroluminescence corresponds to interband radiative recombination in the n+ AlGaN layer. A much weaker deep-level emission band observed at 3.4 eV is attributed to cation-vacancy and silicon complexes in the heavily Si-doped AlGaN layer. These results demonstrate that distributed polarization doping enables ultrawide bandgap semiconductor heterojunction p–n diodes that have wide applications ranging from power electronics to deep-ultraviolet photonics. These devices can operate at high temperatures and in harsh environments.

Physics↗

A Full-Stack Exploration of Language-Based Parallelism in Fortran 2023

This poster explores native parallel features in Fortran 2023 through the lens of supporting applications with libraries, compilers, and parallel runtimes. The language revision informally named Fortran 2008 introduced parallelism in the form of Single Program Multiple Data (SPMD) execution with two broad feature sets: (1) loop-level parallelism via do concurrent and (2) a Partitioned Global Address Space (PGAS) comprised of distributed “coarray” data structures. Fortran’s native parallelism has demonstrated high performance [1] and reduced the burden of inserting what sometimes amounts to more directives than code. Several compilers support both feature sets, typically by translating do concurrent into serial do loops annotated by parallel directives and by translating SPMD/PGAS features into direct calls to a communication library. Our research focuses primarily on two questions: (1) can the compiler’s parallel runtime library be developed in the language being compiled (Fortran) and (2) can we define an interface to the runtime that liberates compilers from being hardwired to one runtime and vice versa. We are answering these questions by developing the Parallel Runtime Interface for Fortran (PRIF) [2] and the Co-Array Fortran Framework of Efficient Interfaces to Network Environments (Caffeine) [3]. Caffeine is initially targeting adoption by LLVM Flang, a new open-source Fortran compiler developed by a broad community in industry, academia, and government labs. We are also exploring the use of these features in Inference-Engine, a deep learning library designed to facilitate neural network training and inference for high-performance computing applications written in modern Fortran.

Rasmussen, Katherine↗

Adaptive Cybersecurity for Distributed Energy Resources (AdCyDER): Online Reinforcement Learning with Stackelberg-Optimized Defenses — Pipeline Architecture, Evaluation Methodology, and Findings from a Synthetic-Data Evaluation

This report documents the design and evaluation of an integrated online-learning pipeline developed within the AdCyDER project for Distributed Energy Resource (DER) cybersecurity. The pipeline couples a Reinforcement Learning (RL) attack classifier — which produces an attack-type probability distribution — with a Stackelberg game-theoretic (GT) defense selector that consumes those distributions alongside SME-encoded priors over (defense, attack) effectiveness pairings and perdefense costs to choose grid-health-preserving defenses. The objective is not attack classification per se but production of distributions that drive effective defense selection through the Stackelberg layer, learned from delayed grid-health feedback rather than labeled attack data. AdCyDER as a whole is broader than the work presented here; this report covers the specific RL/GT loop integration and its evaluation. We present the integrated pipeline (SCADA telemetry with Fronius inverter physics, Suricata IDS, time-windowed aggregation, per-facility LSTM classifier, Stackelberg optimizer, OpenC2 actuators), an experimental campaign of 28 eight-hour iterations across three baseline modes, and a pipeline-ordered diagnostic protocol. The protocol identifies two distinct failure modes within the loop: paired supervised ceilings on the same features establish that the deployed online RL classifier (macro F1 ≈ 0.07) sits at least 4.7× below a same-architecture supervised LSTM (≈ 0.34) and 10–11× below a linear feature-signal ceiling (≈ 0.70–0.79 depending on per-facility isolation), localizing the dominant failure to the training procedure; and the reward signal driving online updates carries weak directional coupling with classifier correctness in the methodology-expected direction (multi-lens convergent: top-decile P(true) records produce more frequent state changes and slightly larger improvements, top-vs-bot Cohen’s 𝑑 ≈ −0.19), but at effect magnitudes too small to drive gradient-based learning at the campaign sample size. The original learning hypothesis is not supported by the data. The primary contributions are the diagnostic methodology — proposed as a transferable falsification protocol for online RL/GT defense pipelines learning from delayed environmental reward — and the open, reproducible experimental infrastructure. We outline reward reformulation as the highest-priority aspirational next step given the underpowered-but-aligned Q6 reading, with hardware-in-the-loop evaluation as the broadest scope-expansion option.

Blakely, Benjamin [Argonne National Laboratory (AN↗