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At least 757 records · Page 42

Predictions of Boron Phase Stability Using an Efficient Bayesian Machine Learning Interatomic Potential

Thermodynamic phase stability of three elemental boron allotropes, i.e., α-B, β-B, and γ-B, was investigated using a Bayesian interatomic potential trained via a sparse Gaussian process (SGP). SGP potentials trained with datasets from on-the-fly active learning achieve quantum mechanical level accuracy when employed in molecular dynamics simulations to predict wide-ranging thermodynamic, structural, and vibrational properties. The simulated phase diagram (500~1400 K and 0~16 GPa) agrees with experimental measurements. The SGP-based MD simulations also successfully predicted that the B13 defect is critical in stabilizing β-B below 700 K. At higher temperatures, the entropy becomes the dominant factor, making β-B the more stable phase over α-B. Furthermore, this Letter demonstrates that SGP potentials based on a training set consisting of defect-free-only systems could make correct predictions of defect-related phenomena in solid-state crystals, paving the path to investigate crystal phase stability and transitions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Absorption dissymmetry factor enhancement: A data-driven approach to unravel the synthesis knobs of chiral 2D perovskites

Chiral 2D metal halide perovskites (MHPs) are promising for spin-optoelectronic applications, yet their absorption dissymmetry factor (g abs ) exhibits significant variability due to complex, co-dependent structural and experimental factors. Here, we established a data-driven framework using Pearson’s correlation, ANOVA, and Gaussian process regression to identify and model key synthesis “knobs” governing these properties. The analysis revealed that solvent choice is the primary factor driving variability. For acetonitrile-based films, g abs was maximized by optimizing annealing temperature and film thickness. Conversely, films from higher boiling point solvents showed complex dependencies on annealing temperature, excitonic integral intensity, and film texture. These statistical correlations provide a roadmap for the rational design of high-performance chiral MHPs and establish a foundation for future machine learning-driven material exploration.

ANOVA↗

Sensor Drift Estimation for Reactor Systems by Fusing Multiple Sensor Measurements

A nuclear power plant is instrumented with a variety of sensors that monitor its variables to estimate the state and initiate safety actions, if needed. We address the problem of estimating drifts or errors in sensor measurements due to factors such as calibration changes. We propose an information fusion method that uses measurements from other sensors to generate an estimate of a sensor measurement, and its difference from an actual measurement provides an error estimate. We present two fusers based on the ensemble of trees and support vector machine that are trained using sensor measurements collected at an emulated test loop of a pressurized water reactor under no-drift conditions. We present error estimates for a differential pressure sensor of the heat exchanger of the primary coolant system, under twenty controlled scenarios using the test loop. Both positive and negative errors are captured by both methods in scenarios involving calibration drifts, blocking, air gap and electromagnetic interference. The root mean square errors of estimated drifts are typically within 2% percent of the maximum.

Rao, Nageswara↗

Tackling Structures of Long Noncoding RNAs

RNAs are important catalytic machines and regulators at every level of gene expression. A new class of RNAs has emerged called long non-coding RNAs, providing new insights into evolution, development and disease. Long non-coding RNAs (lncRNAs) predominantly found in higher eukaryotes, have been implicated in the regulation of transcription factors, chromatin-remodeling, hormone receptors and many other processes. The structural versatility of RNA allows it to perform various functions, ranging from precise protein recognition to catalysis and metabolite sensing. While major housekeeping RNA molecules have long been the focus of structural studies, lncRNAs remain the least characterized class, both structurally and functionally. Here, we review common methodologies used to tackle RNA structure, emphasizing their potential application to lncRNAs. When considering the complexity of lncRNAs and lack of knowledge of their structure, chemical probing appears to be an indispensable tool, with few restrictions in terms of size, quantity and heterogeneity of the RNA molecule. Probing is not constrained to in vitro analysis and can be adapted to high-throughput sequencing platforms. Significant efforts have been applied to develop new in vivo chemical probing reagents, new library construction protocols for sequencing platforms and improved RNA prediction software based on the experimental evidence.

SHAPE↗

Autonomous System Subversion Tactics: Prototypes and Recommended Countermeasures

One of the fielding requirements for Advanced and Small Modular Reactors (AR/SMR) is the ability to support remote and autonomous operations. Autonomous Control Systems (ACS) are found on platforms such as Autonomous Space Vehicles, Cruise Missiles, and advanced driver-assistance systems. Each of these ACS implementations depends upon a set of decision support subsystems responsible for supporting Autonomous Mission Managers (names vary based upon field and author preferences). These Autonomous Mission Managers receive inputs from system sensors (e.g., LIDAR collection from an automobile travelling down a street; transients from a nuclear reactor), and perform a set of classifications (e.g., Red Traffic Light; Small Pedestrian at 10m; Load Rejection; Single Coolant Pump Trip), and then use these classifications in combination with recommendation algorithms to achieve platform goals (e.g., Stop the Vehicle at the Traffic Light, Avoid the Small Pedestrian; Trip the Reactor to prevent a Safety Event). The design, implementation, and fielding of an ACS capability will alter the cyber-attack surface such that existing risk management plans will need to be updated to include how to protect and defend against data-science and decision-support-system attack classes. These attack classes would include protection of the design and training environments where algorithm selection and testing and training data would be obvious attack vectors. These attack classes would also require an informed set of detection and response procedures to identify anomalous behaviors and document best practices for anomaly assessment and vulnerability mitigation and remediation. Last year we published a Cyber Threat Assessment Methodology for Autonomous and Remote Operations for AR/SMRs along with a companion publication on Cyber Attack and Defense Use Cases. The focus of the methodology was on describing and enumerating ACS processes, components, and functions such that security engineers could: evaluate subversion options against the target; identify threat actor attributes and capabilities derived from each subversion option; and identify security controls and response countermeasures. The Use Cases document offered detailed methodology examples including an assessment of a Military Base SMR, an Autonomous System Decision Loop, and implementation of AR/SMR Machine Learning algorithms. Our proposal at the end of last year was to focus on implementation of subversion prototypes related to the last Use Case area: AR/SMR Machine Learning (ML) Algorithms. We included six attack scenarios in our Use Cases paper: a Poisoning Attack against ML functions implemented using an FPGA; a Trojaning Attack against ML classifiers exploiting the excitability of Nuclear Engineers; a Backdooring Attack against ML Training environments to ensure persistence of an attack vector; a False Positive Evasion Attack against multi-factor Access Control Systems using clever inputs; an Inference Attack against ML models by an Insider with access to the Operational environment; and an Adversarial Reprogramming Attack against a Material Access Control Video Surveillance System. At the beginning of this year these six attack scenarios were provided to our research teams at Georgia Tech and Idaho State University and each team successfully implemented a subversion attack against a ML implementation to include transient misclassifications. While this is a notable outcome from this type of research, this paper offers the reader insight into not only how to structure and execute these types of attacks, but into the thought process behind how the researcher investigated the problem space, performed initial algorithm implementation, and the trial-and-error behind arriving at the successful subversion prototypes. We include in this paper a set of associated Scenarios on how these subversion prototypes could be implemented and an initial set of guidance for AR/SMR architects, Nuclear Regulators, and Cyber Defenders to implement awareness and defense capabilities into their current operational portfolios.

42 ENGINEERING↗

Shear-based deformation processing of age-hardened aluminum alloy for single-step sheet production

Shear-based deformation processing by hybrid cutting-extrusion and free machining are used to make continuous strip, of thickness up to one millimeter, from low-workability AA6013-T6 in a single deformation step. The intense shear can impose effective strains as large as 2 in the strip without pre-heating of the workpiece. The creation of strip in a single step is facilitated by three factors inherent to the cutting deformation zone: highly confined shear deformation, in situ plastic deformation-induced heating and high hydrostatic pressure. The hybrid cutting-extrusion, which employs a second die located across from the primary cutting tool to constrain the chip geometry, is found to produce strip with smooth surfaces (S a < 0.4 μm) that is similar to cold-rolled strip. The strips show an elongated grain microstructure that is inclined to the strip surfaces – a shear texture – that is quite different from rolled sheet. Furthermore, this shear texture (inclination) angle is determined by the deformation path. Through control of the deformation parameters such as strain and temperature, a range of microstructures and strengths could be achieved in the strip. When the cutting-based deformation was done at room temperature, without workpiece pre-heating, the starting T6 material was further strengthened by as much as 30% in a single step. In elevated-temperature cutting-extrusion, dynamic recrystallization was observed, resulting in a refined grain size in the strip. Implications for deformation processing of age-hardenable Al alloys into sheet form, and microstructure control therein, are discussed.

36 MATERIALS SCIENCE↗

Discovery of Stable Surfaces with Extreme Work Functions by High‐Throughput Density Functional Theory and Machine Learning

Abstract The work function is the key surface property that determines the energy required to extract an electron from the surface of a material. This property is crucial for thermionic energy conversion, band alignment in heterostructures, and electron emission devices. This work presents a high‐throughput workflow using density functional theory (DFT) to calculate the work function and cleavage energy of 33,631 slabs (58,332 work functions) that are created from 3,716 bulk materials. The number of calculated surface properties surpasses the previously largest database by a factor of ≈27. Several surfaces with an ultra‐low (<2 eV) and ultra‐high (>7 eV) work function are identified. Specifically, the (100)‐Ba‐O surface of BaMoO 3 and the (001)‐F surface of Ag 2 F have record‐low (1.25 eV) and record‐high (9.06 eV) steady‐state work functions. Based on this database a physics‐based approach to featurize surfaces is utilized to predict the work function. The random forest model achieves a test mean absolute error (MAE) of 0.09 eV, comparable to the accuracy of DFT. This surrogate model enables rapid predictions of the work function (≈ 10 5 faster than DFT) across a vast chemical space and facilitates the discovery of material surfaces with extreme work functions for energy conversion and electronic device applications.

97 MATHEMATICS AND COMPUTING↗

Multiscale modeling of packed-bed microwave reactors and estimation of intrinsic materials' permittivity

Modeling of packed-bed microwave reactors relies on an accurate representation of particle size, shape, and distribution within the bed, as well as the particles' dielectric properties. The measured permittivity of microwave susceptors (powders or structured materials) depends on the geometric features of the particles and the porosity of the bed, as well as the specific form factor of a structured material. These are effective properties and cannot be used to analyze other reactor configurations unless the geometric effects are removed. Therefore, we introduce a methodology for extracting the intrinsic particle permittivity from experimentally measured effective permittivity by combining cavity-based measurements with multiscale simulations and machine learning. Further, we develop the first multiscale model of packed-bed microwave reactors that incorporate particle effects (geometric features, random packing, and particle contact). This approach bridges macroscopic observables with mesoscopic physics, enabling analysis of local hotspots, arcing, and contact effects that control reactor performance. Using polymer-based spherical activated carbon (PBSAC) and silicon carbide (SiC) as examples, we demonstrate that the inferred particle permittivity is consistent with independent experimental heating profiles we collect from microwave reactors without adjustable parameters. Finally, this methodology establishes a foundation for predictive, multiscale design of microwave packed-bed reactors that explicitly accounts for particle-scale effects, enabling the estimation of intrinsic permittivity for the first time.

97 MATHEMATICS AND COMPUTING↗

Investigating the kinetic effect of prenol on iso -octane auto-ignition by means of an experimental and modeling study

A detailed experimental and kinetic modeling study was dedicated to understand the reported octane hyperboosting effect of prenol, by means of the measurement of the ignition delay times of its blends with iso -octane, and measurement of the mole fraction profiles of the fuels and intermediates inside the ULille rapid compression machine. Here, these results show that prenol addition leads to a reduction of the first-stage ignition phenomena and negative temperature coefficient behavior, which is only qualitatively captured by the model and is consistent with knock resistance improvement. It is suggested that this behavior is caused by two different factors. The first originates from gas-phase reactivity of prenol, and spans from the formation of unreactive unsaturated species through resonance-stabilized radicals, thereby constituting a competitive pathway for the radical pool generated by iso -octane. The second is of catalytic nature and cannot be captured by means of gas-phase kinetic modeling, but could also play an important role in the behavior of prenol in internal combustion engines.

42 ENGINEERING↗

Earth's record-high greenness and its attributions in 2020

Terrestrial vegetation is a crucial component of Earth's biosphere, regulating global carbon and water cycles and contributing to human welfare. Despite an overall greening trend, terrestrial vegetation exhibits a significant inter-annual variability. The mechanisms driving this variability, particularly those related to climatic and anthropogenic factors, remain poorly understood, which hampers our ability to project the long-term sustainability of ecosystem services. Here, in this work, by leveraging diverse remote sensing measurements, we pinpointed 2020 as a historic landmark, registering as the greenest year in modern satellite records from 2001 to 2020. Using ensemble machine learning and Earth system models, we found this exceptional greening primarily stemmed from consistent growth in boreal and temperate vegetation, attributed to rising CO 2 levels, climate warming, and reforestation efforts, alongside a transient tropical green-up linked to the enhanced rainfall. Contrary to expectations, the COVID-19 pandemic lockdowns had a limited impact on this global greening anomaly. Our findings highlight the resilience and dynamic nature of global vegetation in response to diverse climatic and anthropogenic influences, offering valuable insights for optimizing ecosystem management and informing climate mitigation strategies.

54 ENVIRONMENTAL SCIENCES↗

Physics and chemistry from parsimonious representations: image analysis via invariant variational autoencoders

Electron, optical, and scanning probe microscopy methods are generating ever increasing volume of image data containing information on atomic and mesoscale structures and functionalities. This necessitates the development of the machine learning methods for discovery of physical and chemical phenomena from the data, such as manifestations of symmetry breaking phenomena in electron and scanning tunneling microscopy images, or variability of the nanoparticles. Variational autoencoders (VAEs) are emerging as a powerful paradigm for the unsupervised data analysis, allowing to disentangle the factors of variability and discover optimal parsimonious representation. Here, we summarize recent developments in VAEs, covering the basic principles and intuition behind the VAEs. The invariant VAEs are introduced as an approach to accommodate scale and translation invariances present in imaging data and separate known factors of variations from the ones to be discovered. We further describe the opportunities enabled by the control over VAE architecture, including conditional, semi-supervised, and joint VAEs. Several case studies of VAE applications for toy models and experimental datasets in Scanning Transmission Electron Microscopy are discussed, emphasizing the deep connection between VAE and basic physical principles. Python codes and datasets discussed in this article are available at https://github.com/saimani5/VAE-tutorials and can be used by researchers as an application guide when applying these to their own datasets.

36 MATERIALS SCIENCE↗

Theory for transport in magnetized plasmas

We present a two fluid model for anomalous thermal, particle and momentum transport which has been derived from kinetic theory using a small parameter ε~10-2. This small parameter can come from either the ratio of wave frequency to cyclotron frequency or the ratio of potential to thermal energies. This fluid model is strongly nonlinear and has an exact closure within the accuracy ε. It can be used to simulate the full radius of a tokamak including internal and edge transport barriers at the same time without introducing any local assumptions for physics model or grid size. It involves a full transport matrix, thus giving possibility for both density and heat pinches. The model can be derived from the Vlasov equation, adding also close collisions and includes particle pinches of the type found in the magnetosphere and in the Massachusetts Institute of Technology elevated dipole machine. Pinches are also in agreement for the heat pinch experiments on Doublet III D including simultaneous particle and heat pinches. For tokamaks it gives the right scaling of confinement time versus heating power. Finally, we have also recovered the Turbulent Equipartition result that the density scales as inverse safety factor q in typical simulations. Thus this model is both fundamental and of high practical use.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

FAIR Interfaces for Geospatial Scientific Data Searches

Several factors must be considered in designing a highly accurate, reliable, scalable, and user-friendly geospatial data search interfaces. This paper examines four critical questions that ought to be considered during design phase: (1) Is the search interface or API that provides the search capability useable by both humans and machines? (2) Are the results consistent and reliable? (3) Is the output response format free to use, community-defined, and non-propriety? (4) Does the API clearly state the usage clauses? This paper discusses how certain data repositories at the US Department of Energy's Oak Ridge National Laboratory apply FAIR data principles to enable geospatial searches and address the above-mentioned questions.

Devarakonda, Ranjeet↗

Integrated Design of Ultradurable, Low CO 2 Alternative Binder Systems via Machine Learning

This ARPA-E project developed a machine learning tool to use in formulation design of cementitious binders for concrete having 50% less embodied CO 2 and possessing twice the durability compared to concrete based on ordinary portland cement (OPC) binders. The technical focus was on limestone/calcined clay cement (LC3), the leading replacement for OPC. Here, hierarchical machine learning (HML) was used to model the flowability, set time, strength, and durability of LC3 concrete. This methodology identifies latent variables derived from domain knowledge and empirical models that develop an accurate model for a response surface from small datasets. For the flowability metric, particle packing was a dominant factor, while strength and durability were both strongly determined by the fraction of metakaolin and the water:solids ratio. Under constraints of water:binder ratio, material performance metrics, embodied CO 2 , and cost per tonne of OPC, multi-objective optimization was used to design binders parameterized by the mineral composition replacing OPC, particle size distributions, and water:solids ratio. The trained algorithm was able to predict multiple mixes met these performance criteria, and experimental testing validated the predictions. The model demonstrated here is relevant for North America, where pure kaolin deposits are found broadly. The approach is being taken forward into commercial application by Ansatz AI, a materials informatics company founded by PI Washburn and co-PI Poczos. Through collaborations with the cement and concrete industry, and funding from SBIR programs, a commercial software will be developed in future research.

36 MATERIALS SCIENCE↗

A Fast Framework for Generating Radioactive Mixture Spectra and Its Application to Remote High-Performance Mixture Identification

Remote detection of radioactive materials in mixtures using handheld or portal detectors remains a challenge because of factors such as low concentration, environmental interference, sensor noise, and other complications. This work introduces a fast framework for generating realistic mixture spectra. Moreover, we present mixture isotope identification using data generated by the fast framework. Researchers have examined a range of conventional and recent algorithms within the fields of machine learning and deep learning. An application to uranium enrichment-level prediction has been included. Extensive simulation experiments validated the efficacy of the proposed framework.

GADRAS↗

Hydrogeologic Setting and Groundwater Contaminant Conceptual Model, Los Alamos National Laboratory - 18681

Our understanding of the complex hydrogeologic setting at Los Alamos National Laboratory (LANL) has evolved significantly over the previous decade. The semi-arid, high-desert setting consists of generally dry drainages in canyons that head either in uplands to the west of the Laboratory or on the high mountain-front plateau where the Laboratory is spread across approximately 40 square miles. Some canyon drainages have spatially limited reaches with perennial surface water from natural runoff and spring sources and/or from permitted effluent sources. The Rio Grande rift basin-fill stratigraphy includes primary volcanic deposits from pyroclastic eruptions and intermediate composition lava flows, and fluvial and alluvial fan deposits. Highly complex and spatially variable stratigraphy governs the occurrences of three groundwater zones: shallow 'alluvial groundwater', deep perched groundwater, and a thick 'regional' aquifer that is the water supply for the community of Los Alamos and the Laboratory. The current understanding of the hydrogeologic framework was greatly expanded as part of a site hydrogeologic characterization program completed in 2005. Higher resolution information exists in area where more detailed groundwater characterization has been conducted to support specific project objectives. A conceptual model for occurrences of contaminants in each of the three groundwater zones is governed by four factors: contaminant solubility/mobility, the mass of historical release, presence of a continuous hydraulic driver, and 'breakthrough' geology, defined as geology conducive to infiltration of shallow groundwater to deeper groundwater zones. The Laboratory's operations were historically somewhat spatially partitioned. Most of the radionuclide work (and historical releases) was conducted in the northern portion of the Laboratory, high explosives work has taken place exclusively in the southwestern portion, and treated sanitary effluent was released at a limited number of outfalls. Historical material disposal areas (MDAs) are dispersed throughout the Laboratory, and active MDAs are all located on a single dry mesa at the eastern part of the Laboratory. Evidence exists of transport of anthropogenic constituents to the regional aquifer. However, years of groundwater characterization have identified only two cases for which all the key factors were present and a complete contaminant pathway to the regional aquifer has resulted in contamination at levels above an applicable standard. Hexavalent chromium contamination associated with historical use as a corrosion inhibitor in a power plant is present beneath Mortandad Canyon, and RDX contamination associated with high-explosives machining is present beneath Canon de Valle. Each of those project areas have refined conceptual and numerical models that address contaminant migration pathways, spatial extent of perched-intermediate groundwater, mass balance, and fate and transport within the regional aquifer. No known contamination is present in the regional aquifer associated with MDAs, and interestingly, much of the Laboratory's groundwater background dataset is from wells located beneath active MDAs. A comprehensive groundwater monitoring program is in place to track the evolution of chromium and RDX contamination, and to identify any other constituents that may be attributable to historical LANL operations. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Surrogate-driven Variance-based Sensitivity Analysis of Thermal Storage Tanks in Integrated Energy Systems

Sensitivity analysis and uncertainty quantification are essential steps for enhancing the accuracy of computational models by identifying and mitigating uncertainties. This study focuses on these steps for the Thermal Energy Delivery System at Idaho National Laboratory, specifically targeting the thermocline tank. Using a Modelica/Dymola simulation model, the study perturbed various design parameters and boundary conditions, including shape factor, porosity, outlet temperature, inlet mass flow rate, and system pressure, to predict and quantify uncertainty in the tank’s ax- ial temperature. A dataset of over 1,000 simulations was generated, and surrogate models were developed using the pyMAISE (Michigan Artificial Intelligence Standard Environment) library, which is an Automatic Machine Learning library for nuclear engineering applications. The optimal model, a feedforward neural network with two hidden layers, achieved an R2 score above 0.99 and a mean absolute error below 1 Kelvin. Sensitivity analyses using Sobol indices and Fourier amplitude sensitivity testing methods on this surrogate model revealed that the inlet mass flow rate at initial timestamps and porosity significantly impacts predicted temperatures across all sensors and time steps.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗

Comparison With Global Soil Radiocarbon Observations Indicates Needed Carbon Cycle Improvements in the E3SM Land Model

We evaluated global soil organic carbon (SOC) stocks and turnover time predictions from a global land model (ELMv1-ECA) integrated in an Earth System Model (E3SM) by comparing them with observed soil bulk and Δ 14 C values around the world. We analyzed observed and simulated SOC stocks and Δ 14 C values using machine learning methods at the Earth System Model grid cell scale (~200 km). In grid cells with sufficient observations, the model provided reasonable estimates of soil carbon stocks across soil depth and Δ 14 C values near the surface but underestimated Δ 14 C at depth. Among many explanatory variables, soil albedo index, soil order, plant function type, air temperature, and SOC content were major factors affecting predicted SOC Δ 14 C values. The influences of soil albedo index, soil order, and air temperature were primarily important in the shallow subsurface (≤30 cm). We also performed sensitivity studies using different vertical root distributions and decomposition turnover times and compared to observed SOC stock and Δ 14 C profiles. The analyses support the role of vegetation in affecting soil carbon turnover, particularly in deep soil, possibly through supplying fresh carbon and degrading physical-chemical protection of SOC via root activities. Allowing for grid cell-specific rooting and decomposition rates substantially reduced discrepancies between observed and predicted Δ 14 C values and SOC content. Furthermore, our results highlight the need for more explicit representation of roots, microbes, and soil physical protection in land models.

58 GEOSCIENCES↗