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DOE OSTI2020

Au x Pd (300‐ x ) Alloy Nanoparticles for the Oxygen Reduction Reaction in Alkaline Media

Abstract Au x Pd (300‐ x ) nanoalloys were prepared using a dendrimer‐templating method and their electrocatalytic efficiencies towards the oxygen reduction reaction (ORR) were analyzed in alkaline media. The composition‐dependent PdO x reduction potentials of the Au x Pd (300‐ x ) nanoalloys were correlated to the oxygen‐binding (O‐binding) energy of the catalysts. Multiple PdO x reduction peaks were present for the Au 150 Pd 150 and Au 50 Pd 250 catalysts. These peaks were assigned to the alloyed and bulk‐like Pd active sites on the alloyed surface. The results described here are significant because modulation of the O‐binding energies improved the ORR activity on the nanoalloys. Specifically, a linear trend in O‐binding energies of Au x Pd (300‐ x ) dendrimers (DENs) as a function of Pd composition resulted in a volcano‐shaped trend in ORR activity. The optimal O‐binding energy of Au 50 Pd 250 resulted in an approximate 89 mV shift in PdO x reduction relative to Pd 300 and a shift of approximately 76 mV in ORR peak potential.

Trindell, Jamie A.↗

DOE OSTI2024

A dynamic Bayesian optimized active recommender system for curiosity-driven partially Human-in-the-loop automated experiments

Optimization of experimental materials synthesis and characterization through active learning methods has been growing over the last decade, with examples ranging from measurements of diffraction on combinatorial alloys at synchrotrons, to searches through chemical space with automated synthesis robots for perovskites. In virtually all cases, the target property of interest for optimization is defined a priori with the ability to shift the trajectory of the optimization based on human-identified findings during the experiment is lacking. Thus, to highlight the best of both human operators and AI-driven experiments, here we present the development of a human–AI collaborated experimental workflow, via a Bayesian optimized active recommender system (BOARS), to shape targets on the fly with human real-time feedback. Here, the human guidance overpowers AI at early iteration when prior knowledge (uncertainty) is minimal (higher), while the AI overpowers the human during later iterations to accelerate the process with the human-assessed goal. We showcase examples of this framework applied to pre-acquired piezoresponse force spectroscopy of a ferroelectric thin film, and in real-time on an atomic force microscope, with human assessment to find symmetric hysteresis loops. It is found that such features appear more affected by subsurface defects than the local domain structure. This work shows the utility of human–AI approaches for curiosity driven exploration of systems across experimental domains.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Complementary first and second derivative methods for ansatz optimization in variational Monte Carlo

We present a comparison between a number of recently introduced low-memory wave function optimization methods for variational Monte Carlo in which we find that first and second derivative methods possess strongly complementary relative advantages. While we find that low-memory variants of the linear method are vastly more efficient at bringing wave functions with disparate types of nonlinear parameters to the vicinity of the energy minimum, accelerated descent approaches are then able to locate the precise minimum with less bias and lower statistical uncertainty. By constructing a simple hybrid approach that combines these methodologies, we show that all of these advantages can be had at once when simultaneously optimizing large determinant expansions, molecular orbital shapes, traditional Jastrow correlation factors, and more nonlinear many-electron Jastrow factors.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2014

Instrumentation for a multichord motional Stark effect diagnostic in KSTAR

The motional Stark effect (MSE) diagnostic is used to measure the radial magnetic pitch angle profile in neutral beam heated plasmas. This information is used to calculate the safety factor, q, with magnetic equilibrium reconstruction codes such as EFIT. The MSE diagnostic is important during active shaping of the q profile to optimize confinement and stability, and it has become a key diagnostic in high performance tokamaks. A multichord photo-elastic modulator (PEM) based MSE system is being developed for a real-time plasma current profile control in Korea Superconducting Tokamak Advanced Research (KSTAR). The PEM-based approach is a standard method that measures the polarization direction of a single Stark line with narrow tunable bandpass filters. A tangential view of the heating beam provides good spatial resolution of 1–3 cm, which provides an opportunity to install 25 spatial channels spanning the major radius from 1.74 m to 2.84 m. Application of real-time control is a long-term technical goal after commissioning the diagnostic in KSTAR, which is expected in 2015. In this paper, we describe the design of this newly-constructed multichord MSE diagnostic in KSTAR.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2014

Radiographic detection of defects in friction stir welding on aluminum alloy AMg5M

In order to reveal weld defects specific to friction stir welding we undertook radiographic inspection of AMg5M aluminum alloy welded joints. Weld defects in the form of voids have been revealed in the weld obtained under the non-optimal rotation and feed rate. Both shape and size of these defects have been confirmed by examining metallographically successive sections prepared in the weld plane as well as in the plane transversal to the tool feed direction. Linear defects have been also found in the sections that are not seen in the radiographic images. Both the preferable localization and origination of the defects have been analyzed.

36 MATERIALS SCIENCE↗

DOE OSTI2015

Electrodeposition of Zn based nanostructure thin films for photovoltaic applications

We present here a systematic study on the synthesis thin films of various ZnO, CdO, Zn{sub x}Cd{sub 1-x} (O) and ZnTe nanostructures by electrodeposition technique with ZnCl{sub 2,} CdCl{sub 2} and ZnSO{sub 4} solution as starting reactant. Several reaction parameters were examined to develop an optimal procedure for controlling the size, shape, and surface morphology of the nanostructure. The results showed that the morphology of the products can be carefully controlled through adjusting the concentration of the electrolyte. The products present well shaped Nanorods arrays at specific concentration and temperature. UV-VIS spectroscopy and X-ray diffraction results show that the product presents good crystallinity. A possible formation process has been proposed.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2016

Flow around a helically twisted elliptic cylinder

In the present study, we conduct unsteady three-dimensional simulations of flows around a helically twisted elliptic (HTE) cylinder at the Reynolds numbers of 100 and 3900, based on the free-stream velocity and square root of the product of the lengths of its major and minor axes. A parametric study is conducted for Re = 100 by varying the aspect ratio (AR) of the elliptic cross section and the helical spanwise wavelength (λ). Depending on the values of AR and λ, the flow in the wake contains the characteristic wavelengths of λ, 2λ, 6λ, or even longer than 60λ, showing a wide diversity of flows in the wake due to the shape change. The drag on the optimal (i.e., having lowest drag) HTE cylinder (AR = 1.3 and λ = 3.5d) is lower by 18% than that of the circular cylinder, and its lift fluctuations are zero owing to complete suppression of vortex shedding in the wake. This optimal HTE configuration reduces the drag by 23% for Re = 3900 where the wake is turbulent, showing that the HTE cylinder reduces the mean drag and lift fluctuations for both laminar and turbulent flows.

42 ENGINEERING↗

DOE OSTI2022

Design of high-pressure iron Rayleigh–Taylor strength experiments for the National Ignition Facility

Iron is an important metal, scientifically and technologically. It is a common metal on Earth, forming the main constituent of the planet's inner core, where it is believed to be in solid state at high pressure and high temperature. It is also the main component of many important structural materials used in quasistatic and dynamic conditions. Laser-driven Rayleigh–Taylor instability provides a means of probing material strength at high pressure and high temperature. The unavoidable phase transition in iron at relatively low pressure induces microstructural changes that ultimately affect its strength in this extreme regime. This inevitable progression can make it difficult to design experiments and understand their results. Here, we address this challenge with the introduction of a new approach: a direct-drive design for Rayleigh–Taylor strength experiments capable of reaching up to 400 GPa over a broad range of temperatures. We use 1D and 2D hydrodynamic simulations to optimize target components and laser pulse shape to induce the phase transition and compress the iron to high pressure and high temperature. At the simulated pressure–temperature state of 350 GPa and 4000 K, we predict a ripple growth factor of 3–10 depending on the strength with minimal sensitivity to the equation of state model used. The growth factor is the primary observable, and the measured value will be compared to simulations to enable the extraction of the strength under these conditions. These experiments conducted at high-energy laser facilities will provide a unique way to study an important metal.

36 MATERIALS SCIENCE↗

DOE OSTI2022

A new class of variable-radii diffraction optics for high-resolution x-ray spectroscopy at the National Ignition Facility (invited)

A new class of crystal shapes has been developed for x-ray spectroscopy of point-like or small (a few mm) emission sources. These optics allow for dramatic improvement in both achievable energy resolution and total throughput of the spectrometer as compared with traditional designs. This class of crystal shapes, collectively referred to as the Variable-Radii Spiral (VR-Spiral), utilize crystal shapes in which both the major and minor radii are variable. A crystal using this novel VR-Spiral shape has now been fabricated for high-resolution Extended X-ray Absorption Fine Structure (EXAFS) experiments targeting the Pb-L 3 (13.0 keV) absorption edge at the National Ignition Facility. The performance of this crystal has been characterized in the laboratory using a microfocus x-ray source, showing that high-resolution high-throughput EXAFS spectra can be acquired using this geometry. Importantly, these successful tests show that the complex three-dimensional crystal shape is manufacturable with the required precision needed to realize the expected performance of better than 5 eV energy resolution while using a 30 mm high crystal. An improved generalized mathematical form for VR-Spiral shapes is also presented allowing improved optimization as compared to the first sinusoidal-spiral based design. Finally, this new formulation allows VR-Spiral spectrometers to be designed at any magnification with optimized energy resolution at all energies within the spectrometer bandwidth.

47 OTHER INSTRUMENTATION↗

DOE OSTI2019

Integrated operation of steady-state long-pulse H-mode in Experimental Advanced Superconducting Tokamak

Recent Experimental Advanced Superconducting Tokamak (EAST) experiments have successfully demonstrated a long-pulse steady-state scenario with improved plasma performance through integrated operation since the last IAEA FEC in 2016. A discharge with a duration over 100 s using pure radio frequency (RF) power heating and current drive has been obtained with the required characteristics for future long-pulse tokamak reactors such as good energy confinement quality (H 98y2 ~ 1.1) with electron internal transport barrier inside ρ < 0.4, small ELMs (frequency ~100–200 Hz), and good control of impurity and heat exhaust with the tungsten divertor. The optimization of X-point, plasma shape, the outer gap and local gas puffing near the low hybrid wave (LHW) antenna were integrated with global parameters of BT and line-averaged electron density for higher current drive efficiency of LHW and on-axis deposition of electron cyclotron heating in the long-pulse operation. More recently, a high βP RF-only discharge (β P ~ 1.9 and β N ~ 1.5, $\langle$n e $\rangle$/n GW ~ 0.80, f bs ~ 45% at q 95 ~ 6.8) was successfully maintained over 24 s with improved hardware capabilities, demonstrating performance levels needed for the China Fusion Engineering Test Reactor steady-state operation. In this work, a higher energy confinement is observed at higher β P and with favorable toroidal field direction. Towards the next goal (≥400 s long-pulse H-mode operations with ~50% bootstrap current fraction) on EAST, an integrated control of the current density profile, pressure profile and radiated divertor will be addressed in the near future.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

Exploring the transition from continuous turbulence fluctuations to bursting ELMs in high SOL density regimes

BOUT++ turbulence simulations of the DIII-D reveal that the density profile between the separatrix and pedestal plays a crucial role in the dynamics of edge localized modes (ELMs) and edge plasma turbulent transport. Nonlinear simulations demonstrate that small ELMs in the DIII-D hybrid scenario under high SOL density conditions are predominantly driven by local ballooning modes near the separatrix, stabilizing global instabilities while enhancing localized pressure fluctuations. A key control parameters for ELM dynamics is the separatrix-to-pedestal density ratio, n e,sep /n e,ped . A high ratio indicates a shallow gradient, favoring small ELMs, while a lower ratio signals a steep gradient, which increases the likelihood of large ELMs. Comprehensive parameter scans, including n e,sep /n e,ped , density gradient profiles near the separatrix, and resistivity, reveal the critical role of these parameters in shaping transitions between turbulence-driven transport and ELM bursting. The scans demonstrate that in high SOL density regimes, small ELMs can result from either global resistive MHD instabilities or local ballooning modes near the separatrix, depending on the steepness of the separatrix density gradient. These findings also highlight the transition from continuous turbulence to small ELMs. The post-crash peak in pressure fluctuations, δP rms serves as a critical metric for identifying transition from continuous turbulence fluctuations to ELM bursting. Larger δP rms values correlate with ELM bursts driven by local or global instabilities, whereas smaller values indicate turbulence-dominated transport. Drift-Alfvén and resistive ballooning turbulence enhance the entrainment of fluctuations from the pedestal to the SOL, contributing to the complex interplay of dynamics in this regime. These findings emphasize the importance of separatrix density shaping and pedestal gradient control for optimizing ELM behavior in ITER and future fusion devices.

Li, Nami [Lawrence Livermore National Laboratory (↗

DOE OSTI2021

Selective Enhancement of Spectroscopic Features by Quantum Optimal Control

Tailored light can be used to steer atomic motions into selected quantum pathways. In optimal control theory (OCT), the target is usually expressed in terms of the molecular wave function, a quantity that is not directly observable in experiment. In this study, we present simulations using OCT that optimize the spectroscopic signal itself. By shaping the optical pump, the x-ray stimulated Raman signal, which occurs solely during the passage through conical intersections, is temporally controlled and amplified by up to 2 orders of magnitude. This enhancement can be crucial in order to bring small coherence-based signatures above the detectable threshold. Our approach is applicable to any signal that depends on the expectation value of a positive definite operator.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2023

Multimodal photon and neutron imaging devices with fast event-by-event multisampling readout and optimized particle type discrimination

A particle imaging method for distinguishing between types of incident particles, such as neutrons, photons, and alphas, and improving the position resolution of particle imaging devices with matrix readout. The method includes high frequency multisampling readout electronics that provides the sequences of multiple measurements for each detected event, resulting in recorded detailed waveform information describing the signals. Such detailed information is used to approximate each signal waveform with a parameterized function in which the extracted parameter sets determine the type of the incident particle in an optimized fashion. The detailed event-by-event multisampling information for each signal readout channel in the matrix readout of the radiation imaging devices improves and optimizes the position resolution for variable shapes of the signals. Such devices can be used in mixed radiation fields, creating a new class of multimodal photon and neutron imagers.

Degtiarenko, Pavel V.↗

DOE OSTI2024

Samoa Updater: An Application of the Levenberg-Marquardt Method to Update DELFIC Predictions Using Field Measurements

The US Department of Energy (DOE) Forensics Operations (DFO) is a member of the Ground Collections Task Force (GCTF), which is responsible for sample collection of radiological debris for attribution should a nuclear detonation ever occur in the United States. The DFO runs the Defense Land Fallout Interpretive Code (DELFIC) Fallout Planning Tool to predict the deposition of fallout from a nuclear detonation. This prediction is refined using the DELFIC Updater tool, which takes ground measurements and adjusts DELFIC inputs to minimize the difference between prediction and observation, yielding improved predictions of fallout in locations both measured and not yet measured. Samoa, a framework for uncertainty analysis and optimization, is used to improve DELFIC predictive fallout modeling. This new capability using Samoa, dubbed “Samoa Updater,” is compared with the current DELFIC Updater, a brute-force sampling approach. Samoa Updater uses the Levenberg– Marquardt (LM) method, a gradient-based nonlinear least squares approach that uses the functional shape of the input space to increase optimization speed. In simulated test cases Samoa Updater yields faster and more accurate solutions than the current Updater.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

DOE OSTI2023

Development of digital electronics for the search of SHE nuclei using GARIS-II/III at RIKEN

This work describes the implementation of a digital data acquisition system for the search and study of short-lived isotopes or superheavy elements at the GARIS-III separator at the RIKEN Nishina Center. Here a reduction to 26 ± 0.5 keV in the average value of the Full Width at Half Maximum of the alpha spectrum at 7.133 MeV was achieved, combined with a reduction of the dead time of the overall system to around a few tens of nanoseconds for the detection of very fast decay chains. Moreover, we measured a reduction of the background induced by particles crossing the implantation detector using pulse shape analysis techniques. The detail of the optimization and analysis will be presented.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2016

SU-F-T-346: Dose Mimicking Inverse Planning Based On Helical Delivery Treatment Plans for Head and Neck Patients

Purpose: We aim to evaluate a new commercial dose mimicking inverse-planning application that was designed to provide cross-platform treatment planning, for its dosimetric quality and efficiency. The clinical benefit of this application allows patients treated on O-shaped linac to receive an equivalent plan on conventional L-shaped linac as needed for workflow or machine downtime. Methods: The dose mimicking optimization process seeks to create a similar DVH of an O-shaped linac-based plans with an alternative treatment technique (IMRT or VMAT), by maintaining target conformity, and penalizing dose falloff outside the target. Ten head and neck (HN) helical delivery plans, including simple and complex cases were selected for re-planning with the dose mimicking application. All plans were generated for a 6 MV beam model, using 7-field/ 9-field IMRT and VMAT techniques. PTV coverage (D1, D99 and homogeneity index [HI]), and OARs avoidance (Dmean / Dmax) were compared. Results: The resulting dose mimicked HN plans achieved acceptable PTV coverage for HI (VMAT 7.0±2.3, 7-fld 7.3±2.4, and 9-fld 7.0±2.4), D99 (98.0%±0.7%, 97.8%±0.7%, and 98.0%±0.7%), as well as D1 (106.4%±2.1%, 106.5%±2.2%, and 106.4%±2.1%), respectively. The OAR dose discrepancy varied: brainstem (2% to 4%), cord (3% to 6%), esophagus (−4% to −8%), larynx (−4% to 2%), and parotid (4% to 14%). Mimicked plans would typically be needed for 1–5 fractions of a treatment course, and we estimate <1% variance would be introduced in target coverage while maintaining comparable low dose to OARs. All mimicked plans were approved by independent physician and passed patient specific QA within our established tolerance. Conclusion: Dose mimicked plans provide a practical alternative for responding to clinical workflow issues, and provide reliability for patient treatment. The quality of dose mimicking for HN patients highly depends on the delivery technique, field numbers and angles, as well as user selection of structures.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2014

Experimental evaluation and basis function optimization of the spatially variant image-space PSF on the Ingenuity PET/MR scanner

Purpose: The Ingenuity time-of-flight (TF) PET/MR is a recently developed hybrid scanner combining the molecular imaging capabilities of PET with the excellent soft tissue contrast of MRI. It is becoming common practice to characterize the system's point spread function (PSF) and understand its variation under spatial transformations to guide clinical studies and potentially use it within resolution recovery image reconstruction algorithms. Furthermore, due to the system's utilization of overlapping and spherical symmetric Kaiser-Bessel basis functions during image reconstruction, its image space PSF and reconstructed spatial resolution could be affected by the selection of the basis function parameters. Hence, a detailed investigation into the multidimensional basis function parameter space is needed to evaluate the impact of these parameters on spatial resolution. Methods: Using an array of 12 × 7 printed point sources, along with a custom made phantom, and with the MR magnet on, the system's spatially variant image-based PSF was characterized in detail. Moreover, basis function parameters were systematically varied during reconstruction (list-mode TF OSEM) to evaluate their impact on the reconstructed resolution and the image space PSF. Following the spatial resolution optimization, phantom, and clinical studies were subsequently reconstructed using representative basis function parameters. Results: Based on the analysis and under standard basis function parameters, the axial and tangential components of the PSF were found to be almost invariant under spatial transformations (∼4 mm) while the radial component varied modestly from 4 to 6.7 mm. Using a systematic investigation into the basis function parameter space, the spatial resolution was found to degrade for basis functions with a large radius and small shape parameter. However, it was found that optimizing the spatial resolution in the reconstructed PET images, while having a good basis function superposition and keeping the image representation error to a minimum, is feasible, with the parameter combination range depending upon the scanner's intrinsic resolution characteristics. Conclusions: Using the printed point source array as a MR compatible methodology for experimentally measuring the scanner's PSF, the system's spatially variant resolution properties were successfully evaluated in image space. Overall the PET subsystem exhibits excellent resolution characteristics mainly due to the fact that the raw data are not under-sampled/rebinned, enabling the spatial resolution to be dictated by the scanner's intrinsic resolution and the image reconstruction parameters. Due to the impact of these parameters on the resolution properties of the reconstructed images, the image space PSF varies both under spatial transformations and due to basis function parameter selection. Nonetheless, for a range of basis function parameters, the image space PSF remains unaffected, with the range depending on the scanner's intrinsic resolution properties.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

DOE OSTI2014

About the deformation of ferroelectric hystereses

Studying ferroelectric hafnium oxide with focus on memory applications for the past years, discussions frequently involved the shape of measured polarization hystereses, its relation to the device performance, and how to optimize it. A perfect model-like hysteresis is of nearly rectangular shape and all deviations from this situation have to have a certain physical origin. Different phenomena and their impact on the shape of the polarization hystereses were reported in literature: Aging, imprint, fatigue, or dielectric interface layers to name a few examples. A collection of these phenomena is not easily found up to now. Thus, filling or at least reducing this gap is one of the goals of this work. Moreover, observing a pinched, slanted, or displaced hysteresis, it is quite tempting to try the reverse approach: a derivation of potential structural origins for this curve shape. First, the basics of the dynamic hysteresis measurement and the ferroelectric memories are briefly reviewed. The figures of interest are derived to ensure a proper assessment of imperfections in the hysteresis shape and their influence. It is discussed how a closer look on the polarization loop helps to draw conclusions on what might have caused such a shape or at least how to rule out some phenomena if the expected indications are not reflected in the present curve. Of course, further structural or electrical studies, as they are exemplarily pointed out, are indispensable to find the root cause(s) for the deviations from the ideal hysteresis. But sophisticated methods are not always accessible straightaway and, moreover, a pointer on where to start is always helpful. Especially, the transient currents recorded during a dynamic hysteresis measurement are stressed as a valuable instrument for this purpose. Despite their known potential, these currents are seldom shown in literature.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗