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DOE OSTI2016

Enhanced Soundings for Local Coupling Studies Field Campaign Report

This document presents initial analyses of the enhanced radiosonde observations obtained during the U.S. Department of Energy (DOE) Atmospheric Radiation Measurement (ARM) Climate Research Facility Enhanced Soundings for Local Coupling Studies Field Campaign (ESLCS), which took place at the ARM Southern Great Plains (SGP) Central Facility (CF) from June 15 to August 31, 2015. During ESLCS, routine 4-times-daily radiosonde measurements at the ARM-SGP CF were augmented on 12 days (June 18 and 29; July 11, 14, 19, and 26; August 15, 16, 21, 25, 26, and 27) with daytime 1-hourly radiosondes and 10-minute ‘trailer’ radiosondes every 3 hours. These 12 intensive operational period (IOP) days were selected on the basis of prior-day qualitative forecasts of potential land-atmosphere coupling strength. The campaign captured 2 dry soil convection advantage days (June 29 and July 14) and 10 atmospherically controlled days. Other noteworthy IOP events include: 2 soil dry-down sequences (July 11-14-19 and August 21-25-26), a 2-day clear-sky case (August 15-16), and the passing of Tropical Storm Bill (June 18). To date, the ESLCS data set constitutes the highest-temporal-resolution sampling of the evolution of the daytime planetary boundary layer (PBL) using radiosondes at the ARM-SGP. The data set is expected to contribute to: 1) improved understanding and modeling of the diurnal evolution of the PBL, particularly with regard to the role of local soil wetness, and (2) new insights into the appropriateness of current ARM-SGP CF thermodynamic sampling strategies.

radiosonde observations, Tropical Storm Bill, plan↗

DOE OSTI2017

Inter-plume aerodynamics for gasoline spray collapse

The collapse or merging of individual plumes of direct-injection gasoline injectors is of fundamental importance to engine performance because of its impact on fuel–air mixing. But, the mechanisms of spray collapse are not fully understood and are difficult to predict. The purpose of this work is to study the aerodynamics in the inter-spray region, which can potentially lead to plume collapse. High-speed (100 kHz) particle image velocimetry is applied along a plane between plumes to observe the full temporal evolution of plume interaction and potential collapse, resolved for individual injection events. Supporting information along a line of sight is obtained using simultaneous diffused back illumination and Mie-scatter techniques. Experiments are performed under simulated engine conditions using a symmetric eight-hole injector in a high-temperature, high-pressure vessel at the “Spray G” operating conditions of the engine combustion network. Indicators of plume interaction and collapse include changes in counter-flow recirculation of ambient gas toward the injector along the axis of the injector or in the inter-plume region between plumes. Furthermore, the effect of ambient temperature and gas density on the inter-plume aerodynamics and the subsequent plume collapse are assessed. Increasing ambient temperature or density, with enhanced vaporization and momentum exchange, accelerates the plume interaction. Plume direction progressively shifts toward the injector axis with time, demonstrating that the plume interaction and collapse are inherently transient.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2020

Understanding Microstructure Variability in Vapor-Deposited Energetic Materials by Using Phase-Field Methods

Critical components, such as detonators, in Sandia's stockpile contain heterogeneous materials whose performance and reliability depend on accurate, predictive models of coupled, complex phenomena to predict their synthesis, processing, and operation. Ongoing research in energetic materials has shown that microstructural properties, such as density, pore-size, morphology, and specific surface area are correlated to their initiation threshold and detonation behavior. However, experiments to study these specific characteristics of energetic materials are challenging and time consuming. Therefore, in this work, we turn to mesoscale modeling methods that may be capable of reproducing some observed phenomena to refine and predict outcomes beforehand. Even so, we have no physics-based modeling capability to predict how the microstructure of an energetic material will evolve over near- and long-term time scales. Thus, the goal of this work is to (i) identify any knowledge gaps in how the underlying microstructure forms and evolves during the synthesis process, and (ii) develop and test a mesoscale phase-field model for vapor deposition to capture critical mechanisms of microstructure formation, evolution, and variability in vapor-deposited energetic materials, such as processing conditions, material properties, and substrate interactions. Based on this work, the phase-field method is shown to be a valuable tool for developing the necessary models containing coupled, complex phenomena to investigate and understand the synthesis and processing of energetic materials.

36 MATERIALS SCIENCE↗

DOE OSTI2023

National Ignition Facility Opacity Time Resolved Spectrometer Systems Engineering Final Project

The National Ignition Facility (NIF) is the world’s largest and most energetic laser facility. The NIF system is designed to produce high energy density (temperature and pressure) conditions through the application of its 192 laser beams. One of the users of NIF is the opacity platform developed to study the opacities at temperatures and densities relevant to the solar interior and stellar evolution. The platform was developed to study iron (Fe) opacity at temperatures relevant to the solar interior. The opacity campaign uses spectrometers to gather data. Spectrometers utilize crystals to produce x-ray spectra that are recorded on time-integrated and time-resolved detectors. The opacity spectrometer (OpSpec) currently fielded and in use at NIF uses a time integrated film channel to collect data. The opacity spectrometer time resolved (OpSpecTR) will utilize novel hCMOS detectors to capture time resolved images of spectra of interest. The key stakeholders identified for OpSpecTR included the physicists responsible for OpSpec and OpSpecTR, the Target Area Science and Engineering (TASE) department at NIF, the NIF and Photon Science (NIF & PS) Opacity program, the Nevada National Security Site (NNSS) Physics and Engineering program, the Sandia hCMOS manufacturing and testing program, and the Los Alamos National Laboratory (LANL) program sponsor. The Target and Experimental Operations (TEXOPS) was identified as a key stakeholder because the group includes the individuals that will physically interact with the OpSpecTR system as it participates in NIF experiments. The opacity platform collects data in a unique orientation relative to the existing diagnostics fielded at NIF. The existing infrastructure at NIF uses a diagnostic manipulator (DIM) to insert the diagnostic near the target chamber center to collect data during a NIF shot. Existing diagnostics collect data through the center line of the DIM axis and collect relevant data perpendicular to this axis. The opacity platform requires crystals mounted in a specific orientation which requires data collection parallel to the DIM axis. This deviation from standard NIF practices was a key factor in developing requirements.

42 ENGINEERING↗

DOE OSTI2026

Electrospun Ti–Zr Oxide Heterostructures Enable Strongly Anchored Ultralow-Ir Anodes for Durable Acidic Oxygen Evolution

Proton-exchange-membrane water electrolysis (PEMWE) requires acidic oxygen-evolution-reaction (OER) anodes that combine high activity, high durability, and low Ir loading. Here, we report a Ti-Zr composite electrospun oxide (ESO) nanorod support that enables ultralow-Ir anodes for high-performance PEMWE. Zr-containing Ti oxide heterostructures stabilize anatase-rich TiO2, tune the local oxygen-coordination environment, and strengthen interfacial anchoring of IrOx under acidic anodic conditions. The electrospun nanorod network further creates an open, mechanically coherent catalyst layer that improves Ir utilization, ionomer penetration, and mass transport. At an anode loading of 0.2 mgIr cm-2, the optimized Ir/TiZr20-ESO anode delivers a PEMWE mass activity of 0.99 A mgIr-1 at 1.45 V, 28.3 and 43.0 times higher than commercial Ir black and commercial IrO2/TiO2, respectively. The same anode reaches 3.0 and 4.0 A cm-2 at 1.75 and 1.83 V, respectively, and sustains 2000 h operation at 2.0 A cm-2. Also, accelerated stress tests up to 525 hours over 31,500 cycles confirm promising long-term durability, with an insignificant performance decay of 0.4 μV per cycle. Density functional theory indicates that the Ti-Zr oxide heterostructure suppresses Ti demetallation and strengthens IrO2 interfacial binding, rationalizing the improved high-current-density stability.

25 ENERGY STORAGE↗

DOE OSTI2026

Out-of-time-order correlators bridge classical transport and quantum dynamics

The out-of-time-order correlator (OTOC) has emerged as a central tool for quantifying decoherence across wide-ranging physical platforms. Here, we demonstrate its direct measurement in a classical ensemble using nuclear magnetic resonance with a modulated gradient spin echo sequence and extend the method into a multidimensional correlation to track exchange phenomena. Position is encoded through magnetic field gradients and momentum through the velocity autocorrelation function, enabling experimental access to OTOCs for proton motion confined within the self-similar lattice of the metal–organic framework MOF-808. Here, water confined to specified geometries within the MOF pores gives rise to spatially distinct diffusive eigenmodes with characteristic relative entropies. We demonstrate that periodic radio frequency driving combined with gradient modulation yields entropy evolution through the selection of distinct diffusion modes. Frequency-resolved diffusion spectra connect these entropy dynamics to classical heat exchange laws, revealing how operational features of quantum systems are mirrored in confined, macroscopic spin ensembles.

Fricke, Sophia N. [University of California, Berke↗

DOE OSTI2019

Structural Evolution During Perovskite Crystal Formation and Degradation: In Situ and Operando X–Ray Diffraction Studies

This review provides an update on the progress in understanding formation and degradation mechanisms in halide perovskites for photovoltaic applications, as supported by in situ and operando X–ray scattering techniques. The value of these real–time analyses is particularly high for gaining insights into the structural evolution during crystal formation and decomposition upon exposure to external stress factors. This type of analysis reveals the pathways between starting and end points of a process rather than being limited to comparing states before and after the process. Special attention is put on the successful efforts toward upscaling including deposition techniques that are compatible to roll–to–roll processing. These processes are realized using fast annealing procedures. The development of these processes strongly benefited from in situ studies exploring the direct transition from precursor to perovskite without going through observable crystalline intermediate phases. A particular focus of this review is the benefit of using in situ and operando X–ray scattering techniques to better understand and ultimately improve device stability. In conclusion, the difference between structural stability of thin films and structural stability under device operation is highlighted, convincingly demonstrating the indispensability of operando studies.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Functional methods for Heavy Quark Effective Theory

We use functional methods to compute one-loop effects in Heavy Quark Effective Theory. The covariant derivative expansion technique facilitates the efficient extraction of matching coefficients and renormalization group evolution equations. This paper pro- vides the first demonstration that such calculations can be performed through the algebraic evaluation of the path integral for the class of effective field theories that are (i) constructed using a non-trivial one-to-many mode decomposition of the UV theory, and (ii) valid for non-relativistic kinematics. We discuss the interplay between operators that appear at intermediate steps and the constraints imposed by the residual Lorentz symmetry that is encoded as reparameterization invariance within the effective description. The tools presented here provide a systematic approach for computing corrections to higher order in the heavy mass expansion; precision applications include predictions for experimental data and connections to theoretical tests via lattice QCD. A set of pedagogical appendices comprehensively reviews modern approaches to performing functional calculations algebraically, and derives contributions from a term with open covariant derivatives for the first time.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2016

Solar neutrino detection in a large volume double-phase liquid argon experiment

Precision measurements of solar neutrinos emitted by specific nuclear reaction chains in the Sun are of great interest for developing an improved understanding of star formation and evolution. Given the expected neutrino fluxes and known detection reactions, such measurements require detectors capable of collecting neutrino-electron scattering data in exposures on the order of 1 ktonne-yr, with good energy resolution and extremely low background. Two-phase liquid argon time projection chambers (LAr TPCs) are under development for direct Dark Matter WIMP searches, which possess very large sensitive mass, high scintillation light yield, good energy resolution, and good spatial resolution in all three cartesian directions. While enabling Dark Matter searches with sensitivity extending to the ''neutrino floor'' (given by the rate of nuclear recoil events from solar neutrino coherent scattering), such detectors could also enable precision measurements of solar neutrino fluxes using the neutrino-electron elastic scattering events. Modeling results are presented for the cosmogenic and radiogenic backgrounds affecting solar neutrino detection in a 300 tonne (100 tonne fiducial) LAr TPC operating at LNGS depth (3,800 meters of water equivalent). The results show that such a detector could measure the CNO neutrino rate with ∼15% precision, and significantly improve the precision of the {sup 7}Be and pep neutrino rates compared to the currently available results from the Borexino organic liquid scintillator detector.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2016

Imaging and quantification of spreading and trapping of carbon dioxide in saline aquifers using meter-scale laboratory experiments

The role of capillary forces during buoyant migration of CO 2 is critical toward plume immobilization within the postinjection phase of a geological carbon sequestration operation. However, the inherent heterogeneity of the subsurface makes it very challenging to evaluate the effects of capillary forces on the storage capacity of these formations and to assess in situ plume evolution. To overcome the lack of accurate and continuous observations at the field scale and to mimic vertical migration and entrapment of realistic CO 2 plumes in the presence of a background hydraulic gradient, we conducted two unique long-term experiments in a 2.44 m × 0.5 m tank. X-ray attenuation allowed measuring the evolution of a CO 2 -surrogate fluid saturation, thus providing direct insight into capillarity-dominated and buoyancy-dominated flow processes occurring under successive drainage and imbibition conditions. The comparison of saturation distributions between two experimental campaigns suggests that layered-type heterogeneity plays an important role on nonwetting phase (NWP) migration and trapping, because it leads to (i) longer displacement times (3.6 months versus 24 days) to reach stable trapping conditions, (ii) limited vertical migration of the plume (with center of mass at 39% versus 55% of aquifer thickness), and (iii) immobilization of a larger fraction of injected NWP mass (67.2% versus 51.5% of injected volume) as compared to the homogenous scenario. Finally, while these observations confirm once more the role of geological heterogeneity in controlling buoyant flows in the subsurface, they also highlight the importance of characterizing it at scales that are below seismic resolution (1–10 m).

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2018

Transmission electron microscopy of ion irradiated ODS MA956 samples

Oxide dispersion strengthened (ODS) alloys are promising candidate materials for the next generation advanced nuclear reactors due to their superior irradiation resistance and mechanical properties. To better understand the effect of irradiation on MA956, it is essential to study higher dose (50-100 dpa) samples, so that the general trend of microstructural evolution and the resulting radiation-hardening can be deduced. Currently, ion irradiations are considered the only way to achieve doses beyond ~50 dpa in a practical time frame relevant to alloy and welding development programs. This dataset contains TEM characterization results of ODS MA956 samples that were ion irradiated under different conditions: Sample #5 (1.25 dpa at 190℃); Sample #9 (50 dpa at 190℃); Sample #15 (1.25dpa under 320℃); and Sample 17 (25 dpa at 320℃). TEM characterization focused on the irradiation induced defects (dislocation lines and loops) using the on-zone axis bright field STEM technique. These data were collected using a FEI Tecnai G2 F30 S/TEM at Microscopy and Characterization Suite (MaCS) at Center for Advanced Energy Studies (CAES), Idaho Falls, ID. This project (ion irradiation and TEM studies) was supported by the U.S. Department of Energy, Office of Nuclear Energy under DOE Idaho Operations Office Contract DE-AC07-05ID14517 as part of Nuclear Science User Facilities award #18-14784 (PI: Ramprashad Prabhakaran, PNNL).

Prabhakaran, Ramprashad↗

DOE OSTI2024

Transmission electron microscopy of ion irradiated ODS MA956 samples

Prabhakaran, Ramprashad↗

DOE OSTI2022

Gamma Driven Catalysis of Ammonia

Experiments were conducted to investigate a passive production mechanism for the world’s most energy intensive commodity, ammonia. A novel method, gamma catalyzed ammonia production at ambient conditions, was investigated. Ammonia is currently produced through the highly energy intensive Haber-Fritz process, which requires an operation pressure of 400 atmosphere and 600 degrees Celsius. Due to the high demand and need for ammonia, the Haber-Bosch process consumes 25% all energy produced globally. Reported herein was an attempt to produce ammonia at ambient temperature (20 C) and ambient pressure (1 atm), through a novel process developed at PNNL, gamma driven catalysis of ammonia. Although the measurements of the ammonia production suggest wild success, reports in the literature by Gao et.al. suggest an experimental positive bias in the results. To rule out the potential positive bias, multiple additional production campaigns would be needed to with an alternate analysis technique such as ion chromatography, as suggested by Gao et.al. Unfortunately, due to this late determination of potential positive bias, the results of this study remain inconclusive to the feasibility of gamma driven catalysis of ammonia and more work is needed to describe the chemical evolution with time. The results are a first step and demonstrate that gamma-catalyst mediated reactions are possible. This represents a key opportunity to explore the fundamental chemistry of high band gap catalysts that can change the paradigm of radiation, transforming it from a waste to a valuable energy source.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

DOE OSTI2025

Development of Predictive Model for Accurate Rupture Time from Multi-Axial Creep in Alloy 709 with Physics-Based Simulations

A physics-based model is developed to predict multiaxial creep behavior in Alloy 709 (A709), an advanced austenitic stainless steel intended for high-temperature applications such as Sodium Fast Reactors (SFRs). Compared to conventional stainless steels like 316H, A709 offers superior high-temperature performance; however, comprehensive data on its multiaxial creep response remain limited. To address this gap, a crystal plasticity finite element (CPFE) framework is used to simulate the deformation and failure mechanisms of A709 under multiaxial loading conditions. The model incorporates an extended Hu-Cocks dislocation creep formulation that accounts for precipitation effects, along with the Sham–Needleman model to capture grain boundary cavitation-driven failure. These advanced constitutive models enable a detailed understanding of the interplay between microstructural evolution and macroscopic creep response. Furthermore, the study evaluates the predictive accuracy of various effective stress measures in estimating creep rupture life, leveraging simulated multiaxial creep data. The findings provide critical insights into the applicability of different stress measures for engineering design and life prediction of A709 components operating under complex loading conditions. This work contributes to improving the reliability of high-temperature structural components by advancing predictive modeling capabilities for advanced austenitic steels.

Alloy 709↗

DOE OSTI2016

Three species one-dimensional kinetic model for weakly ionized plasmas

A three species one-dimensional kinetic model is presented for a spatially homogeneous weakly ionized plasma subjected to the action of a time varying electric field. Planar geometry is assumed, which means that the plasma evolves in the privileged direction of the field. The energy transmitted to the electric charges is channelized to the neutrals thanks to collisions, a mechanism that influences the plasma dynamics. Charge-charge interactions have been designed as a one-dimensional collision term equivalent to the Landau operator used for fully ionized plasmas. Charge-neutral collisions are modelled by a conservative drift-diffusion operator in the Dougherty's form. The resulting set of coupled integro-differential equations is solved with the stable and robust propagator integral method. This semi–analytical method feasibility accounts for non–linear effects without appealing to linearisation or simplifications, providing conservative physically meaningful solutions even for initial or emerging sharp velocity distribution function profiles. It is found that charge-neutral collisions exert a significant effect since a quite different plasma evolution arises if compared to the collisionless limit. In addition, substantial differences in the system motion are found for constant and temperature dependent collision frequencies cases.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2019

Proceedings of the 10th US/German Workshop on Salt Repository Research Design and Operation. Rev. 1

The 10th US/German Workshop on Salt Repository Research, Design, and Operation was hosted by RESPEC and South Dakota School of Mines & Technology, both located in the Black Hills of South Dakota. Over 60 registered participants representing Germany, United States, the Netherlands, and the United Kingdom availed themselves to excellent facilities on the School of Mines campus. As the 10th annual workshop, this occasion is a milestone of the modern era of collaboration between the US and Germany, which has extended to other countries with potential for radioactive waste disposal in salt. Thrust areas covered in the annual workshops are selected by participants and typically include elements of continuity from year to year. This year's themes included siting, modeling challenges, seal systems and materials, operational safety, and special topics. Two major breakout sessions addressed test sample conditioning and natural closure of salt openings. When the new-generation US/German workshops were conceived, one goal was to identify challenging issues related to salt repository sciences and then conduct open discussions in special breakout sessions. These timely sessions achieve the workshop paradigm and provide in-depth dialogue on important salt repository considerations. In many respects, general themes of these salt repository workshops reflect advances in the scientific basis for nuclear-waste disposal in salt formations and develop naturally as a consequence of unremitting attention largely as a result of the workshop commitment. Technical capabilities in the laboratory and field continue to improve in concert with accumulating experience. Because we are working together, mechanical deformation at the micro-scale can be interpreted at a large scale, which is fundamental to predictive modeling of salt repository evolution. This document records the Proceedings of the 2019 gathering of salt repository nations and has been compiled by RESPEC, demonstrating an adopted protocol in which the host organization creates that year's Proceedings. To assist with organization and compilation, individual chapters are summarized by volunteer subject-matter experts from the participatory audience; these contributors are recognized in the Acknowledgements. All formal presentations are included in this document, thus providing a resource for referencing and many excellent photographic images. Appendices include the agenda, list of participants, abstracts, and presentations. A primary purpose for recording workshop activities is to create and sustain an accessible record of salt repository research. These archives also illustrate transparent development of research areas each year.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2024

2D analysis of tokamak divertor-plasma detachment-bifurcation with operational parameters and geometries

UEDGE simulations with density scans for various input power, transport coefficients and outer poloidal leg length are performed to study the conditions for the existence of a bifurcation-like drop of T e at the outer strike point, commonly referred to as a detachment cliff, when transitioning to a detached plasma from an attached plasma in the outer divertor as the upstream density increases (McLean et al., 2015). The simulation results show that a detachment cliff tends to occur with a higher power input regardless of diffusivities and leg length. Further analysis of change of plasma profiles at a cliff indicate that, in addition to the sharp reduction of the E x B drift fluxes in the outer divertor studied in Jaervinen et al., (2018), the substantial change of the Mach number in the outer divertor and the decrease of the outer mid-plane T e due to the radiation front moving across the separatrix into the confinement region above the X-point consistently occur for all UEDGE density scans that have a detachment cliff. UEDGE time-dependent simulation of the evolution of a detachment cliff shows that the rapid increase of radiation above the X-point occurs in a time scale of ~0.3–0.5, which could possibly be the trigger for the formation of a detachment cliff, quicker than the Mach number change in a time scale of ~1 ms and the drop of T e in a time scale of ~2–3 ms in the outer divertor.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2020

Evolution of the ROOT Tree I/O

The ROOT TTree data format encodes hundreds of petabytes of High Energy and Nuclear Physics events. Its columnar layout drives rapid analyses, as only those parts (“branches”) that are really used in a given analysis need to be read from storage. Its unique feature is the seamless C++ integration, which allows users to directly store their event classes without explicitly defining data schemas. In this contribution, we present the status and plans of the future ROOT 7 event I/O. Along with the ROOT 7 interface modernization, we aim for robust, where possible compile-time safe C++ interfaces to read and write event data. On the performance side, we show first benchmarks using ROOT’s new experimental I/O subsystem that combines the best of TTrees with recent advances in columnar data formats. A core ingredient is a strong separation of the high-level logical data layout (C++ classes) from the low-level physical data layout (storage backed nested vectors of simple types). We show how the new, optimized physical data layout speeds up serialization and deserialization and facilitates parallel, vectorized and bulk operations. This lets ROOT I/O run optimally on the upcoming ultra-fast NVRAM storage devices, as well as file-less storage systems such as object stores.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗