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Dataset for manuscript "Consequences of the failure of equipartition for the p-V behavior of liquid water and the hydration free energy components of a small protein"

Previously, we showed that in the molecular dynamics simulation of a rigid model of water it is necessary to use an integration time-step dt that is less than or equal to 0.5 fs to ensure equipartition between translational and rotational modes. We extended that study in the NVT ensemble to NpT conditions and to an aqueous protein. We study neat liquid water with the rigid, SPC/E model and the protein BBA (PDB ID: 1FME) solvated in the rigid, TIP3P model. We examined integration time-steps ranging from 0.5 fs to 4.0 fs for various thermostat plus barostat combinations. We find that a small time-step, dt, is necessary to ensure consistent prediction of the simulation volume. Hydrogen mass repartitioning alleviates the problem somewhat, but is ineffective for the typical time-step used with this approach. The compressibility, a measure of volume fluctuations, is seen to be sensitive to dt. Using the mean volume estimated from the NpT simulation, we examined the electrostatic and van der Waals contribution to the hydration free energy of the protein in the NVT ensemble. These contributions are also sensitive to dt. In going from a time-step of 2 fs to a time-step of 0.5 fs, the change in the net electrostatic plus van der Waals contribution to the hydration of BBA is already in excess of the folding free energy reported for this protein. The data-set contains the simulation metadata and log files that support the claims noted above.

59 BASIC BIOLOGICAL SCIENCES↗

Model Development and Analysis of a High-Fidelity Neutron Transport Sensor: The Quadrupole Detector Concept for Measurement of the Neutron Flux Gradient

Accurate reconstruction of the neutron flux distribution within a reactor core is essential for safe and efficient reactor operation. Traditional power shape synthesis in Light Water Reactors relies on hundreds of in-core detectors. However, this approach becomes impractical for Advanced Reactors and Microreactors due to limited space and harsh environments. To address this challenge, we propose a data-driven methodology that combines high-fidelity modeling with real-time ex-core sensor measurements, enabling the reconstruction of core power distribution while minimizing the reliance on intrusive in-core instrumentation. This project began in FY24 and achieved two initial milestones: (1) the definition of a three-year development plan for a Digital Twin framework and (2) the development of high-fidelity neutronics models of the Purdue University Reactor One (PUR-1) using both MCNP6 and OpenMC. The PUR-1 reactor, a zero-power facility, was selected due to its suitability for neutronics-focused modeling and the availability of experimental data for validation. Both models were benchmarked using neutron flux measurements obtained from irradiated gold foils, which were strategically placed within the core during a dedicated campaign in July 2024. This report marks the continuation and completion of those foundational tasks. The OpenMC model has been refined (improved geometric accuracy, expanded cross-section libraries, and refined sampling) and validated using additional experimental data. An updated sensor design—based on quadrupole configuration—was designed to measure both ex-core flux and its spatial gradient. These measurements will serve as inputs to a neural network-based reconstruction algorithm. Finally, the methodology was demonstrated on a two-dimensional test case representative of the heterogeneous material composition of the PUR-1 reactor core. A neural network implementation of the Kirchhoff-Helmholtz integral equation was employed to solve the boundary value problem using peripheral sensor measurements. The preliminary results confirm the strong potential of the proposed approach for accurate and minimally invasive neutron flux reconstruction.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Reservoir Sediment Management and Monitoring Database

Overview This dataset compiles dam sediment management and monitoring information from surveys, case studies, and journal articles. Additionally, features described by the National Inventory of Dams (i.e., presence of sluice gates) are included to indicate known infrastructure features that may address sediment releases. The location and description of records from downstream monitoring gages are catalogued in order to help with tracking conditions over time (e.g., before and after management actions, as operations change, etc.). The data help address national scale understanding of challenges and solutions related to the accumulation of sediment behind a dam as well as downstream passage. Sediment trapping causes problems as it reduces storage capacity, disrupts dam and reservoir function, impedes access for recreation, alters water quality/habitat conditions, and contributes to riverbank and coastal erosion within the reservoir. Data compilation from a variety of sources is a first step towards assessing system-wide efficacy of management solutions. This dataset was developed under the Water Power Technologies Office funded effort which began as a Seedling on Reservoir Sedimentation Data, and was supported by the Reservoir Sedimentation Modeling Framework and Data Analysis project. These projects have addressed challenges in describing sediment transport, trapping, and management at dams throughout the US. Methodology An outer join on dams/reservoirs with surveys and survey reports (documented in the RESSED database, USBR or USACE databases, project websites, etc.) with the National Inventory of Dams, based on the NIDID to determine dams with documented management and/or sluice gates. Additional dams with documented management activity were identified through review of technical articles from the past 25 years in Journal of Hydrology, Journal of Water Resources Planning and Management, Geomorphology, Journal of Hydraulic Engineering, Water, Journal of Cleaner Production, International Journal of Sediment Research, Nature Scientific Reports, Earth Surface Processes and Landforms, and Environmental Science and Pollution Research. Individual records were created for each survey or management activity documented. To evaluate downstream sediment monitoring records, the nhdPlusTools and dataRetrieval packages in R were used to find gages within 10km of each dam in the management database. Length of record and location of matched gages were retrieved for those parameters relevant to sediment concentration or total sediment discharge.

Hansen, Carly [ORNL] (ORCID:0000000193280838)↗

Significance and challenges in dissecting cancer-bacteriome interactions

Cancer is the leading cause of death around the world. While some types of cancer have become manageable due to advancements in medicine, most cancers still lack available cures and treatments. Recent studies have shown that changes in the human microbiome, especially in the bacteriome, are associated with some cancers. Certain bacterial strains have been reported to promote the initiation and progression of cancer in humans. Other studies have used sequencing to observe changes in the bacteriome of healthy and cancer patients. However, studies that investigate the interactions between cancer cells and the complex bacteriome as a whole remain scarce. This is due to the absence of experimental methods to study the interactions between cancer cells and complex bacterial populations, which has delayed the progress in identifying cancer-causing and cancer-inhibiting bacteria, and in understanding the bacterial interactions and their influence on host cells. Here, we review approaches to studying cancer cell interactions with complex bacteriomes and suggest possible routes to overcome this problem, highlighting the need for interdisciplinary studies that may help advance this field. We speculate that a good understanding of cancer-bacteriome interactions may open the door to new lines of holistic bacteriotherapy for cancer that is otherwise unavailable.

59 BASIC BIOLOGICAL SCIENCES↗

Modeling of Macroscopic Dynamics in Three-Dimensional Plasma Configurations (Final Technical Report)

A numerical simulation-based study to investigate the stability properties of inherently three-dimensional plasma magnetic configurations is presented. These configurations, called stellarators and heliotrons, use external helical coils to provide the twisting magnetic field that is required to confine ionized plasma particles. In contrast to the tokamak configuration, which nominally has the property of axisymmetry, electrical current does not need to be induced in stellarator and heliotron plasma. Experiments have shown that these three-dimensional configurations are remarkably robust to macroscopic instability, even when driven to relatively high levels of plasma pressure. Our understanding of how the plasma is able to withstand macroscopic instability will be enhanced by the work proposed here. The effort will generalize existing numerical modeling capability, and it will apply the new capability to model macroscopic dynamics in these three-dimensional configurations. The development work has been applied to the NIMROD simulation code (https://nimrodteam.org) that was originally based on axisymmetric problem domains. It has been generalized to accommodate the three-dimensional shaping of the plasma volume in stellarators and heliotrons. Its use of equilibrium data has also been generalized, and the implementation allows different numerical representation of the magnetic field. Analysis has been performed to inform the selection of numerical methods, and a method to accelerate the iterative solution of the necessary algebraic systems has been developed and implemented. Verification of the new NIMSTELL code on benchmark problems has also been an important part of the effort.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Prediction of an alternative high-pressure route to polymeric carbon dioxide as a metastable energetic material

The use of pressure to obtain new materials that can be recovered under ambient conditions is a central problem in high-pressure physics. Despite decades of research, this goal has only been achieved in the laboratory for a few notable examples, such as diamond and cubic boron nitride. An area of significant interest is the transformation under compression of light-element molecular compounds to extended covalent-bonded (polymeric) solids. Among them, CO 2 has been extensively studied because of its status as a prototypical simple molecular system with a rich phase diagram and due to its fundamental role in Earth’s physics and chemistry. One of its polymeric crystalline phases, accessible at extreme pressures and temperatures, has been recently quenched to ambient pressure, but below room temperature. Here we report ab initio calculations predicting that isothermal compression of a carbon monoxide and oxygen mixture (CO+O 2 ), rather than the compound CO 2 , lowers the onset of C-polymerization at room temperature from ~ 118 GPa to ~ 7 GPa (complete by ~ 23 GPa). Moreover, it leads to the formation of an intrinsically different polymer with enhanced metastability. We predict that this dense phase is an energetic material which can potentially be recovered to ambient pressure and temperature.

Paul, Reetam [Lawrence Livermore National Laborato↗

RANGE: A robust adaptive nature-inspired global explorer of potential energy surfaces

With the growing demand for realistic representations of chemical structures and the advent of exascale computing, the intelligent sampling of potential energy surfaces and efficient identification of global minima have become more essential but also more feasible. Building on prior studies demonstrating the efficiency of the Artificial Bee Colony (ABC) swarm intelligence algorithm, we report a hybrid metaheuristic framework that integrates the adaptive exploration capabilities of ABC coupled with the exploitation strengths of genetic algorithms (GA) in a scalable, Python-based implementation. The resulting tool, RANGE (Robust Adaptive Nature-inspired Global Explorer), provides seamless interfaces to multiple potential energy evaluators, either directly or via widely used Python libraries, and is designed for high-performance computing environments. We describe the implementation details of RANGE and evaluate its performance, relative to ABC- or GA-alone based algorithms, on a variety of chemical systems, including molecular clusters and heterogeneous surfaces. In conclusion, our results demonstrate RANGE’s efficiency, robustness, and broad applicability in addressing challenging global optimization problems in computational chemistry and materials science.

Algorithms and data structure↗

Multiphysics and Multiscale Simulation Methods for Electromagnetic Energy Assisted Fossil Fuel to Hydrogen Conversion (Final Scientific/Technical Report)

This report summarizes the technical accomplishments of the four-year research project “Multiphysics and Multiscale Simulation Methods for Electromagnetic Energy Assisted Fossil Fuel to Hydrogen Conversion” (Award No. DE-FE0032092), conducted at Howard University and the University of Houston (subawardee) from September 2021 to August 2025. The project successfully achieved all four major objectives: 1. 3D Structural Characterization – Developed 3D optical imaging and mechanical sectioning methods to characterize catalyst distribution and support morphology in nickel foam substrates. Successfully reconstructed 3D geometries and imported them into COMSOL Multiphysics for electromagnetic simulations. 2. EM Hotspot Simulation – Created all-frequency stable electromagnetic formulations and 3D nodal discontinuous Galerkin (NDG) methods for coupled electromagnetic-thermal-fluid problems in multiscale catalytic media. Demonstrated stable solutions from DC to microwave frequencies. 3. Multiphysics Coupling – Developed multiscale simulation methods coupling FEM electromagnetic solvers with thermal transport equations. Reactive molecular dynamics (ReaxFF MD) simulations were performed to investigate catalytic reaction mechanisms at the atomistic level. Demonstrated electromagnetic-thermal co-simulation capabilities for porous catalyst structures. 4. System Optimization – Designed and optimized EM-assisted catalytic systems using nickel foam and carbon foam structures, demonstrating significant temperature increases due to microwave heating. Observed and characterized plasma generation in carbon fiber catalysts. Investigated multiple reaction chamber geometries for improved microwave energy deposition. The project produced significant scientific contributions including 15+ peer-reviewed publications, trained multiple Ph.D. students and undergraduate researchers, and advanced the understanding of microwave-assisted hydrogen production from fossil fuels.

08 HYDROGEN↗

Consequences of the failure of equipartition for the p – V behavior of liquid water and the hydration free energy components of a small protein

Earlier we showed that in the molecular dynamics simulation of a rigid model of water it is necessary to use an integration time-step δ t ≤ 0.5 fs to ensure equipartition between translational and rotational modes. Here we extend that study in the NVT ensemble to NpT conditions and to an aqueous protein. We study neat liquid water with the rigid, SPC/E model and the protein BBA (PDB ID: 1FME) solvated in the rigid, TIP3P model. We examine integration time-steps ranging from 0.5 fs to 4.0 fs for various thermostat plus barostat combinations. We find that a small δ t is necessary to ensure consistent prediction of the simulation volume. Hydrogen mass repartitioning alleviates the problem somewhat, but is ineffective for the typical time-step used with this approach. The compressibility, a measure of volume fluctuations, and the dielectric constant, a measure of dipole moment fluctuations, are also seen to be sensitive to δ t . Using the mean volume estimated from the NpT simulation, we examine the electrostatic and van der Waals contribution to the hydration free energy of the protein in the NVT ensemble. These contributions are also sensitive to δ t . In going from δ t = 2 fs to δ t = 0.5 fs, the change in the net electrostatic plus van der Waals contribution to the hydration of BBA is already in excess of the folding free energy reported for this protein.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Environmental Extremes: Building a New Research Partnership between the University of Nevada Reno and the Pacific Northwest National Laboratory (Final Report)

This project focused on strengthening research partnership and collaboration between the University of Nevada, Reno (UNR) and the Pacific Northwest National laboratory (PNNL) in two focused areas: wildfires and hydrology in the context of environmental extremes. The goal was to overcome barriers and bring UNR university researchers, students, and postdocs up to speed and entrained into DOE/SC/BER /Earth and Environmental System Science Division’s (EESSD) environmental research enterprise. UNR continues to work with the Earth and Biological Sciences Directorate (EBSD) at PNNL to create a broad new collaborative research program connecting scientists and research faculty at the two institutions. This research partnership has been designed to increase the capabilities and velocities of both institutions by developing long-term relationships between researchers from each institution, exposing university researchers to the deep capabilities in the DOE National Laboratories and user facilities, and establishing a pipeline of skilled and experienced graduate students and postdoctoral researchers ready to work alongside DOE scientists to take on grand challenge science problems. These collaborations are intended to ultimately benefit the public by advancing scientific discovery, unleashing the scientific potentials through collaboration and connection, enriching the technical and scientific competitiveness of our nation, and enabling the development of a skilled workforce to tackle the critical scientific challenges that face our nation’s security, infrastructure, and prosperity.

54 ENVIRONMENTAL SCIENCES↗

Reconstruction of boosted and resolved multi-Higgs-boson events with symmetry-preserving attention networks

The production of multiple Higgs bosons at the CERN LHC provides a direct way to measure the trilinear and quartic Higgs self-interaction strengths as well as potential access to beyond the standard model effects that can enhance production at large transverse momentum p T . The largest event fraction arises from the fully hadronic final state in which every Higgs boson decays to a bottom quark-antiquark pair ($b\bar{b}$). This introduces a combinatorial challenge known as the jet assignment problem: assigning jets to sets representing Higgs boson candidates. Symmetry-preserving attention networks (SPA-Nets) have been developed to address this challenge. However, the complexity of jet assignment increases when simultaneously considering both H → $b\bar{b}$ reconstruction possibilities, i.e., two “resolved” small-radius jets each containing a shower initiated by a b quark or one “boosted” large-radius jet containing a merged shower initiated by a $b\bar{b}$ pair. The latter improves the reconstruction efficiency at high p T . In this work, we introduce a generalization to the SPA-Net approach to simultaneously consider both boosted and resolved reconstruction possibilities and unambiguously interpret an event as “fully resolved”, “fully boosted”, or in between. We report the performance of baseline methods, the original SPA-Net approach, and our generalized version on nonresonant HH and HHH production at the LHC. Considering both boosted and resolved topologies, our SPA-Net approach increases the Higgs boson reconstruction purity by 56–80% and the efficiency by 37–38% compared to the baseline method depending on the final state.

Higgs Production↗

Bringing the Peccei-Quinn mechanism down to Earth

It is conventionally assumed that the physics underlying the Peccei-Quinn (PQ) mechanism for addressing the strong C P problem is at very high energies, orders of magnitude above the weak scale. However, this may not be the case in general and the associated PQ boson ϕ , besides the signature state, i.e., the ultralight axion a , may emerge well below the weak scale. We consider this possibility and examine some of the conditions for its viability. The example model proposed here may also provide the requisite Standard Model Higgs mass parameter, without invoking new scalars above the giga-electron-volt (GeV) scale. The corresponding parameter space can maintain against quantum corrections. This scenario, depending on the choice of parameters, can potentially be constrained by flavor data. We point out that the current mild excess in B + → K + ν ν ¯ , reported by the Belle II experiment, could in principle be explained in this setup as B + → K + ϕ and B + → K + a , with both ϕ and a escaping the detector as missing energy. For a sufficiently heavy PQ boson, in the GeV regime (as the preferred explanation of the Belle II excess), one can separate these two contributions, due to the difference in K + momenta. In this case, the axion may also affect lighter meson, e.g., kaon, decays while ϕ would not be a kinematically allowed final state. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Nuclear Safety [Vol. 30, No. 1, January-March 1989]

Nuclear Safety is a review journal that covers significant developments in the field of nuclear safety. Its scope includes the analysis and control of hazards associated with nuclear energy, operations involving fissionable materials, and the products of nuclear fission and their effects on the environment. Primary emphasis is on safety in reactor design, construction, and operation; however, the safety aspects of the entire fuel cycle, including fuel fabrication, spent-fuel processing, nuclear waste disposal, handling of radioisotopes, and environmental effects of these operations, are also treated. Table of Contents for this issue follows. GENERAL SAFETY CONSIDERATIONS: 1 International Conference on Thermal Reactor Safety: NUCSAFE 88 by A. P. Malinauskas and J. G. Pruett; ACCIDENT ANALYSIS: 18 Chernobyl Today: State of Research by A. Yu. Gagarinskii; CONTROL AND INSTRUMENTATION: 23 Problems Associated with Routine In-Plant Radioactive Effluent Monitoring Systems at U.S. Light-Water Reactors by Barry G. Wahlig, David M. Walker, Mahmoud R. Ghavi, and John M. Palms; DESIGN FEATURES: 34 Twentieth DOE/NRC Nuclear Air-Cleaning Conference by R. R. Bellamy, D. W. Moeller, and M. W. First, 46 Design Options for the Core Support Structure for Liquid-Metal-Cooled Reactor Plants by J. P. Burelbach, W. J. Kann, J. G. Saiveau, and R. W. Seidensticker; ENVIRONMENTAL EFFECTS: 53 The Radiological Consequences of the Chernobyl Accident by L. V. Konstantinov and A. J. González; WASTE AND SPENT FUEL MANAGEMENT: 70 Activities Related to Waste Management Compiled by E. G. Silver; OPERATING EXPERIENCES: 80 Fuel Performance Annual Report for 1986 by W. J. Bailey, 103 Safety Considerations Related to 12-Hour Shift Schedules by S. Gould, 105 Reactor Shutdown Experience Compiled by J. W. Cletcher, 108 Operating U.S. Power Reactors Compiled by E. G. Silver; RECENT DEVELOPMENTS: 130 General Administrative Activities Compiled by E. G. Silver, 140 Reports, Standards, and Safety Guides by D. S. Queener, 145 Status of Power-Reactor Licensing Activities Compiled by E. G. Silver, 153 Proposed Rule Changes as of Sept. 30, 1988; ANNOUNCEMENTS: 69 Northwestern University Short Course on Radiation Safety, 79 International Seminar on Fission Product Transport Processes in Reactor Accidents, 129 Harvard School of Public Health Offers Short Courses, 152 MIT Offers Summer Short Courses on Reactor Safety and Nodal Analysis, 152 Seminar on Use of PCs in Probabilistic Safety Analysis, 157 The Authors, 160 Indexes to Nuclear Safety, Volume 29.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Nuclear Safety [Vol. 30, No. 1, January-March 1989]

Nuclear Safety is a review journal that covers significant developments in the field of nuclear safety. Its scope includes the analysis and control of hazards associated with nuclear energy, operations involving fissionable materials, and the products of nuclear fission and their effects on the environment. Primary emphasis is on safety in reactor design, construction, and operation; however, the safety aspects of the entire fuel cycle, including fuel fabrication, spent-fuel processing, nuclear waste disposal, handling of radioisotopes, and environmental effects of these operations, are also treated. Table of Contents for this issue follows. GENERAL SAFETY CONSIDERATIONS: 1 International Conference on Thermal Reactor Safety: NUCSAFE 88 by A. P. Malinauskas and J. G. Pruett; ACCIDENT ANALYSIS: 18 Chernobyl Today: State of Research by A. Yu. Gagarinskii; CONTROL AND INSTRUMENTATION: 23 Problems Associated with Routine In-Plant Radioactive Effluent Monitoring Systems at U.S. Light-Water Reactors by Barry G. Wahlig, David M. Walker, Mahmoud R. Ghavi, and John M. Palms; DESIGN FEATURES: 34 Twentieth DOE/NRC Nuclear Air-Cleaning Conference by R. R. Bellamy, D. W. Moeller, and M. W. First, 46 Design Options for the Core Support Structure for Liquid-Metal-Cooled Reactor Plants by J. P. Burelbach, W. J. Kann, J. G. Saiveau, and R. W. Seidensticker; ENVIRONMENTAL EFFECTS: 53 The Radiological Consequences of the Chernobyl Accident by L. V. Konstantinov and A. J. González; WASTE AND SPENT FUEL MANAGEMENT: 70 Activities Related to Waste Management Compiled by E. G. Silver; OPERATING EXPERIENCES: 80 Fuel Performance Annual Report for 1986 by W. J. Bailey, 103 Safety Considerations Related to 12-Hour Shift Schedules by S. Gould, 105 Reactor Shutdown Experience Compiled by J. W. Cletcher, 108 Operating U.S. Power Reactors Compiled by E. G. Silver; RECENT DEVELOPMENTS: 130 General Administrative Activities Compiled by E. G. Silver, 140 Reports, Standards, and Safety Guides by D. S. Queener, 145 Status of Power-Reactor Licensing Activities Compiled by E. G. Silver, 153 Proposed Rule Changes as of Sept. 30, 1988; ANNOUNCEMENTS: 69 Northwestern University Short Course on Radiation Safety, 79 International Seminar on Fission Product Transport Processes in Reactor Accidents, 129 Harvard School of Public Health Offers Short Courses, 152 MIT Offers Summer Short Courses on Reactor Safety and Nodal Analysis, 152 Seminar on Use of PCs in Probabilistic Safety Analysis, 157 The Authors, 160 Indexes to Nuclear Safety, Volume 29.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Forward variable selection enables fast and accurate dynamic system identification with Karhunen-Loève decomposed Gaussian processes

A promising approach for scalable Gaussian processes (GPs) is the Karhunen-Loève (KL) decomposition, in which the GP kernel is represented by a set of basis functions which are the eigenfunctions of the kernel operator. Such decomposed kernels have the potential to be very fast, and do not depend on the selection of a reduced set of inducing points. However KL decompositions lead to high dimensionality, and variable selection thus becomes paramount. This paper reports a new method of forward variable selection, enabled by the ordered nature of the basis functions in the KL expansion of the Bayesian Smoothing Spline ANOVA kernel (BSS-ANOVA), coupled with fast Gibbs sampling in a fully Bayesian approach. It quickly and effectively limits the number of terms, yielding a method with competitive accuracies, training and inference times for tabular datasets of low feature set dimensionality. Theoretical computational complexities are O ( N P 2 ) in training and O ( P ) per point in inference, where N is the number of instances and P the number of expansion terms. The inference speed and accuracy makes the method especially useful for dynamic systems identification, by modeling the dynamics in the tangent space as a static problem, then integrating the learned dynamics using a high-order scheme. The methods are demonstrated on two dynamic datasets: a ‘Susceptible, Infected, Recovered’ (SIR) toy problem, along with the experimental ‘Cascaded Tanks’ benchmark dataset. Comparisons on the static prediction of time derivatives are made with a random forest (RF), a residual neural network (ResNet), and the Orthogonal Additive Kernel (OAK) inducing points scalable GP, while for the timeseries prediction comparisons are made with LSTM and GRU recurrent neural networks (RNNs) along with the SINDy package.

Hayes, Kyle↗

A Data-Agnostic, Continuous Machine Learning Framework for Application in High Energy Physics and Beyond: Phase 1 Final Scientific/Technical Report

This Phase 1 effort has focused on the development of continual learning frameworks for use in machine learning, specifically in the applied context of High Energy Physics (HEP). Machine learning (ML) is a transformative technology by which computers, typically through the use of neural networks, are able to perform tasks with proficiency that rivals or surpasses that of human users. Model Degradation & Catastrophic Forgetting are two undesired phenomena which can occur in ML where the performance of a model degrades when either deployed on novel data streams, or trained on novel data which are sufficiently different than the data the models were initially trained on. A natural example where these sorts of effects can be observed is in the performance of detectors in harsh environments, where the detector signature may change over the lifetime of the detector as it ages and deteriorates — precisely what occurs in the experiments conducted in HEP. Real world HEP data is therefore an excellent test-ground and use-case for Continual Learning paradigms, which are techniques used in ML to counteract these problems. Ensemble learning is one such technique, where multiple smaller models are trained on subsets of the overall data and are ensembled together during inference. The intuition behind this technique is that, although there are shifts in the distributions which govern the incoming data streams, these shifts are not expected to be homogeneous or global. If a sufficient diversity in solutions within the various sub-models has been achieved, then at least one sub-model is expected to retain its performance within the overall ensemble. One further strength of this approach is that the architectures of the various models do not need to be identical, and in fact even different modalities of data can naturally be combined in this way. This work focused on applying ensemble learning techniques to derive results using two main datasets, anomaly detection in HEP data & time-series forecasting in semiconductor manufacturing data. Semiconductor manufacturing involves data with surprising similarity to that of HEP (e.g. wafer maps look very similar to digi-occupancy maps) and Cerium Lab’s prominence within the semiconductor industry makes semiconductor manufacturing a natural opportunity for commercialization of this work. Our efforts have led to two strong results. The first is that we evaluated the proposed ensembling techniques using previously proposed machine learning architectures for use in anomaly detection, namely AutoEncoder based models and their derivatives. We also developed new architectures which have not been evaluated in this context before. In fact, this work marks the first use of Vision Transformers for anomaly detection in HEP. Second, we demonstrated that ensemble learning significantly improves model performance in scenarios prone to degradation, validating its effectiveness across both HEP and semiconductor datasets. These results further support ensemble learning as a powerful strategy for mitigating catastrophic forgetting and maintaining robust performance in evolving data environments.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Design Basis Document / Owner’s Technical Specification for Nitrate Salt Systems in CSP Projects: Volume 1 Specifications for Parabolic Trough Projects, Volume 2 - Specifications for Central Receiver Projects, Volume 3 - Narrative

Design Basis Documents / Owner’s Technical Specifications are developed for parabolic trough and central receiver power plants using nitrate salt as the heat transport fluid and the thermal storage medium. The goals were to 1) distill the successful experience with nitrate salt systems from as many commercial projects as possible, 2) provide technical bases for equipment design/selection that an owner can impose on an EPC contractor, 3) compile this information in one location to provide guidance on salt systems that is as broadly applicable to as many projects as possible, and 4) work toward an industry consensus on a Design Basis Document that reflects the lessons learned from earlier commercial projects. The document allows an owner to provide design guidance, and to impose a minimum set of requirements, above and beyond those in the normal Codes and Standards, on an EPC contractor in an effort to avoid a repeat of past mistakes. If successful, this would allow salt systems to achieve the same levels of reliability and availability as commercial parabolic trough plants using diphenyl oxide / biphenyl (i.e., Dowtherm A, Therminol VP-1) as the heat transfer fluid. The report consists of 3 volumes: • Volume 1 - Specifications for Parabolic Trough Projects • Volume 2 - Specifications for Central Receiver Projects • Volume 3 - Narrative Volumes 1 and 2 include discussions of the following topics: • Plant functional requirements for the salt systems • Plant operating states, and transitions between states, for the salt systems • Risk analysis of the principal salt components • Plant requirements for the salt systems to meet the functional and the operating requirements • Type of specification for the principal salt components: functional; or prescriptive • Current state of the art for salt systems. Volume 3 discusses a number of cases in which the salt equipment at commercial parabolic trough and central receiver projects has not met the projected levels of reliability and availability. Possible reasons for the sources of the problems are discussed, as is a range of possible alternate designs that could avoid the known problems.

14 SOLAR ENERGY↗

Measurement of the Static Nonlinear Third-Order Elastic Moduli of Rocks: Problems and Applicability

The third-order elastic (TOE) model has been used to describe the widely observed nonlinear mechanical behaviors of earth materials. In addition to linear elastic constants ( λ , μ ), three nonlinear elastic moduli ( A , B , C ) are required for isotropic rocks. Contrary to previous research on dynamic TOE moduli, this study followed the protocol to measure strain and stress under uniaxial and hydrostatic compressive tests statically, which were later used to invert for the full set of TOE moduli for four standard rock types with differing pore structures of a porous oolitic limestone, quartz-rich sandstones, and a dense crystalline basalt. The applicability of the TOE model to characterize nonlinearity depends on the fulfillment of path-independence and small-strain assumptions. Using the measured static TOE moduli, the finite element model demonstrates that the stress in the vicinity of the wellbore is more amplified than the stress in the linear elastic case, which leads to a wider zone of rock failure around the wellbore. Due to the long-standing discrepancy between static and dynamic moduli, the rarely reported full set of static TOE moduli is necessary and will benefit future research in understanding the effect of rock nonlinearity on geophysical and geomechanical applications, such as long-term safe storage of CO 2 and generating process of geohazards.

58 GEOSCIENCES↗