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DOE OSTI2026

Limited Dynamic Earthquake Triggering in Nevada

Dynamic triggering occurs when seismic waves from distant large earthquakes temporarily alter stress conditions along faults, potentially triggering new earthquakes hundreds to thousands of kilometers away from the source. Previous studies have linked triggered seismicity to anthropogenic activities such as geothermal, oil, and gas production. Although these activities are present in Nevada, little work has been conducted to explore dynamically triggered seismicity in Nevada. Here, we analyze a newly published, high-resolution earthquake catalog for Nevada to identify local seismicity dynamically triggered by teleseismic events (Mw≥7) from 2008 to 2023. We identify 94 dynamically triggered earthquakes concentrated in four distinct regions, which qualitatively show a modest positive correlation with geothermal well locations. Triggered seismicity in Nevada is predominantly delayed, with some instantaneously triggered by Rayleigh waves. The prevalence of delayed triggering indicates that pore fluid interactions may play a critical role in controlling dynamic triggering susceptibility in Nevada. Our results demonstrate that dynamic triggering can provide valuable insight to help identify critically stressed regions.

58 GEOSCIENCES↗

DOE OSTI2024

ELECTRONIC STRUCTURE METHODS AND PROTOCOLS WITH APPLICATION TO DYNAMICS, KINETICS AND THERMOCHEMISTRY

Hydrocarbon combustion involves the reaction dynamics of a tremendous number of species beginning with many-component fuel mixtures and proceeding via a complex system of intermediates to form primary and secondary products. Combustion conditions corresponding to new advanced engines and/or alternative fuels rely increasingly on autoignition and low-temperature-combustion chemistry. In these regimes various transient radical species such as HO2, ROO·, ·QOOH, HCO, NO2, HOCO, and Criegee intermediates play important roles in determining the detailed as well as more general dynamics. A clear understanding and accurate representation of these processes is needed for effective modeling. Given the difficulties associated with making reliable experimental measurements of these systems, computation can play an important role in developing these energy technologies. Accurate calculations have their own challenges since even within the simplest dynamical approximations such as transition state theory, the rates depend exponentially on critical barrier heights and these may be sensitive to the level of quantum chemistry. Moreover, it is well-known that in many cases it is necessary to go beyond statistical theories and consider the dynamics. Quantum tunneling, resonances, radiative transitions, and non-adiabatic effects governed by spin-orbit or derivative coupling can be determining factors in those dynamics. Building upon progress made during a period of prior support through the DOE Early Career Program, this project combines developments in the areas of potential energy surface (PES) fitting and multistate multireference quantum chemistry to allow spectroscopically and dynamically/kinetically accurate investigations of key molecular systems (such as those mentioned above), many of which are radicals with strong multireference character and have the possibility of multiple electronic states contributing to the observed dynamics. An ongoing area of investigation is to develop general strategies for robustly convergent electronic structure theory for global multichannel reactive surfaces including diabatization of energy and other relevant surfaces such as dipole transition. Combining advances in ab initio methods with automated interpolative PES fitting allows the construction of high-quality PESs (incorporating thousands of high-level data) to be done rapidly through parallel processing on high-performance computing (HPC) clusters. In addition, new methods and approaches to electronic structure theory will be developed and tested through applications. This project will explore limitations in traditional multireference calculations (e.g., MRCI) such as those imposed by internal contraction, lack of high-order correlation treatment and poor scaling. Methods such as DMRG-based extended active-space CASSCF and various Quantum Monte Carlo (QMC) methods will be applied (including VMC/DMC and FCIQMC). Insight into the relative significance of different orbital spaces and the robustness of application of these approaches on leadership class computing architectures will be gained. Synergy with other components of this research program such as automated PES fitting and multireference quantum chemistry will be used to address challenges encountered by the standard approaches to computational thermochemistry (those being single-reference quantum chemistry and perturbative treatments of the anharmonic vibrational energy, which break down for some cases of electronic structure or floppy strongly coupled vibrational modes).

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2022

Monte Carlo Simulation and Reconstruction: Assessment of Myocardial Perfusion Imaging of Tracer Dynamics With Cardiac Motion Due to Deformation and Respiration Using Gamma Camera With Continuous Acquisition

Purpose: Myocardial perfusion imaging (MPI) with single photon emission computed tomography (SPECT) is routinely used for stress testing in nuclear medicine. Recently, our group extended its potential going from 3D visual qualitative image analysis to 4D spatiotemporal reconstruction of dynamically acquired data to capture the time variation of the radiotracer concentration and the estimated myocardial blood flow (MBF) and coronary flow reserve (CFR). However, the quality of reconstructed image is compromised due to cardiac deformation and respiration. The work presented here develops an algorithm that reconstructs the dynamic sequence of separate respiratory and cardiac phases and evaluates the algorithm with data simulated with a Monte Carlo simulation for the continuous image acquisition and processing with a slowly rotating SPECT camera. Methods: A clinically realistic Monte Carlo (MC) simulation is developed using the 4D Extended Cardiac Torso (XCAT) digital phantom with respiratory and cardiac motion to model continuous data acquisition of dynamic cardiac SPECT with slowly rotating gamma cameras by incorporating deformation and displacement of the myocardium due to cardiac and respiratory motion. We extended our previously developed 4D maximum-likelihood expectation-maximization (MLEM) reconstruction algorithm for a data set binned from a continuous list mode (LM) simulation with cardiac and respiratory information. Our spatiotemporal image reconstruction uses splines to explicitly model the temporal change of the tracer for each cardiac and respiratory gate that delineates the myocardial spatial position as the tracer washes in and out. Unlike in a fully list-mode data acquisition and reconstruction the accumulated photons are binned over a specific but very short time interval corresponding to each cardiac and respiratory gate. Reconstruction results are presented showing the dynamics of the tracer in the myocardium as it continuously deforms. These results are then compared with the conventional 4D spatiotemporal reconstruction method that models only the temporal changes of the tracer activity. Mean Stabilized Activity (MSA), signal to noise ratio (SNR) and Bias for the myocardium activities for three different target-to-background ratios (TBRs) are evaluated. Dynamic quantitative indices such as wash-in (K1) and wash-out (k2) rates at each gate were also estimated. Results: The MSA and SNR are higher with higher TBRs while biases were improved with higher TBRs to less than 10%. The correlation between exhalation-inhalation sequence with the ground truth during respiratory cycle was excellent. Our reconstruction method showed better resolved myocardial walls during diastole to systole as compared to the ungated 4D image. Estimated values of K1 and k2 were also consistent with the ground truth. Conclusion: The continuous image acquisition for dynamic scan using conventional two-head gamma cameras can provide valuable information for MPI. Our study demonstrated the viability of using a continuous image acquisition method on a widely used clinical two-head SPECT system. Our reconstruction method showed better resolved myocardial walls during diastole to systole as compared to the ungated 4D image. Precise implementation of reconstruction algorithms, better segmentation techniques by generating images of different tissue types and background activity would improve the feasibility of the method in real clinical environment.

60 APPLIED LIFE SCIENCES↗

NASA NTRS2004

Mid-frequency Band Dynamics of Large Space Structures

High and low intensity dynamic environments experienced by a spacecraft during launch and on-orbit operations, respectively, induce structural loads and motions, which are difficult to reliably predict. Structural dynamics in low- and mid-frequency bands are sensitive to component interface uncertainty and non-linearity as evidenced in laboratory testing and flight operations. Analytical tools for prediction of linear system response are not necessarily adequate for reliable prediction of mid-frequency band dynamics and analysis of measured laboratory and flight data. A new MATLAB toolbox, designed to address the key challenges of mid-frequency band dynamics, is introduced in this paper. Finite-element models of major subassemblies are defined following rational frequency-wavelength guidelines. For computational efficiency, these subassemblies are described as linear, component mode models. The complete structural system model is composed of component mode subassemblies and linear or non-linear joint descriptions. Computation and display of structural dynamic responses are accomplished employing well-established, stable numerical methods, modern signal processing procedures and descriptive graphical tools. Parametric sensitivity and Monte-Carlo based system identification tools are used to reconcile models with experimental data and investigate the effects of uncertainties. Models and dynamic responses are exported for employment in applications, such as detailed structural integrity and mechanical-optical-control performance analyses.

dynamics↗

NASA NTRS2017

High-Latitude Thermosphere Neutral Density Response to Solar Wind Dynamic Pressure Enhancement

We examine the response of the thermosphere to the impact of solar wind dynamic pressure enhancements using observations and global magneto-hydrodynamics (MHD) simulations by the OpenGGCM model. Combining neutral density observations from the Challenging Minisatellite Payload (CHAMP) and the Gravity Recovery and Climate Experiment (GRACE) satellites with simultaneous Poynting flux measurements from the Defense Meteorological Satellite Program (DMSP) F16, we find that thermospheric density as well as downward Poynting flux intensified shortly after a sudden enhancement of the solar wind dynamic pressure. The intensification manifested mostly on the dayside high-latitude region with peak intensity in the vicinity of the noon and prenoon cusp. OpenGGCM modeling results show that the ionospheric Joule heating increased abruptly in response to the sudden enhancement of the dynamic pressure in the same region as the observed Poynting flux and neutral density enhancements. The modeling results show that the enhanced Joule heating coincides, both in time and location, with the appearance of a pair of high-latitude localized field-aligned currents (FACs) in the cusp region. The FACs intensified and extended azimuthally. Coincidental with the solar wind dynamic pressure enhancement, the y component of the interplanetary magnetic field (IMF) By became strongly positive and, in addition, had some large fluctuations. We explore the separate and combined effects of the dynamic pressure and IMF By perturbations, with specifically designed simulation experiments that isolate the effect of each solar wind parameter. We find that the dynamic pressure enhancement is the primary source for the Joule heating and neutral density enhancements, but the IMF By modulates the level of enhancement.

magneto-hydrodynamics↗

NASA NTRSDate not supplied

Space Launch System Liftoff and Separation Dynamics Analysis Tool Chain

A flexible, hierarchical tool chain that is being applied to NASA’s Space Launch System (SLS) for critical dynamics phenomena is described. This tool chain, called CLVTOPS, is used to investigate lateral liftoff movement of the vehicle as it departs and clears the mobile launch tower and separation of the two solid rocket boosters without collision with the core stage and payload. The toolset’s architecture was configured to take advantage of a modern software-engineering approach for maximum flexibility and utilization of open-source simulations and associated tools. As opposed to a “monolithic” approach, scripting languages were used to “bind” together a tool chain to configure and organize input data, execute and produce analysis results, and post-process these results to facilitate a rapid iterative analysis process to quickly address issues and pursue alternatives with emphasis on analysis automation. Key capabilities in the tool chain include processing and mining of very large data sets, a wide range of graphical depictions, and high-fidelity, physics-based simulations. The paper begins with a problem description and the motivation for liftoff and separation dynamics analysis followed by a historical survey of dynamics analyses for previous NASA human-rated launch vehicles. Details of the tool chain and its components are then introduced divided, first, into description of the scripting language architecture used to “bind” the simulation tools, programs, and scripts together and, second, the physics models and simulations. Representative analyses and data products are shown for liftoff and booster separation dynamics that provide in-depth insight to the tool chain’s capabilities. Supporting activities such as simulation tool chain verification, version archiving and data management, and training are addressed. The paper concludes with case examples on how the tool chain can be tailored to related aerospace dynamics analyses, both large and small. These patterns and techniques for SLS dynamics tool construction can be applied for other aerospace simulations.

6DOF↗

NASA NTRSDate not supplied

Combined Bernstein Polynomial, Optimal Reciprocal Collision Avoidance, Differential Dynamic Programming for Trajectory Replanning and Collision Avoidance for UAM Vehicles

This paper presents an integration of Differential Dynamic Programming (DDP) with the Optimal Reciprocal Collision Avoidance (ORCA) algorithm as the basis for a new algorithm, titled Combined Bernstein Polynomial Optimal Reciprocal Collision Avoidance DDP (COBRA-DDP), for trajectory replanning and collision avoidance for Urban Air Mobility (UAM) vehicles. State-constrained variants of DDP provide the ability to plan trajectories while avoiding obstacles, but these methods require a large increase in computational time per iteration which hinders the overall speed of the algorithm. ORCA utilizes simplified dynamics to recognize potential collisions along a trajectory and provides an optimal velocity for the avoidance of multiple vehicles. These velocity commands, however, may not result in a dynamically feasible trajectory for DDP to plan around. As such, a Bernstein polynomial curve that considers the general dynamic constraints of the vehicle is generated to approximate a trajectory based on the velocity commands. COBRA-DDP optimizes this suggested trajectory via unconstrained DDP to provide a dynamically feasible trajectory that provides collision avoidance. This new trajectory can be applied to the vehicle or used to warm start the state constrained DDP algorithms to decrease computation time. Its benefits and effectiveness of the algorithm are demonstrated on a UAM Vertical Takeoff and Landing (VTOL) vehicle simulation with highly nonlinear dynamics.

Optimal Reciprocal Collision Avoidance↗

NASA NTRS2022

Updated Orbital Monitoring and Dynamical Masses for Nearby M-dwarf Binaries

Young M-type binaries are particularly useful for precise isochronal dating by taking advantage of their extended pre-main sequence evolution. Orbital monitoring of these low-mass objects becomes essential in constraining their fundamental properties, as dynamical masses can be extracted from their Keplerian motion. Here, we present the combined efforts of the AstraLux Large Multiplicity Survey, together with a filler sub-programme from the SpHere INfrared Exoplanet (SHINE) project and previously unpublished data from the FastCam lucky imaging camera at the Nordical Optical Telescope (NOT) and the NaCo instrument at the Very Large Telescope (VLT). Building on previous work, we use archival and new astrometric data to constrain orbital parameters for 20 M-type binaries. We identify that eight of the binaries have strong Bayesian probabilities and belong to known young moving groups (YMGs). We provide a first attempt at constraining orbital parameters for 14 of the binaries in our sample, with the remaining six having previously fitted orbits for which we provide additional astrometric data and updated Gaia parallaxes. The substantial orbital information built up here for four of the binaries allows for direct comparison between individual dynamical masses and theoretical masses from stellar evolutionary model isochrones, with an additional three binary systems with tentative individual dynamical mass estimates likely to be improved in the near future. We attained an overall agreement between the dynamical masses and the theoretical masses from the isochrones based on the assumed YMG age of the respective binary pair. The two systems with the best orbital constrains for which we obtained individual dynamical masses, J0728 and J2317, display higher dynamical masses than predicted by evolutionary models.

Astrometry / binaries↗

NASA NTRSDate not supplied

Design and Technology Maturation of the Stratospheric Projectile Experiment of Entry Dynamics

A new technique for obtaining stratospheric free-flight dynamics data for atmospheric entry capsules is described. The Stratospheric Projectile Experiment of Entry Dynamics (SPEED) represents a new approach to characterizing the free-flight dynamics of vehicles in the supersonic and transonic regime of flight. The SPEED test architecture leverages a stratospheric balloon and 3D-printed flight system in a novel two-stage configuration to deliver test articles to supersonic conditions in the atmosphere which achieve dynamic similitude with a full-scale vehicle. Designed to address the limitations of existing test facilities, SPEED captures the complete time evolution of a vehicle’s dynamic state while producing a statistically significant number of observed flight trajectories to address the stochastic nature of the wake-driven dynamic stability phenomenon. SPEED was developed over two years at NASA Ames Research Center. This presentation describes the motivation for a new test architecture, operational constraints and achievable flight test envelopes, the design, and development of the SPEED concept.

Dynamic Stability↗

DOE OSTI2021

Feasibility and Prospects of the High Resolution Rapid Refresh Model For Dynamic Line Rating

The ampacity of transmission lines is defined as the maximum amount of current the conductor can safely carry. It is necessary for transmission line operators to apply ampacity limits due to the thermal properties of the conductor. Dynamic Line Rating (DLR) is a technology and technique that uses the environmental conditions or a set of the conditions to calculate the ampacity of the conductor. The way the DLR is calculated has depended upon some amount of physical technology to implement the solution. The High Resolution Rapid Refresh (HRRR) Model is an atmospheric model that may provide enough resolution to perform dynamic line rating without any hardware at all. The objective is to use this model to perform Dynamic Line Rating. This will solve two of the most pervasive problems in Dynamic Line Rating, how to instrument a transmission line hundreds of miles long and then how to predict near future ampacity sufficient for transmission operators to effectively use, This technique will use the Idaho National Laboratory site as the test location for analysis. The High Resolution Rapid Refresh model is a reliable, freely available, and well-maintained weather forecasting model for the entire United States of America. The model provides enough special resolution that additional local weather monitoring devices at location are not necessary to conduct dynamic line rating. The HRRR ratings are lower on average than the locally measured ratings which allows for an additional margin of safety. The adoption of using purely digital methods for dynamic line rating could allow for wide scale adoption of the technology with very little overhead expenditure of implementation.

17 WIND ENERGY↗

DOE OSTI2023

Investigation of the Use of Dynamic Probabilistic Risk Assessment Methodologies for Identifying Digital I&C System Common Cause Failures

Digital Instrumentation and Control (I&C) systems have a key role in nuclear power plants in the upgrade of aging analog systems. Digital systems improve plant safety and reliability through features such as increased hardware reliability and stability and improved failure detection capability. There is no consensus on which of the current probabilistic risk assessment methods are most suitable for use in the reliability analysis of digital I&C systems. While the traditional event-tree/fault-tree (ET/FT) approach is still used for their reliability modeling, there are concerns regarding this approach in properly accounting for dynamic interactions among system components since potentially significant dependencies among failure events may not be identified and/or their likelihood may not be properly quantified. Dynamic methodologies are expected to provide a much more accurate representation of probabilistic evolution of the I&C systems in time due to their capability to more properly account for complex interactions than the static approach. The applicability of dynamic PRA methodologies for digital I&C system is investigated using the criteria presented in the NUREG/CR-6901, and the comparisons made in NUREG/CR-6901 are updated in light of the latest studies. The Dynamic Event Tree (DET) approach has been identified as one of the top dynamic methods when evaluated against the requirements for the reliability modeling of digital I&C systems. The DET method is a strong candidate for integration into existing PRA studies, as it bears many similarities to the traditional ET approach. In this study, the DET approach has been applied to the Plant Protection System of the APR1400 design, and the results are compared to results from its available traditional ET/FT analysis. Possible approaches to evaluate and quantify the effects of common cause failures on system safety using dynamic methods are also examined.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2024

An Approach to Dynamic Human Reliability Analysis and Its Data Collection Framework

Human reliability analysis (HRA) is a method for evaluating human errors in a variety of complex systems such as nuclear power plants, military systems, aircraft, and chemical plants. Most HRA methods currently used by regulatory institutes or utilities are called static HRA and are carried out by simple worksheets or simple calculators. To date, there are many unsolved or intrinsic challenges in static HRA. For example, existing static HRA does not realistically model and evaluate human actions as they would be performed at actual systems. There is no method with HRA to objectively estimate the time required for human actions despite being essential to HRA processes. In addition, many HRA methods still rely on a dataset generated prior to the 1980s, from unrelated industry experience or simply from expert judgment. Accordingly, this study attempted to research how to overcome the challenges of existing HRA via dynamic risk assessment (a.k.a., simulation-based or computation-based risk assessment) techniques. First, this study developed a dynamic HRA method, named as PRocedure-based Investigation Method of EMRALD Risk Assessment – HRA (PRIMERA-HRA). The PRIMERA-HRA mainly concentrates on providing HRA analysts with specific guidelines on how to reasonably model human actions, assign human reliability data and evaluate output of simulation within a dynamic probabilistic risk assessment tool, called as Event Modeling Risk Assessment using Linked Diagrams (EMRALD). Second, this study also developed a module for performance shaping factors (i.e., the key concept in HRA quantification) applicable to dynamic HRA, then implemented it based on PRIMERA-HRA within the EMRALD tool. Third, this study developed an HRA data collection framework to support dynamic HRA, called as Simplified Human Error Experimental Program (SHEEP). Originally, the SHEEP study aimed to support static HRA and its data collection, but recently extended the scope to the new technologies such as dynamic HRA or HRA for advanced reactors. SHEEP focuses on the use of data collected from simplified simulators to complement—but not replace—data collection studies using full-scope simulators and actual operators. To date, many experiments were conducted under the SHEEP framework. Multiple analyses, such as human performance analysis, human error analysis, task complexity analysis, learning effect analysis and time distribution analysis, were also carried out using the collected data. Then, based on the major insights, an approach to inferring full-scope data based on simplified simulator data was proposed. The PRIMERA-HRA and SHEEP research are expected to evaluate human actions more realistically than existing static HRA, provide an opportunity to collect more HRA data with reasonable cost and labor, then contribute to enhance the quality of HRA.

99 - GENERAL AND MISCELLANEOUS↗

DOE OSTI2024

An Approach to Dynamic Human Reliability Analysis and Its Data Collection Framework

99 - GENERAL AND MISCELLANEOUS↗

DOE OSTI2021

Real-time interfacial electron dynamics revealed through temporal correlations in x-ray photoelectron spectroscopy

We present a novel technique to monitor dynamics in interfacial systems through temporal correlations in x-ray photoelectron spectroscopy (XPS) signals. To date, the vast majority of time-resolved x-ray spectroscopy techniques rely on pump–probe schemes, in which the sample is excited out of equilibrium by a pump pulse, and the subsequent dynamics are monitored by probe pulses arriving at a series of well-defined delays relative to the excitation. By definition, this approach is restricted to processes that can either directly or indirectly be initiated by light. It cannot access spontaneous dynamics or the microscopic fluctuations of ensembles in chemical or thermal equilibrium. Enabling this capability requires measurements to be performed in real (laboratory) time with high temporal resolution and, ultimately, without the need for a well-defined trigger event. The time-correlation XPS technique presented here is a first step toward this goal. The correlation-based technique is implemented by extending an existing optical-laser pump/multiple x-ray probe setup by the capability to record the kinetic energy and absolute time of arrival of every detected photoelectron. The method is benchmarked by monitoring energy-dependent, periodic signal modulations in a prototypical time-resolved XPS experiment on photoinduced surface-photovoltage dynamics in silicon, using both conventional pump–probe data acquisition, and the new technique based on laboratory time. The two measurements lead to the same result. The findings provide a critical milestone toward the overarching goal of studying equilibrium dynamics at surfaces and interfaces through time correlation-based XPS measurements.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2024

NSTXU Diagnostic Disruption Dynamic Loading Represented by Response Spectra

This article presents the results of transient dynamic simulations of loads due to disruption eddy currents on the NSTXU vacuum vessel. Dynamic loading at diagnostic mounting locations is expressed as response spectra derived from the time history results of the dynamic structural simulations of a variety of disruption scenarios. The disruption simulations draw on a history of the project assessments of worst case disruptions for specific components. Major efforts to assess disruption loading have included the vacuum vessel which is the major structural support for the machine, as well as the passive plates (PPs), high harmonic fast wave (HHFW) antenna, and centerstack casing. Each one of these efforts included transient electromagnetic simulations producing time-dependent eddy current Lorentz loads (and in some cases halo loads) which then were applied to time-dependent structural dynamic analyses intended to obtain the proper dynamic amplification factors. In some instances, the EM model and structural model were identical allowing direct transfer of EM forces to the structural model. In other cases, the EM and structural model were not identical and the vector potential (VP) transfer method was used. The results files from these analyses were available (or re-run) to post process in ANSYS Classic time history postprocessor. In conclusion, the ANSYS command is used to create response spectra from time history data at desired points on the vessel.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

In Situ/Operando Probing of Dynamic Phase Structures of Alumina‐Supported Ultrasmall Copper‐Gold Alloy Nanoparticles Under Reaction Conditions

Abstract The ability to control phase structures and surface sites of ultrasmall alloy nanoparticles under reaction conditions is essential for preparing catalysts by design. This is, however, challenging due to limited understanding of the atomic‐scale phases and their correlation with the ensemble‐averaged structures and activities of catalysts during catalytic reactions. We reveal here a dynamic structural stability of alumina‐supported ultrasmall and equiatomic copper‐gold alloy nanoparticles under reaction conditions as a model system in the in situ/operando study. In situ atomic‐scale morphological tracking under oxygen reveals temperature‐dependent dynamic crystalline‐amorphous dual‐phase structures, showing dynamic stability over an elevated temperature range. This atomic‐scale dynamic phase stability coincides with a “conversion plateau” observed for carbon monoxide oxidation on the catalyst. It is substantiated by the stable lattice ordering/disordering structures and surface sites with oscillatory characteristics shown by operando ensemble‐average structural tracking of the catalyst during the oxidation reaction. The understanding of the atomic‐scale dynamic phase structures in correlation with the ensemble‐average dynamic ordering/disordering phase structures and surface sites provides fresh insights into the unique synergy of the supported alloy nanoparticles. This understanding has implications for the design and structural tuning of active and stable ultrasmall alloy catalysts under elevated temperatures.

Chemistry↗

DOE OSTI2024

Dynamics of High Molecular Weight Cylindrical and Lamellar Block Copolymers with X‐ray Photon Correlation Spectroscopy

Here, the structure and dynamics of polystyrene (PS)-b-poly(ethylene oxide) block copolymers (BCPs) are studied. The BCPs exhibit microphase-separated cylindrical and lamellar morphologies. Structural dynamics are measured with X-ray photon correlation spectroscopy in the small-angle regime. Morphologies and domain sizes are evaluated using small-angle X-ray scattering (SAXS), scanning electron microscopy, and atomic force microscopy. Different solvent processing conditions are investigated. Grain sizes evaluated using SAXS are found to depend on processing only for the rubbery majority BCP. The structural relaxation times are examined as a function of PS volume fraction, temperature, morphology, and structural sizes. Well above the glass transition temperature (T g ) of PS, all samples exhibit stretched autocorrelation decays and diffusive dynamics. Near T g of PS, the dynamics of all samples are anomalous with compressed autocorrelation decays and hyperdiffusive dynamics. This transition occurs at 153 °C or 1.13 T g of PS. In the diffusive regime (at high temperature), structural relaxation times are dependent on the processing method. Near PS T g (at low temperature), structural relaxation times scale with the PS volume fraction. Structural relaxation times do not correlate with grain size, indicating that the out-of-equilibrium state of PS dominates the structural dynamics of these strongly phase-segregated BCPs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Unveiling the Structural Origins of Dynamic Diversity in Pd-Based Metallic Glasses

The β -relaxation is one of the major dynamic behaviors in metallic glasses (MGs) and exhibits diverse features. Despite decades of efforts, the understanding of its structural origin and contribution to the overall dynamics of MG systems is still unclear. Here two palladium-based Pd—Cu—P and Pd—Ni—P MGs are reported with distinct different β -relaxation behaviors and reveal the structural origins for the difference using the advanced X-ray photon correlation spectroscopy and absorption fine structure techniques together with the first-principles calculations. The pronounced β -relaxation and fast atomic dynamics in the Pd—Cu—P MG mainly come from the strong mobility of Cu atoms and their locally favored structures. In contrast, the motion of Ni atoms is constrained by P atoms in the Pd—Ni—P MG, leading to the weakened β -relaxation peak and sluggish dynamics. Finally, the correlation of atomic dynamics with microscopic structures provides a way to understand the structural origins of different dynamic behaviors as well as the nature of aging in disordered materials.

36 MATERIALS SCIENCE↗