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Migration and aggregation of Pt atoms on metal oxide-supported ceria nanodomes control reverse water gas shift reaction activity

Abstract Single-atom catalysts (SACs) are particularly sensitive to external conditions, complicating the identification of catalytically active species and active sites under in situ or operando conditions. We developed a methodology for tracing the structural evolution of SACs to nanoparticles, identifying the active species and their link to the catalytic activity for the reverse water gas shift (RWGS) reaction. The new method is illustrated by studying structure-activity relationships in two materials containing Pt SACs on ceria nanodomes, supported on either ceria or titania. These materials exhibited distinctly different activities for CO production. Multimodal operando characterization attributed the enhanced activity of the titania-supported catalysts at temperatures below 320 ˚C to the formation of unique Pt sites at the ceria-titania interface capable of forming Pt nanoparticles, the active species for the RWGS reaction. Migration of Pt nanoparticles to titania support was found to be responsible for the deactivation of titania-supported catalysts at elevated temperatures. Tracking the migration of Pt atoms provides a new opportunity to investigate the activation and deactivation of Pt SACs for the RWGS reaction.

36 MATERIALS SCIENCE↗

Integrating Control Methods and Digital Twins for Advanced Nuclear Reactors

Advanced nuclear reactors offer new capabilities such as the ability to adapt to variable energy demand, operate autonomously with remote supervision, be deployable in rural locations, be compact in size, afford lower power ratings, and rely on novel techniques for increased operational safety. However, realizing these capabilities requires intelligent control systems that can track changing power demands and make autonomous decisions based on these demands. The unique aspects of advanced reactors (e.g., strict regulatory requirements, harsh operating environments, high consequences, highly coupled dynamics, evolving knowledge, and limited operating histories) directly impact the design and deployment of control systems for these reactors. The present work identifies and evaluates these aspects so as to develop a set of control system requirements to guide future research and development. To meet these requirements, a layered control system approach is proposed that integrates digital twins with different control paradigms. This work aims to demonstrate how different methods interface with enabling solutions, and to identify any gaps that need to be researched.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Directed energy deposition of functionally graded V-4Cr-4Ti to Fe-9Cr transition for fusion power systems

This study proposes a graded structure via additive manufacturing for divertor and first wall blanket applications in fusion reactors. Materials were selected based on thermodynamic calculations to operate from 1100 °C at the plasma-facing level to 550 °C at the structural steel level. Conventional joining methods often lead to failures due to discrete reaction layers with significant mechanical property differences. Using laser beam-directed energy deposition (LB-DED), this study demonstrates the fabrication of a VCrTi-Gr91 steel functionally graded component through a novel process parameter optimization framework. A systematic approach included powder characterization, single-track depositions, and construction of printability maps. Near full-density specimens of each interlayer were additively manufactured, and a transition from V-based alloys to reduced activation ferritic martensitic steels was achieved. Computational material selection of interlayer alloys and thermodynamic/diffusion kinetics simulations prevented most interface incompatibilities. A brittle intermetallic formed at one interface, causing cracking, which was not predicted by current thermodynamic models. Transition alloy design approach was updated with a more recent database and a mitigation strategy has been proposed to eliminate the formation of deleterious intermetallic phases. Ultimately, LB-DED has proven effective for producing multi-material graded systems for fusion applications, with the demonstrated process parameter optimization framework applicable to various materials.

Additive manufacturing↗

Integration of Control Methods and Digital Twins for Advanced Nuclear Reactors

Advanced nuclear reactors offer a new set of features to energy generation, due to their ability to adapt to variable energy demand, operate autonomously, be deployed in rural locations and monitored remotely, afford compact size and lower power ratings, and rely on novel technologies to achieve safer operations. Thus, a requirement for the success of these reactors is the use of intelligent forms of control to track changing power demands, make autonomous decisions, and reduce the need for human involvement. Regulatory requirements pertaining to control of nuclear reactors could be met via historical means of control; however, these are not expected to enable the level of highly autonomous operations desired in advanced nuclear reactors. Historical control methods rely on both logical and high-performance (HP) control. These two types of control are usually used separately, with a human element being introduced whenever decisions are cascaded from one science to another. AI/ML control, on the other hand, can replace the human element in the current U.S. fleet of nuclear power plants (NPPs) by acting as a supervisory optimizer that understands the plant internal/external variables in order to make control decisions, and can easily handle non-linear and multi-input/multi out (MIMO) decisions—another requirement for advanced nuclear reactors that could be difficult to handle via logical and HP control. Because of the harsh operating environments produced in advanced reactors, resulting in the frequent failure of sensors and other types of equipment, and considering the lack of operating history for advanced nuclear reactors, control of advanced nuclear reactors would necessitate relying on a model that can track and adapt to the actual process (i.e., a digital twin). This digital twin can make approximations when knowledge and data are unavailable and would evolve as more knowledge is gained. The reactor control must also be risk-informed to account for the high-consequence nature of advanced reactors. This report introduces a high-level (i.e., not method- or process-specific) integration of the three different control and digital twinning methods able to meet the requirements for advanced nuclear reactors. These methods could be applied during both the operational and design stages of these reactors. The aim is to demonstrate how each method interfaces with and highlights enabling solutions necessitated by the unique features of advanced nuclear reactors.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Automated characterization of perceptual quality of clinical chest radiographs: Validation and calibration to observer preference

Purpose: The authors previously proposed an image-based technique [Y. Lin et al. Med. Phys. 39, 7019–7031 (2012)] to assess the perceptual quality of clinical chest radiographs. In this study, an observer study was designed and conducted to validate the output of the program against rankings by expert radiologists and to establish the ranges of the output values that reflect the acceptable image appearance so the program output can be used for image quality optimization and tracking. Methods: Using an IRB-approved protocol, 2500 clinical chest radiographs (PA/AP) were collected from our clinical operation. The images were processed through our perceptual quality assessment program to measure their appearance in terms of ten metrics of perceptual image quality: lung gray level, lung detail, lung noise, rib–lung contrast, rib sharpness, mediastinum detail, mediastinum noise, mediastinum alignment, subdiaphragm–lung contrast, and subdiaphragm area. From the results, for each targeted appearance attribute/metric, 18 images were selected such that the images presented a relatively constant appearance with respect to all metrics except the targeted one. The images were then incorporated into a graphical user interface, which displayed them into three panels of six in a random order. Using a DICOM calibrated diagnostic display workstation and under low ambient lighting conditions, each of five participating attending chest radiologists was tasked to spatially order the images based only on the targeted appearance attribute regardless of the other qualities. Once ordered, the observer also indicated the range of image appearances that he/she considered clinically acceptable. The observer data were analyzed in terms of the correlations between the observer and algorithmic rankings and interobserver variability. An observer-averaged acceptable image appearance was also statistically derived for each quality attribute based on the collected individual acceptable ranges. Results: The observer study indicated that, for each image quality attribute, the averaged observer ranking strongly correlated with the algorithmic ranking (linear correlation coefficient R > 0.92), with highest correlation (R = 1) for lung gray level and the lowest (R = 0.92) for mediastinum noise. There was a strong concordance between the observers in terms of their rankings (i.e., Kendall’s tau agreement > 0.84). The observers also generally indicated similar tolerance and preference levels in terms of acceptable ranges, as 85% of the values were close to the overall tolerance or preference levels and the differences were smaller than 0.15. Conclusions: The observer study indicates that the previously proposed technique provides a robust reflection of the perceptual image quality in clinical images. The results established the range of algorithmic outputs for each metric that can be used to quantitatively assess and qualify the appearance quality of clinical chest radiographs.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Solar concentrator with asymmetric tracking-integrated optics

A method is provided for using asymmetrically focused photovoltaic conversion in a hybrid parabolic trough solar power system. Light rays received in a plurality of transverse planes are concentrated towards a primary linear focus in an axial plane, orthogonal to the transverse planes. T band wavelengths of light are transmitted to the primary linear focus, while R band wavelengths of light are reflected towards a secondary linear focus in the axial plane. The light received at the primary linear focus is translated into thermal energy. The light received at the secondary linear focus is asymmetrically focused along a plurality of tertiary linear foci, orthogonal to the axial plane. The focused light in each tertiary linear focus is concentrated into a plurality of receiving areas and translated into electrical energy. Asymmetrical optical elements are used having an optical input interfaces elongated along rotatable axes, orthogonal to the axial plane.

Wheelwright, Brian↗

SU-E-T-500: Initial Implementation of GPU-Based Particle Swarm Optimization for 4D IMRT Planning in Lung SBRT

Purpose 4D-IMRT planning, combined with dynamic MLC tracking delivery, utilizes the temporal dimension as an additional degree of freedom to achieve improved OAR-sparing. The computational complexity for such optimization increases exponentially with increase in dimensionality. In order to accomplish this task in a clinically-feasible time frame, we present an initial implementation of GPU-based 4D-IMRT planning based on particle swarm optimization (PSO). Methods The target and normal structures were manually contoured on ten phases of a 4DCT scan of a NSCLC patient with a 54cm3 right-lower-lobe tumor (1.5cm motion). Corresponding ten 3D-IMRT plans were created in the Eclipse treatment planning system (Ver-13.6). A vendor-provided scripting interface was used to export 3D-dose matrices corresponding to each control point (10 phases × 9 beams × 166 control points = 14,940), which served as input to PSO. The optimization task was to iteratively adjust the weights of each control point and scale the corresponding dose matrices. In order to handle the large amount of data in GPU memory, dose matrices were sparsified and placed in contiguous memory blocks with the 14,940 weight-variables. PSO was implemented on CPU (dual-Xeon, 3.1GHz) and GPU (dual-K20 Tesla, 2496 cores, 3.52Tflops, each) platforms. NiftyReg, an open-source deformable image registration package, was used to calculate the summed dose. Results The 4D-PSO plan yielded PTV coverage comparable to the clinical ITV-based plan and significantly higher OAR-sparing, as follows: lung Dmean=33%; lung V20=27%; spinal cord Dmax=26%; esophagus Dmax=42%; heart Dmax=0%; heart Dmean=47%. The GPU-PSO processing time for 14940 variables and 7 PSO-particles was 41% that of CPU-PSO (199 vs. 488 minutes). Conclusion Truly 4D-IMRT planning can yield significant OAR dose-sparing while preserving PTV coverage. The corresponding optimization problem is large-scale, non-convex and computationally rigorous. Our initial results indicate that GPU-based PSO with further software optimization can make such planning clinically feasible. This work was supported through funding from the National Institutes of Health and Varian Medical Systems.

60 APPLIED LIFE SCIENCES↗

APPLICATION OF EYE TRACKING FOR MEASUREMENT AND EVALUATION IN HUMAN FACTORS STUDIES IN CONTROL ROOM MODERNIZATION

An important element of human factors engineering (HFE) pertains to measurement and evaluation (M&E). The role of HFE-M&E should be integrated throughout the entire control room modernization (CRM) process and be used for human-system performance evaluation and diagnostic purposes with resolving potential human engineering deficiencies (HEDs) and other human machine interface (HMI) design issues. NUREG-0711 describes how HFE in CRM should employ a hierarchical set of measures, particularly during integrated system validation (ISV), including plant performance, personnel task performance, situation awareness, cognitive workload, and anthropometric/ physiological factors. Historically, subjective measures have been primarily used since they are easier to collect and do not require specialized equipment. However, there are pitfalls with relying solely on subjective measures in M&E such that negatively impact reliability, sensitivity, and objectivity. As part of comprehensively capturing a diverse set of measures that strengthen findings and inferences made of the benefits from emerging technologies like advanced displays, this paper discusses the value of using eye tracking as an objective method that can be used in M&E. A brief description of eye tracking technology and relevant eye tracking measures is provided. Additionally, technical considerations and the unique challenges with using eye tracking in full-scaled simulations are addressed. Finally, this paper shares preliminary findings regarding the use of a wearable eye tracking system in a full-scale simulator study. These findings should help guide future full-scale simulator studies using eye tracking as a methodology to evaluate human-system performance.

99 GENERAL AND MISCELLANEOUS↗

Asymmetric tracking-integrated optics for solar concentration

A method is provided for using asymmetrically focused photovoltaic conversion in a hybrid parabolic trough solar power system. Light rays received in a plurality of transverse planes are concentrated towards a primary linear focus in an axial plane, orthogonal to the transverse planes. T band wavelengths of light are transmitted to the primary linear focus, while R band wavelengths of light are reflected towards a secondary linear focus in the axial plane. The light received at the primary linear focus is translated into thermal energy. The light received at the secondary linear focus is asymmetrically focused along a plurality of tertiary linear foci, orthogonal to the axial plane. The focused light in each tertiary linear focus is concentrated into a plurality of receiving areas and translated into electrical energy. Asymmetrical optical elements are used having an optical input interfaces elongated along rotatable axes, orthogonal to the axial plane.

Wheelwright, Brian↗

Application of Eye Tracking for Measurement and Evaluation in Human Factors Studies in Control Room Modernization

An important element of human factors engineering (HFE) pertains to measurement and evaluation (M&E). The role of HFE-M&E should be integrated throughout the entire control room modernization (CRM) process and be used for human-system performance evaluation and diagnostic purposes with resolving potential human engineering deficiencies (HEDs) and other human machine interface (HMI) design issues. NUREG-0711 describes how HFE in CRM should employ a hierarchical set of measures, particularly during integrated system validation (ISV), including plant performance, personnel task performance, situation awareness, cognitive workload, and anthropometric/ physiological factors. Historically, subjective measures have been primarily used since they are easier to collect and do not require specialized equipment. However, there are pitfalls with relying solely on subjective measures in M&E such that negatively impact reliability, sensitivity, and objectivity. Furthermore, as part of comprehensively capturing a diverse set of measures that strengthen findings and inferences made of the benefits from emerging technologies like advanced displays, this paper discusses the value of using eye tracking as an objective method that can be used in M&E. A brief description of eye tracking technology and relevant eye tracking measures is provided. Additionally, technical considerations and the unique challenges with using eye tracking in full-scaled simulations are addressed. Finally, this paper shares preliminary findings regarding the use of a wearable eye tracking system in a full-scale simulator study. These findings should help guide future full-scale simulator studies using eye tracking as a methodology to evaluate human-system performance.

99 GENERAL AND MISCELLANEOUS↗

Application of eye tracking for measurement and evaluation in human factors studies in control room modernization - 309

An important element of human factors engineering (HFE) pertains to measurement and evaluation (M and E). The role of HFE-M and E should be integrated throughout the entire control room modernization (CRM) process and be used for human-system performance evaluation and diagnostic purposes with resolving potential human engineering deficiencies (HEDs) and other human machine interface (HMI) design issues. NUREG-0711 describes how HFE in CRM should employ a hierarchical set of measures, particularly during integrated system validation (ISV), including plant performance, personnel task performance, situation awareness, cognitive workload, and anthropometric/ physiological factors. Historically, subjective measures have been primarily used since they are easier to collect and do not require specialized equipment. However, there are pitfalls with relying solely on subjective measures in M and E such that negatively impact reliability, sensitivity, and objectivity. As part of comprehensively capturing a diverse set of measures that strengthen findings and inferences made of the benefits from emerging technologies like advanced displays, this paper discusses the value of using eye tracking as an objective method that can be used in M and E. A brief description of eye tracking technology and relevant eye tracking measures is provided. Additionally, technical considerations and the unique challenges with using eye tracking in full-scaled simulations are addressed. Finally, this paper shares preliminary findings regarding the use of a wearable eye tracking system in a full-scale simulator study. These findings should help guide future full-scale simulator studies using eye tracking as a methodology to evaluate human-system performance. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Nano-Enabled Approaches to Chemical Imaging in Biosystems

Understanding and predicting how biosystems function require knowledge about the dynamic physicochemical environments with which they interact and alter by their presence. Yet, identifying specific components, tracking the dynamics of the system, and monitoring local environmental conditions without disrupting biosystem function present significant challenges for analytical measurements. Nanomaterials, by their very size and nature, can act as probes and interfaces to biosystems and offer solutions to some of these challenges. At the nanoscale, material properties emerge that can be exploited for localizing biomolecules and making chemical measurements at cellular and subcellular scales. Here, we review advances in chemical imaging enabled by nanoscale structures, in the use of nanoparticles as chemical and environmental probes, and in the development of micro- and nanoscale fluidic devices to define and manipulate local environments and facilitate chemical measurements of complex biosystems. As a result, integration of these nano-enabled methods will lead to an unprecedented understanding of biosystem function.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Hot-Casting-Assisted Liquid Additive Engineering for Efficient and Stable Perovskite Solar Cells

High-performance inorganic–organic lead halide perovskite solar cells (PSCs) are often fabricated with a liquid additive such as dimethyl sulfoxide (DMSO), which retards crystallization and reduces roughness and pinholes in the perovskite layers. However, DMSO can be trapped during perovskite film formation and induce voids and undesired reaction byproducts upon later processing steps. Here, it is shown that the amount of residual DMSO can be reduced in as-spin-coated films significantly through use of preheated substrates, or a so-called hot-casting method. Hot casting increases the perovskite film thickness given the same concentration of solutions, which allows for reducing the perovskite solution concentration. By reducing the amount of DMSO in proportion to the concentration of perovskite precursors and using hot casting, it is possible to fabricate perovskite layers with improved perovskite–substrate interfaces by suppressing the formation of byproducts, which increase trap density and accelerate degradation of the perovskite layers. The best-performing PSCs exhibit a power conversion efficiency (PCE) of 23.4% (23.0% stabilized efficiency) under simulated solar illumination. Furthermore, encapsulated devices show considerably reduced post-burn-in decay, retaining 75% and 90% of their initial and post-burn-in efficiencies after 3000 h of operation with maximum power point tracking (MPPT) under high power of ultraviolet (UV)-containing continuous light exposure.

perovskite-substrate interface↗

In Situ Atomic Tracking on the Interfacial Etching and Reconfiguration of Cu-ReSe 2 Contact during Thermal Annealing

The Schottky barrier height can be greatly affected by the metal diffusion, reaction, and covalent bonding formation at the contact. Exploring novel methods and revealing the fundamental mechanisms for contact engineering are of vital importance for microelectronic devices. Here, in this study, the annealing induced interfacial reactions at Cu-ReSe 2 contact are dynamically revealed from the atomic scale. Accompanied by the diffusion of Se to Cu, ReSe 2 is gradually decomposed to a thin Re interlayer through a “chain-by-chain” manner. Theoretical calculations show that the Cu atoms can facilitate the chemical bond breaking of ReSe 2 , significantly lowering the Se diffusion energy barrier toward Cu. The formed Re/ReSe 2 heterostructure presents a metal-like band structure, which underscores the critical role of Cu in altering the interfacial chemistry and promoting carrier transport across the interface. Our results can provide vital insights into the contact properties of ReSe 2 and provide a possible method for fabricating high-performance ReSe 2 -based devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Numerical Analysis of Molten Pool Behavior and Spatter Formation with Evaporation During Selective Laser Melting of 316L Stainless Steel

During the selective laser-melting process, material evaporation and resultant spatter are common phenomena that bring about many defects. However, the underlying physical phenomena such as molten pool behavior and spatter formation, as evaporation occurred, are sparsely understood and difficult to observe during the process. Thus, a three–dimensional powder-scale model was established to investigate the thermal and flow behavior of the molten pool, the morphology evolution of the molten pool and keyhole, and the spatter formation with evaporation in the selective laser-melting processing of 316L stainless steel. Phase transitions and variations in interfacial force were taken into account in this model. The modified phase-field method was applied to trace the melt–gas interface. The results showed that keyhole formed in molten pool under recoil pressure, and that there were some differences in the temperature distribution and flow behavior inside and outside the keyhole. In addition, the dimension and surface morphology of the molten pool and keyhole depth altered and gradually stabilized during the process. Moreover, droplet spatter formation at rear of molten pool proceeded roughly as follows: the backward ejection of melt vapor would induce a depression in molten pool and a bump on the molten pool surface, the bump moved backward and subsequently a liquid column formed, then the liquid column formed a neck and gradually pinched off, resulting in the droplet spatter. Furthermore, the characteristic morphology of the scan track and dimension of the molten pool were obtained through experiments, which showed good agreement with the simulation results.

36 MATERIALS SCIENCE↗

Picometer-Precision Atomic Position Tracking through Electron Microscopy

The modern aberration-corrected scanning electron microscopes have successfully achieved direct visualization of atomic columns with sub-angstrom resolution. With this significant progress, advanced image quantification and analysis is still at its early stages. In this work, we present the complete pathway for the metrology of atomic resolution STEM images. This includes: 1) tips for acquiring high-quality STEM images; 2) denoising and drift-correction for enhancing measurement accuracy; 3) obtaining initial atom positions; 4) indexing the atoms based on unit cell vectors; 4) quantifying the atom column positions with either 2D-gaussian single peak fitting or 5) multi-peak fitting routines for slightly overlapping atomic columns; 6) quantification of lattice distortion/strain within the crystal structures or at the defects/interfaces where the lattice periodicity is disrupted, and 7) some common methods to visualize and present the analysis. Furthermore, a simple self-developed free MATLAB app (EASY-STEM) with a graphical user interface (GUI) will be introduced that can help with the analysis of STEM images without the need for writing dedicated analysis code or software. The advanced data analysis methods presented here can be applied for the local quantification of defect relaxations, local structural distortions, local phase transformations, and non-centrosymmetry in a wide range of materials.

47 OTHER INSTRUMENTATION↗

The Yale–Potsdam Stellar Isochrones

We introduce the Yale–Potsdam Stellar Isochrones (YaPSI), a new grid of stellar evolution tracks and isochrones of solar-scaled composition. In an effort to improve the Yonsei–Yale database, special emphasis is placed on the construction of accurate low-mass models (M{sub ∗}<0.6 M{sub ⊙}), and in particular on their mass–luminosity and mass–radius relations, both crucial for characterizing exoplanet-host stars, and, in turn, their planetary systems. The YaPSI models cover the mass range 0.15–5.0 M{sub ⊙} densely enough to permit detailed interpolation in mass, and the metallicity and helium abundance ranges [Fe/H] = −1.5 to +0.3 and Y {sub 0} = 0.25–0.37 are specified independently of each other (i.e., no fixed ΔY/ΔZ relation is assumed). The evolutionary tracks are calculated from the pre-main sequence up to the tip of the red giant branch. The isochrones, with ages between 1 Myr and 20 Gyr, provide UBVRI colors in the Johnson–Cousins system, and JHK colors in the homogenized Bessell and Brett system, derived from two different semi-empirical T{sub eff}–color calibrations from the literature. We also provide utility codes, such as an isochrone interpolator, in age, metallicity, and helium content, and an interface of the tracks with an open-source Monte Carlo Markov-Chain tool for the analysis of individual stars. Finally, we present comparisons of the YaPSI models with the best empirical mass–luminosity and mass–radius relations available to date, as well as isochrone fitting of well-studied stellar clusters.

79 ASTRONOMY AND ASTROPHYSICS↗

Hydra: Computer Vision for Data Quality Monitoring

Hydra: Computer Vision for Data Quality Monitoring Mar 13, 2024, 4:15 PM 30m Charles B. Wang Center, Stony Brook University Poster Track 1: Computing Technology for Physics Research Poster session with coffee break Speaker Ayan Roy Description Hydra is an extensible framework for training, managing, and deploying machine learning models for near real-time data quality monitoring. It is designed to take some of the burden off of shift crews by providing ‘round-the-clock’ monitoring of plots representing the data being collected. The Hydra system is backed by a database which is leveraged for near push button training and is primarily controlled and viewed through a set of web interfaces. This web interface contains a simple-to-use web based GUI for labeling of the datasets used in training; making it possible to label thousands of images quickly and efficiently. To aid in the analysis of Hydra inferences gradCAM, a method of interpretability, is performed and overlaid on the target image, highlighting regions of interest, making diagnosis of problems much faster. Development began in 2019 for the GlueX Experiment in Hall-D, the Hydra system has grown to encompass all of the experimental halls at Jefferson Laboratory. This talk will focus on the features of Hydra as well as provide details of the challenges present with deploying to disparate experimental halls. With a roadmap of development established, Hydra aims to continue to grow in richness of feature set and expand to encompass other monitoring tasks in differing communities.

Roy, Ayan↗