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At least 325 records · Page 18

Analytic Modeling of a Deep Shielding Problem

Previous generations of scientists would make tremendous efforts to simplify non-tractable problems and generate simpler models that preserved the fundamental physics. This process involved applying assumptions and simplifications to reduce the complexity of the problem until it reached a solvable form. Each assumption and simplification was chosen and applied with the intent to preserve the essential physics of the problem, since, if the core physics of the problem were eliminated, the simplified model served no purpose. Moreover, if done correctly, solutions to the reduced model would serve as useful approximations to the original problem. In a sense, solving the simple models laid the ground-work for and provided insight into the more complex problem. Today, however, the affordability of high performance computing has essentially replaced the process for analyzing complex problems. Rather than "building up" a problem by understanding smaller, simpler models, a user generally relies on powerful computational tools to directly arrive at solutions to complex problems. As computational resources grow, users continue trying to simulate new, more complex, or more detailed problems, resulting in continual stress on both the code and computational resources. When these resources are limited, the user will have to make concessions by simplifying the problem while trying to preserve important details. In the context of the Monte Carlo N-Particle radiation transport simulation tool, simplifications typically come as reductions in geometry, or by using variance reduction techniques. Both approaches can influence the physics of the problem, leading to potentially inaccurate or non-physical results. Errors can also be introduced as a result of faulty input into a computational tool: something as simple as transposing numbers in a tally input can result in incorrect answers. In this paradigm, reduced complexity computational and analytical models still have an important purpose. The explicit form of an analytic solution is arguably the best way to understand the qualitative properties of simple models. In contrast to "building up" a complex problem through understanding simpler problems, results from detailed computational scenarios can be better explained by "building down" the complex model through simple models rooted in the fundamental or essential phenomenology. Simplified analytic and computational models can be used to 1) increase a user's confidence in the computational solution of a complex model, 2) con firm there are no user input errors, and 3) ensure essential assumptions of the simulation tool are preserved. This process of using analytic models to develop a more valuable analysis of simulation results is named the results assessment methodology. The utility of the results assessment methodology and a complimentary sensitivity analysis is exempli fied through the analysis of the neutron flux in a dry used fuel storage cask. This application was chosen due to current scientific interest in used nuclear fuel storage.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Automated pipeline framework for processing of large-scale building energy time series data

Commercial buildings account for one third of the total electricity consumption in the United States and a significant amount of this energy is wasted. Therefore, there is a need for “virtual” energy audits, to identify energy inefficiencies and their associated savings opportunities using methods that can be non-intrusive and automated for application to large populations of buildings. Here we demonstrate virtual energy audits applied to large populations of buildings’ time-series smart-meter data using a systematic approach and a fully automated Building Energy Analytics (BEA) Pipeline that unifies, cleans, stores and analyzes building energy datasets in a non-relational data warehouse for efficient insights and results. This BEA pipeline is based on a custom compute job scheduler for a high performance computing cluster to enable parallel processing of Slurm jobs. Within the analytics pipeline, we introduced a data qualification tool that enhances data quality by fixing common errors, while also detecting abnormalities in a building’s daily operation using hierarchical clustering. We analyze the HVAC scheduling of a population of 816 buildings, using this analytics pipeline, as part of a cross-sectional study. With our approach, this sample of 816 buildings is improved in data quality and is efficiently analyzed in 34 minutes, which is 85 times faster than the time taken by a sequential processing. The analytical results for the HVAC operational hours of these buildings show that among 10 building use types, food sales buildings with 17.75 hours of daily HVAC cooling operation are decent targets for HVAC savings. Overall, this analytics pipeline enables the identification of statistically significant results from population based studies of large numbers of building energy time-series datasets with robust results. These types of BEA studies can explore numerous factors impacting building energy efficiency and virtual building energy audits. This approach enables a new generation of data-driven buildings energy analysis at scale.

36 MATERIALS SCIENCE↗

Multiple electron beam generation with different energies and comparable currents from a single cathode potential for high power traveling wave tubes (TWTs)

We present a technique for generating multiple electron beams with different energies and comparable currents from a single cathode stalk at a single potential using nested magnetically insulated coaxial diodes (MICDs). The application is for a multi-stream traveling wave tube. Particle-in-cell simulations are performed for an experimental parameter-based geometry where two thin-walled intense relativistic electron beams immersed in a strong uniform magnetic field propagate through a cylindrical vacuum channel. The analytically derived results are obtained by extending Fedosov’s solution for generating a hollow electron beam from an MICD on a cathode stalk in an infinite magnetic field. Two electron beams are generated and accelerated downstream assuming zero initial kinetic energy of the electrons from the cathodes. Results show both electron beam currents ranging from 66 to 2.8 kA with an energy difference ranging from 6% to 27% depending on voltages applied from 100 to 600 kV and the geometry of the two MICDs. An optimal geometry is a crucial factor in achieving the maximum energy difference between the electron beams for comparable currents. The analytical and numerical simulation results show good agreement. We are currently in the process of planning experiments using the electron beam accelerator (SINUS-6 at UNM) to validate the analytical and simulation results.

Islam, K. N. (ORCID:0000000214397710)↗

Full-Field Strain Measurement Integrated with Two Dimension Regression Analysis to Evaluate the Bi-Modulus Elastic Properties of Isotropic and Transversely Isotropic Materials

Background: Measuring the physical properties of shale is critical for optimizing engineering activities such as geothermal energy generation and hydraulic fracturing. Shale is a transversely isotropic material. Furthermore, this material can also include micro and macro cracks at different locations and orientations that cause it to behave differently under tensile or compressive loading. Objective: In this work, a combined experimental–numerical approach is proposed to evaluate the bi-modulus elastic properties of isotropic and transversely isotropic materials. Methods: Full-field strain measurements for a circular disk under diametral compression are integrated with a regression analysis technique to evaluate the elastic properties of bi-modulus materials subjected to tensile and compressive loads using two loading configurations on the same specimen. Digital Image Correlation (DIC) is used to measure the full-field strains. Subsequently, in the case of an isotropic material, a linear least-squares approach is utilized to process the experimentally determined strains in conjunction with analytical expressions of the stress fields (in terms of far-field loading) to determine the elastic modulus E, the shear modulus G, and the Poisson’s ratio $v$. In the case of a transversely isotopic material, such as shale, a finite element model is implemented to determine the stress fields (again in terms of far-field loading), which is followed by repeating the previous regression analysis in an iterative process to estimate the elastic parameters. Results: The results show that the proposed technique successfully provides a complete set of elastic properties as a function of both the loading condition and the principal material directions. The technique is validated by measurements on a known isotropic material and then applied to determine the properties of shale. Conclusion: In this work, the proposed approach is successfully used to calculate the bi-modulus elastic response of poly(methyl meth- acrylate) (PMMA) and shale. As expected, PMMA exhibits an isotropic response with no bi-modulus effect, however, shale exhibits both transverse isotropy and a bi-modulus effect. Therefore, this approach holds promise for investigating the elastic properties of materials like rocks and fiber-reinforced composite laminates as functions of the principal material directions and the loading conditions.

42 ENGINEERING↗

Revisiting Multi-Material Composite Structures with Homogenized Composite Properties

Composite structures inherently develop residual stresses during their curing process. Driven predominately by mismatched thermal strains between differing materials or ply orientations, but also affected by curing process phenomena like polymer shrinkage, these residual stresses can lead to failure within composite structures. There are several methods varying in complexity that can be used to model the development of residual stresses, all of which are capable of capturing sufficient detail to understand the residual stress state at the ply level. However, explicitly modeling all plies of a layup in a composite structure can be prohibitively expensive based on the number of plies, structure size, and required element size. The computational cost can be reduced through the homogenization of the composite layup without losing much fidelity of the overall response of the structure. The homogenization process reduces the many plies of a laminate to a single lamina that reduces complexity and increases the mesh size where a single element can span multiple plies. This report focuses on verification and validation efforts for a homogenization process using a suite of finite element simulations rather than an analytic solution derived from classical laminate theory. Initial verification using representative element volumes indicated there was minimal error in the homogenization process; however, this compounded to a small, but acceptable error in strip and split ring experimental composite structures. The error does under predict the residual stress state in the strip and split ring and should be accounted for when simulating composite structures with homogenized properties.

36 MATERIALS SCIENCE↗

Towards Interactive, Reproducible Analytics at Scale on HPC Systems

The growth in scientific data volumes has resulted in a need to scale up processing and analysis pipelines using High Performance Computing (HPC) systems. These workflows need interactive, reproducible analytics at scale. The Jupyter platform provides core capabilities for interactivity but was not designed for HPC systems. In this paper, we outline our efforts that bring together core technologies based on the Jupyter Platform to create interactive, reproducible analytics at scale on HPC systems. Our work is grounded in a real world science use case-applying geophysical simulations and inversions for imaging the subsurface. Our core platform addresses three key areas of the scientific analysis workflow-reproducibility, scalability, and interactivity. We describe our implemention of a system, using Binder, Science Capsule, and Dask software. We demonstrate the use of this software to run our use case and interactively visualize real-Time streams of HDF5 data.

containers↗

The Cell Utilized Partitioning Model as a Predictive Tool for Optimizing Counter-Current Chromatography Processes

Counter-current chromatography (CCC) is capable of unique elution modes that isolate analytes using the movement of the stationary phase in addition to moving the mobile phase. These modes include elution-extrusion CCC (EECCC) and dual-mode CCC (DM CCC) that are not possible in traditional solid-liquid chromatography systems. Although EECCC and DM CCC are widely used to recover highly retained components, to our knowledge, optimizing the elution process in these modes with predictive models has not been reported. To address this gap, we developed a predictive model for CCC dubbed the Cell Utilized Partitioning (CUP) model. The CUP model accurately predicts the effluents of multicomponent separations in EECCC and DM CCC modes when compared to experimental data. Furthermore, CUP model simulations were extended to investigate the influence of operating and intrinsic parameters on the yield and productivity, and to compare the separation performances of EECCC and DM CCC in various conditions. The results demonstrate that low distribution constants, usually a KD less than 1, and a selectivity > 1.3, under specific flowrate ranges, increase both productivity and yield. From these results, generalized optimization and scaleup guidelines are proposed that can apply to research settings and to industrial processes to maximize preparative CCC performance.

BIOMASS FUELS,INORGANIC, ORGANIC, PHYSICAL, AND AN↗

Nanotomography for Quantitative 3D Particle Reconstruction

Particulates are ubiquitous across fuel cycle operations and carry critical information about particle formation, processing, and potential proliferation-related activities. Traditional analytical techniques, including micro-Raman spectroscopy and standard electron microscopy, are often limited in spatial resolution or dimensionality, particularly when used to examine metallic or submicron-scale features. Understanding particle morphology, phase distribution, and internal porosity is essential for constraining formation conditions, thermodynamic environments, and material transport behavior. In this report, we demonstrate the application of plasma focused ion beam nanotomography to reconstruct micron-scale particulates at nanoscale resolution. Using high-resolution backscattered electron imaging and Avizo software, we obtained 3D reconstructions that enabled quantitative analysis of particle morphology, phase composition, and internal voids. Representative examples include a Ta particle with a large central void and a composite particle with embedded tetrahedral crystalline structures. These reconstructions reveal structural and compositional details that are inaccessible through conventional 2D imaging. The results demonstrate that nanotomography provides both qualitative and quantitative insights into particle formation and behavior. Using nanotomography, porosity and phase distributions can be quantified to inform models of particle density, transport, and solidification conditions. Beyond technical insights, the workflow developed here establishes a transferable capability for analyzing heterogeneous particles and has potential applications in bulk materials studies via x-ray computed tomography or other volumetric imaging modalities. Ongoing efforts are focused on optimizing the workflow to process multiple particles simultaneously, increasing throughput and statistical robustness. Overall, this work illustrates the power of nanotomography as a tool for connecting particulate morphology to formation mechanisms, composition, and transport, thereby strengthening analytical capabilities for nuclear forensics, fuel cycle analysis, and related scientific investigations.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

A novel approach for produced water treatment: Supercritical water oxidation and desalination

Produced water generated from oil and gas operations contains significant quantities of environmentally hazardous hydrocarbons, organic chemicals, and inorganic salts. Environmental regulations with impaired water disposal mandates produced water treatment and desalination. Industry standard desalination technologies are energy-intensive and mandate extensive produced water pre-treatment including removal of hydrocarbons constituents for efficient operations. Herein this study investigates a novel process intensification approach integrating supercritical water oxidation (SCWO) unit operation with a supercritical water desalination (SCWD) process for energy efficient produced water treatment and desalination. The coupled SCWD-SCWO process is found to be very energy-efficient and cost effective than existing industry standard desalination technologies. For energy efficient operation, the heat generated from the SCWO of hydrocarbons present in the produced water is used for power generation using a high efficiency and low-cost re-heat Rankine cycle process. The cost of treating produced water with proposed SCWO-SCWD process is independent of the salt concentration. The proposed process has the potential to offer step-change improvements over conventional processes in both the efficiency and cost of produced water treatment: for example, a cost and energy saving of 70% and 100% is calculated for the treatment of produced water containing 250 g/l salt and 10.6 g/l hydrocarbon.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Characterizing Variability in Lignocellulosic Biomass: A Review

Feedstock variability is a significant barrier to the scale-up and commercialization of lignocellulosic biofuel technologies. Variability in feedstock characteristics and behavior creates numerous challenges to the biorefining industry by affecting continuous operation and biofuels yields. Recently, feedstock variability is understood and explained largely on the basis of chemical composition. Physical and mechanical properties and behavior of lignocellulosic feedstock in various unit operations, studied through advanced analytical methods, can further explain variability. Such studies will enable us in developing processes and designing equipment to improve operation and conversion performance. In this perspective, we review several advanced analytical methods that measure density, moisture content, thermal properties, flowability, grindability, rheology properties, and micromorphological characteristics. We also discuss the correlations and interactions among these properties that reflect the complexity of lignocellulosic biomass as a feedstock and the associated quality metrics and logistics of supplying consistent quality feedstock to a biorefinery. We further examine methods that have not traditionally been used to characterize lignocellulosic feedstocks but have the potential to bridge the gap in our explanation of feedstock variability.

09 BIOMASS FUELS↗

Modeling of Sagging for 3D Printed Layers During the Curing Process

Here, a printed layer of silica-enforced poly(dimethylsiloxane)-co-(diphenylsiloxane) is modeled as a two-phase system consisting of air and polymer with an interface set up during the printing process. The structural geometry changes mostly due to the action of surface tension, while all material properties are strongly temperature dependent. Polymer flow is described using equations of the extended Herschel–Bulkley model, with parameters strongly dependent on temperature and degree of curing. Parameters of the model are determined using flow sweep measurements and separate experiments with vertical structure sagging at different temperatures. The curing process is modeled using dependencies between the curing rate, degree of curing, and temperature obtained in studies by differential scanning calorimetry. The developed model is used for simulations of printed structure deformations with different initial and boundary conditions.

36 MATERIALS SCIENCE↗

Analytic phase solutions of three-wave interactions

Closed-form analytic phase solutions of three-wave interactions are presented for the first time. The cases from simple second harmonic generation to most general three wave interactions without any constraints are considered. The phase amplification or deamplification behavior in the phase-sensitive parametric process is illustrated using the results obtained here. The analytic solutions agree with the results from direct numerical integration. The validity range of an approximate phase solution is discussed.

47 OTHER INSTRUMENTATION↗

Influence of fluorescent dopants on the vat photopolymerization of acrylate-based plastic scintillators for application in neutron/gamma pulse shape discrimination

Plastic scintillators, a class of solid-state materials used for radiation detection, were additively manufactured with vat photopolymerization. The photopolymer resins consisted of a primary dopant and a secondary dopant dissolved in a bisphenol A ethoxylate diacrylate-based matrix. The absorptive dopants significantly influence important print parameters, for example, secondary dopants decrease the light penetration depth by a factor > 12×. The primary dopant 2,5-diphenyloxazole had minimal impact on the printing process even when loaded at 25 % by mass of the resin. Working curve measurements, which relate energy dose to cure depth, were performed as a function of feature size to further assess the influence of dopants. Photopatterns smaller than 150 µm width had apparent increases in critical energy dose compared to larger photopatterns, while all resins maintained printed features in line gratings with 50 µm of separation. Printed scintillator monoliths were compared to scintillators cast by traditional molding, demonstrating that the layer-by-layer printing process does not decrease scintillation response. In conclusion, a maximum light output of 31 % of a benchmark plastic scintillator (EJ-200) and successful pulse shape discrimination were achieved with 20 % by mass 2,5-diphenyloxazole as the primary dopant and 0.1 % by mass 9,9-dimethyl-2,7-distyrylfluorene as the secondary dopant in printed scintillator samples.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Bayesian Active Learning for Scanning Probe Microscopy: From Gaussian Processes to Hypothesis Learning

Recent progress in machine learning methods and the emerging availability of programmable interfaces for scanning probe microscopes (SPMs) have propelled automated and autonomous microscopies to the forefront of attention of the scientific community. However, enabling automated microscopy requires the development of task-specific machine learning methods, understanding the interplay between physics discovery and machine learning, and fully defined discovery workflows. This, in turn, requires balancing the physical intuition and prior knowledge of the domain scientist with rewards that define experimental goals and machine learning algorithms that can translate these to specific experimental protocols. Here, we discuss the basic principles of Bayesian active learning and illustrate its applications for SPM. We progress from the Gaussian process as a simple data-driven method and Bayesian inference for physical models as an extension of physics-based functional fits to more complex deep kernel learning methods, structured Gaussian processes, and hypothesis learning. These frameworks allow for the use of prior data, the discovery of specific functionalities as encoded in spectral data, and exploration of physical laws manifesting during the experiment. Here, the discussed framework can be universally applied to all techniques combining imaging and spectroscopy, SPM methods, nanoindentation, electron microscopy and spectroscopy, and chemical imaging methods and can be particularly impactful for destructive or irreversible measurements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Recursive Use of the Short-Time Fast Fourier Transform for Signature Analysis in Continuous Processes

Although a nuclear reactor is a hostile environment for sensing and electrical communications, the reactor core is amenable to acoustic communication. An acoustic measurement infrastructure (AMI) has been installed in the Advanced Test Reactor (ATR) to record acoustic signals that can capture its different operating regimes. AMI uses coolant pumps as continuous signal sources, coolant and structural components as transmission lines, and accelerometers to capture system motion. A recursive signal processing technique based on the short-time fast Fourier transform (STFFT) for continuous processes provides unique signatures for diagnostic and prognostic analyses from the system motion data. Here this article presents a recursive STFFT methodology that processes acoustic signals from continuous industrial processes. The article first discusses the initial STFFT use with simulated data to elucidate the basic principles necessary to understand and interpret the STFFT results from actual pump vibration data. Each repetitive use of the STFFT on pump vibration data using the results from the prior STFFT processing will generate additional complimentary time-frequency-based signatures. These signatures are generated by the coolant pumps operating under different process conditions. After each use of the STFFT, the resulting signatures provide exemplary examples of the diversity and intuitive nature of recursively using the STFFT. This article focuses on recursively using the STFFT to provide numerous complimentary and diverse signatures that will ultimately be inputs for machine learning algorithms that provide predictive data analytics. The intuitive nature of the information and signatures from recursive STFFT processing will also bring intuitive interpretation capabilities to machine learning and predictive data analytic techniques.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Custom Accessors: Enabling Scalable Data Ingestion, (Re-)Organization, and Analysis on Distributed Systems

The emerging class of high velocity and high volume data analytic workflows comprise interwoven data ingestion, organization, and processing stages, with ingestion and organization steps often contributing comparable or even higher computational costs than actual processing steps. Since complex workflows consist of a variety of phases that view and use data differently, being able to construct efficient, scalable, distributed data structures (arrays, vectors, sets, maps, and multi-maps) is essential and requires custom methods to extend and shrink containers, analyze and position data, and, maintain globallyconsistent meta-data. In this paper, we propose a novel datastructure access paradigm based on the concept of Accessors. At a high level, accessors are customizable callable objects that can modify the behavior of insert, read, update, and delete operations for distributed containers while preserving atomicity guarantees. Accessors provide a very clean and natural way to implement a variety of programming patterns, e.g., conditional insertion/deletion and cascading computations, which would be otherwise hard (or even impossible) to express in parallel and distributed settings without using locks. We demonstrate the practicality and usefulness of our approach with two representative use cases and study the performance of these applications on a distributed High-Performance Computing system. Our analysis highlights that our proposed abstraction allows for an effective overlapping and concurrent execution of different workflow steps (e.g., data ingestion and analysis), which in a conventional analytics pipeline would execute sequentially, contributing cumulatively to the overall latency.

Castellana, Vito G. [BATTELLE (PACIFIC NW LAB)] (O↗

A Generalized Transformer-Based Pulse Detection Algorithm

Pulse-like signals are ubiquitous in the field of single molecule analysis, e.g., electrical or optical pulses caused by analyte translocations in nanopores. The primary challenge in processing pulse-like signals is to capture the pulses in noisy backgrounds, but current methods are subjectively based on a user-defined threshold for pulse recognition. Here, we propose a generalized machine-learning based method, named pulse detection transformer (PETR), for pulse detection. PETR determines the start and end time points of individual pulses, thereby singling out pulse segments in a time-sequential trace. It is objective without needing to specify any threshold. It provides a generalized interface for downstream algorithms for specific application scenarios. PETR is validated using both simulated and experimental nanopore translocation data. It returns a competitive performance in detecting pulses through assessing them with several standard metrics. Finally, the generalization nature of the PETR output is demonstrated using two representative algorithms for feature extraction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

BETO 2021 Peer Review - Catalytic Upgrading of Pyrolysis Vapors 2.3.1.314

Catalytic fast pyrolysis (CFP) is a versatile pathway for the direct liquefaction of biomass and waste carbon sources to generate a stabilized bio-oil intermediate that can be further processed into renewable fuels, chemicals, and materials. The objective of this project is advance the CFP state-of-technology through integrated catalyst and process development, expand market responsiveness by creating routes to novel co-products, and provide experimental data to inform process modelling and scale-up activities. Research advancements over the past two years include reducing analytical uncertainty by achieving 100 ± 1% carbon balances during reaction testing with woody biomass, improving process efficiency by achieving a 4x increase in catalyst cycle length, demonstrating compatibility with waste feedstocks, and confirming process durability for 100+ reaction cycles. Additionally, this project supported a comprehensive pathway review to evaluate scale-up needs. This review resulted in the early identification of technical risks and informed proactive planning for the BETO 2022 Verification. Other impacts from this project include generation of broadly enabling scientific knowledge (14 publications/18 presentations since 2019), engagement with industry partners (e.g., Johnson Matthey and ExxonMobil), and identification of a promising pathway to market that addresses emerging demands for biogenic refinery feedstocks.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗