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At least 1,693 records · Page 94

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DOE OSTI2017

3-D Glasma initial state from small-x evolution

Here, we present an ab-initio approach to compute the longitudinal dependence of the initial state in heavy-ion collisions by including small-x evolution of the nuclear gluon distributions. Extending the IP-Glasma model by including JIMWLK rapidity evolution, we compute event-by-event rapidity distributions of produced gluons and the early time energy momentum tensor as a function of space-time rapidity and transverse coordinates. We show how the effects of small-x evolution manifest themselves in longitudinal (rapidity) correlations of event-by-event multiplicities and transverse geometry and compare our results to various phenomenological models and experimental observations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2019

Features of the IP-Glasma

We discuss differences between the IP-Glasma model and typical wounded-nucleon model like initial conditions. We point out that the IP-Glasma initial state is more compact in the transverse plane and produces a significant initial flow, both of which contribute to an increased radial flow in the subsequent hydrodynamic evolution. A larger bulk viscosity, compared to calculations that use other initial state models, is required to compensate for these effects and find agreement with experimental data. We further demonstrate the importance of the initial momentum anisotropy of the glasma for anisotropy measures in small collision systems such as p+Pb.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2015

In situ X-ray Scattering and Dynamical Modeling of Pd Catalyst Nanoparticles Formed in Flames

It has previously been demonstrated that organopalladium precursors can break down under combustion conditions, forming nanoparticles that catalyze ignition. Here, we use in situ small-angle X-ray scattering (SAXS) to probe the formation and growth of palladium nanoparticles in an ethylene fl ame doped with 28 ppm (mol) of Pd(acetate) 2 . The particles appear to nucleate in the fl ame front and are observed by SAXS to grow in size and mass in the high-temperature region of the fl ame ( ~ 2200 K) with median diameters that evolve from 1.5 to 3.0 nm. Transmission electron microscopy of particles collected on a grid located outside the fl ame shows that the particles are metallic palladium with sizes comparable to those determined by SAXS. Molecular dynamics simulation of particles of selected sizes indicates that at the fl ame temperature the particles are molten and the average mass density of the particle material is notably smaller than that of bulk, liquid Pd at the melting point. Both experimental and computational results point to homogeneous nucleation and particle - particle coalescence as mechanisms for particle formation and growth. Aerosol dynamics simulation reproduces the time evolution of the particle size distribution and suggests that a substantial fraction of the particles must be electrically charged during their growth process.

36 MATERIALS SCIENCE↗

DOE OSTI2018

Engineering the Kinetics of Directed Self-Assembly of Block Copolymers toward Fast and Defect-Free Assembly

Directed self-assembly (DSA) of block copolymers (BCPs) can achieve perfectly aligned structures at thermodynamic equilibrium, but the self-assembling morphology can become kinetically trapped in defective states. Understanding and optimizing the kinetic pathway toward domain alignment is crucial for enhancing process throughput and lowering defectivity to levels required for semiconductor manufacturing, but there is a dearth of experimental, three-dimensional studies of the kinetic pathways in DSA. Here, we combined arrested annealing and TEM tomography to probe the kinetics and structural evolution in the chemoepitaxy DSA of PS-b-PMMA with density multiplication. During the initial stages of annealing, BCP domains developed independently at first, with aligned structures at the template interface and randomly oriented domains at the top surface. As the grains coarsened, the assembly became cooperative throughout the film thickness, and a metastable stitch morphology was formed, representing a kinetic barrier. The stitch morphology had a three-dimensional structure consisting of both perpendicular and parallel lamellae. On the basis of the mechanistic information, we studied the effect of key design parameters on the kinetics and evolution of structures in DSA. Three types of structural evolutions were observed at different film thicknesses: (1) immediate alignment and fast assembly when thickness 1.64L(0). We found that the DSA kinetics can be significantly improved by avoiding the formation of the metastable stitch morphology. Increasing template topography also enhanced the kinetics by increasing the PMMA guiding surface area. A combination of 0.75L(0) BCP thickness and 0.50L(0) template topography achieved perfect alignment over 100 times faster than the baseline process. This research demonstrates that an improved understanding of the evolution of structures during DSA can significantly improve the DSA process.

Ren, Jiaxing↗

DOE OSTI2024

Tunable Collective Excitations in Epitaxial Perovskite Nickelates

The formation of plasmons through the collective excitation of charge density has generated intense discussions, offering insights to fundamental sciences and potential applications. While the underlying physical principles have been well-established, the effects of multibody interactions and orbital hybridization on plasmonic dynamics remain understudied. Here, in this work, we present the observation of conventional metallic and correlated plasmons in epitaxial La 1-x Sr x NiO 3 (LSNO) films with varying Sr doping concentrations (x = 0, 0.125, 0.25), unveiling their intriguing evolution. Unlike samples at other doping concentrations, the x = 0.125 intermediate doping sample does not exhibit the correlated plasmons despite showing high optical conductivity. Through experimental investigation using spectroscopic ellipsometry and X-ray absorption spectroscopy, that is further supported by theoretical calculations, the O2p-Ni3d orbital hybridization for x = 0.125 is found to be significantly enhanced, alongside a considerable weakening of its effective interaction comprising long-range Coulomb and variable interaction, U*. These factors account for the absence of correlated plasmons and the high optical conductivity observed in LSNO(0.125). Our findings highlight the significant impact of orbital hybridization on the electronic structures and the formation of quasiparticles in strongly correlated systems, opening new paths for plasmonic-based engineering research.

36 MATERIALS SCIENCE↗

DOE OSTI2014

Magnetic rotation (MR) band crossing in N=78 odd-Z nuclei: Tilted axis cranking (TAC) calculations to explore the role of nucleons

Magnetic Rotation (MR) band crossing is studied systematically in N=78 isotones (La, Pr, Pm and Eu) using Tilted Axis Cranking (TAC) model. The observables such as I(¯h) vs ¯hω, excitation energy E(MeV) vs spin I(¯h), and the B(M1)/B(E2) vs I(¯h) were considered to pinpoint MR crossing in these nuclei. The results of tilted axis cranking were compared with these experimental observables. The B(M1) and B(E2) values were also reported and used to understand the crossing behaviour of these MR bands. The systematic evolution of this phenomenon in N=78 odd-Z istotones leads to understand the role of nucleons in MR band crossing.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2016

Intra-pulse transition between ion acceleration mechanisms in intense laser-foil interactions

Multiple ion acceleration mechanisms can occur when an ultrathin foil is irradiated with an intense laser pulse, with the dominant mechanism changing over the course of the interaction. Measurement of the spatial-intensity distribution of the beam of energetic protons is used to investigate the transition from radiation pressure acceleration to transparency-driven processes. It is shown numerically that radiation pressure drives an increased expansion of the target ions within the spatial extent of the laser focal spot, which induces a radial deflection of relatively low energy sheath-accelerated protons to form an annular distribution. Through variation of the target foil thickness, the opening angle of the ring is shown to be correlated to the point in time transparency occurs during the interaction and is maximized when it occurs at the peak of the laser intensity profile. Corresponding experimental measurements of the ring size variation with target thickness exhibit the same trends and provide insight into the intra-pulse laser-plasma evolution.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2016

Dynamic measurements and simulations of airborne picolitre-droplet coalescence in holographic optical tweezers

We report studies of the coalescence of pairs of picolitre aerosol droplets manipulated with holographic optical tweezers, probing the shape relaxation dynamics following coalescence by simultaneously monitoring the intensity of elastic backscattered light (EBL) from the trapping laser beam (time resolution on the order of 100 ns) while recording high frame rate camera images (time resolution <10 μs). The goals of this work are to: resolve the dynamics of droplet coalescence in holographic optical traps; assign the origin of key features in the time-dependent EBL intensity; and validate the use of the EBL alone to precisely determine droplet surface tension and viscosity. For low viscosity droplets, two sequential processes are evident: binary coalescence first results from the overlap of the optical traps on the time scale of microseconds followed by the recapture of the composite droplet in an optical trap on the time scale of milliseconds. As droplet viscosity increases, the relaxation in droplet shape eventually occurs on the same time scale as recapture, resulting in a convoluted evolution of the EBL intensity that inhibits quantitative determination of the relaxation time scale. Droplet coalescence was simulated using a computational framework to validate both experimental approaches. The results indicate that time-dependent monitoring of droplet shape from the EBL intensity allows for robust determination of properties such as surface tension and viscosity. Finally, the potential of high frame rate imaging to examine the coalescence of dissimilar viscosity droplets is discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Thermally driven phase transition of halide perovskites revealed by big data-powered in situ electron microscopy

Halide perovskites are promising light-absorbing materials for high-efficiency solar cells, while the crystalline phase of halide perovskites may influence the device’s efficiency and stability. In this work, we investigated the thermally driven phase transition of perovskite (CsPbIxBr3—x), which was confirmed by electron diffraction and high-resolution transmission electron microscopy results. CsPbIxBr3—x transitioned from δ phase to α phase when heated, and the γ phase was obtained when the sample was cooled down. The γ phase was stable as long as it was isolated from humidity and air. A template matching-based data analysis method enabled visualization of the thermally driven phase evolution of perovskite during heating. Here, we also proposed a possible atomic movement in the process of phase transition based on our in situ heating experimental data. The results presented here may improve our understanding of the thermally driven phase transition of perovskite as well as provide a protocol for big-data analysis of in situ experiments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Tracking dissociation pathways of nitrobenzene via mega-electron-volt ultrafast electron diffraction

As the simplest nitroaromatic compound, nitrobenzene is an interesting model system to explore the rich photochemistry of nitroaromatic compounds. Previous investigations of nitrobenzene's photochemical dynamics have probed structural and electronic properties. These investigations paint, at times, a convoluted and sometimes contradictory description of the photochemical landscape. Here, we investigate the ultrafast dynamics of nitrobenzene triggered by photoexcitation at 267 nm for the first time using a structural probe with femtosecond time resolution. Our probe complements previous measurements of nitrobenzene's electronic structure evolution and aids in determining the photochemical dynamics with less ambiguity. We employ megaelectronvolt ultrafast electron diffraction to follow nitrobenzene's structural evolution within the first 5 ps after photoexcitation. We observe ground state recovery within 160 ± 60 fs through nonadiabatic dynamics. Based on comparisons of the experimental signal with molecular dynamics simulations, we exclude a significant population of the triplet manifold. Furthermore, we do not observe fragmentation of nitrobenzene within the investigated time window, which indicates that previously observed photofragmentation reactions take place in the vibrationally 'hot' ground state on timescales considerably beyond 5 ps.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2021

Validation of non-negative matrix factorization for rapid assessment of large sets of atomic pair distribution function data

The use of the non-negative matrix factorization (NMF) technique is validated for automatically extracting physically relevant components from atomic pair distribution function (PDF) data from time-series data such as in situ experiments. The use of two matrix-factorization techniques, principal component analysis and NMF, on PDF data is compared in the context of a chemical synthesis reaction taking place in a synchrotron beam, applying the approach to synthetic data where the correct composition is known and on measured PDFs from previously published experimental data. The NMF approach yields mathematical components that are very close to the PDFs of the chemical components of the system and a time evolution of the weights that closely follows the ground truth. Lastly, it is discussed how this would appear in a streaming context if the analysis were being carried out at the beamline as the experiment progressed.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Designing Remote Monitoring for Smart Manufacturing Facilities: Hazard Identification and Classification

This study investigates the process of hazard identification in complex manufacturing environments during the design phase, emphasizing the significance of the design process in developing designs that effectively mitigate hazards in contexts with numerous variables, such as a variety of machines, sensors, actuators, and agents. Through a mixed-methods approach, the objective of this work is to understand how the evolution of design outcomes across various stages might influence a designer’s ability to recognize both standard and novel hazards. To achieve this understanding, an experimental design task was conducted with six designers from a national lab specializing in manufacturing technologies. This approach combined qualitative and quantitative data analysis from a one-hour virtual session with participants. Findings suggest that the complexity of identifying hazards in a high-dimensional design space is challenging within a limited time frame and that the identification of hazards is significantly influenced by the stage of the design task and the initial design decisions, indicating the need for extended time and strategic initial planning in the design process to enhance hazard identification.

Ballestas, Caseysimone↗

DOE OSTI2013

Review of passive corrosion studies of carbon steel in concrete in the context of disposal of HLW and spent fuel in Belgium

The Supercontainer (SC) design is the preferred option for the final disposal of high level nuclear waste and spent fuel in Belgium. The SC consists of a carbon steel overpack surrounded by a very thick concrete buffer, contained within a stainless steel envelope. In this highly alkaline environment of the annulus and under normal conditions (without the ingress of aggressive species), the carbon steel overpack will be protected by a passive oxide film, which is believed to result in very low and almost negligible uniform corrosion rates. This paper discusses the modeling efforts simulating the evolution of various parameters that can potentially influence the corrosion processes (temperature, pH, saturation degree and concentration of aggressive species). The outcome of the Belgian experimental program to study the passive uniform corrosion of carbon steel in concrete is also addressed. Long-term uniform corrosion rates are determined using different independent techniques (hydrogen gas measurements by means of manometric gas cells or pressure transducers, long-term passive current density measurements). (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2024

Catabolic pathway acquisition by rhizosphere bacteria readily enables growth with a root exudate component but does not affect root colonization

Horizontal gene transfer (HGT) is a fundamental evolutionary process that plays a key role in bacterial evolution. The likelihood of a successful transfer event is expected to depend on the precise balance of costs and benefits resulting from pathway acquisition. Most experimental analyses of HGT have focused on phenotypes that have large fitness benefits under appropriate selective conditions, such as antibiotic resistance. However, many examples of HGT involve phenotypes that are predicted to provide smaller benefits, such as the ability to catabolize additional carbon sources. We have experimentally simulated the consequences of one such HGT event in the laboratory, studying the effects of transferring a pathway for catabolism of the plant-derived aromatic compound salicyl alcohol between rhizosphere isolates from the Pseudomonas genus. We find that pathway acquisition enables rapid catabolism of salicyl alcohol with only minor disruptions to the existing metabolic and regulatory networks of the new host. However, this new catabolic potential does not confer a measurable fitness advantage during competitive growth in the rhizosphere. We conclude that the phenotype of salicyl alcohol catabolism is readily transferable but is selectively neutral under environmentally relevant conditions. We propose that this condition is common and that HGT of many pathways will be self-limiting because the selective benefits are small.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2017

A thermal conductivity model for U-Si compounds

U 3 Si 2 is a candidate for accident tolerant nuclear fuel being developed as an alternative to UO 2 in commercial light water reactors (LWRs). One of its main benefits compared to UO 2 is higher thermal conductivity that increases with temperature. This increase is contrary to UO 2 , for which the thermal conductivity decreases with temperature. The reason for the difference is the electronic origin of thermal conductivity in U 3 Si 2 , as compared to the phonon mechanism responsible for thermal transport in UO 2 . The phonon thermal conductivity in UO 2 is unusually low for a fluorite oxide due to the strong interaction with the spins in the paramagnetic phase. The thermal conductivity of U 3 Si 2 as well as other U-Si compounds has been measured experimentally [1-4]. However, for fuel performance simulations it is also critical to model the degradation of the thermal conductivity due to damage and microstructure evolution caused by the reactor environment (irradiation and high temperature). For UO 2 this reduction is substantial and it has been the topic of extensive NEAMS research resulting in several publications [5, 6]. There are no data or models for the evolution of the U 3 Si 2 thermal conductivity under irradiation. We know that the intrinsic thermal conductivities of UO 2 (semi-conductor) and U 3 Si 2 (metal) are very different, and we do not necessarily expect the dependence on damage to be the same either, which could present another advantage for the silicide fuel. In this report we summarize the first step in developing a model for the thermal conductivity of U-Si compounds with the goal of capturing the effect of damage in U 3 Si 2 . Next year, we will focus on lattice damage. We will also attempt to assess the impact of fission gas bubbles.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2023

Visualizing Uranium Crystallization from Melt: Experiment-Informed Phase Field Modeling and Machine Learning

The focus of this project was to observe and simulate the solidification of uranium metal at the crystallographic level from its molten state. Melting experiments were conducted at two different scales to observe microstructural evolution using either a laboratory-scale induction furnace (hundreds of grams of metal) or a microscope heating stage (hundreds of milligrams of metal), respectively. Experimental parameters and characterization data were then used to inform a phase field model of gamma-U crystal growth as dendrites with or without secondary phase impurities in the form of uranium carbide particles. Finally, training datasets were generated by the phase field model as inputs to a neural network, developed with the aim of providing a faster, cheaper surrogate model for microstructural simulations within a given parameter space. Progress is reported herein for each of these task areas. Ultimately, 1) an optical microscope heating stage capability has been stood-up for uranium metal solidification studies, 2) a phase field model was advanced to simulate multiple uranium grains growing in the presence of carbide impurity particles and 3) a neural network was constructed and optimized to predict the microstructure features of individually growing uranium crystals.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Development of Mechanistic Fission Gas Release and Swelling Models for UN Fuels in BISON

This report describes the work in NEAMS (Nuclear Energy Advanced Modeling and Simulation) to develop a mechanistic fission gas model for uranium nitride fuels in BISON. The existing Sifgrs (Simple integrated fission gas release and swelling) model tracks the average properties of two bubble populations in the bulk and at the grain boundaries. It was recognized that dislocations play a crucial role in the fission gas swelling of UN, and an irradiation-induced dislocation density model was needed, as well as a model describing how fission gas interacts with dislocations creating a third population of bubbles along dislocations. A mechanistic model that tracks dislocation bubbles was implemented in Sifgrs. This model was used to simulate fission gas swelling and release in UN. Lower-length-scale calculations and experimental observations from carbide fuel were leveraged to help populate the model with essential parameters. As a placeholder, an empirical function was formulated for the evolution of the dislocation network. Because of the difference in evolution of this network at different temperatures, the dislocation bubbles are able to capture behavior that the bulk intragranular bubbles cannot. It was found that the bulk bubbles dominate microscopic swelling at low temperatures, and the dislocation bubbles dominate at higher temperatures. Based on this model, the transition between the two bubble types is the main factor behind the breakaway swelling phenomenon in UN. In order to test the model, a couple of assessments were run. For the lower temperature JOYO pins, the model produces reasonable fission gas release and swelling values. For the higher temperature SP1 pin, the model dramatically underestimates the fission gas release. This issue is attributed to the gas being trapped inside dislocation bubbles, unable to escape to grain boundaries to cause fission gas release, and could be remedied by a mechanistic dislocation model that allows the dislocation density to decrease at very high temperatures. A preliminary mechanistic dislocation model was developed supported by first-principle calculations. These calculations provided valuable insight into how interstitial defects cluster in UN in the {110} orientation, and may eventually form dislocation loops, leading to the conclusion that dislocation loops may nucleate from these clusters. An estimate of the dislocation line energy in UN was obtained and will be improved in future work. The free-energy cluster dynamics code Centipede was used to track interstitial and vacancy absorption at dislocation loops and calculate their growth. In addition, improvements to Centipede were made including new convergence criteria for transient simulations and sink driving force updates.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2022

Influence of sequential stimulation practices on geochemical alteration of shale

Water-based hydraulic fracturing fluids (HFFs) can chemically interact with formation shale, resulting in altered porosity and permeability of the host rock. Experimental investigations of spatial and temporal shale-HFF interactions are helpful in interpreting chemical compositions of the injectate, as well as predicting alteration of hydraulic properties in the reservoir due to mineral dissolution and precipitation. Most bench-top experiments designed to study shale-HFF chemical interactions, either using batch reactors or flow-through setups, are carried out assuming that the acid spearhead has already become mixed with neutral HFFs. During operations, however, HFFs are typically injected according to a sequenced pumping schedule, starting with a concentrated acid spearhead, followed by multiple additions of near-neutral pH HFFs containing chemical amendments and proppant. In this study, we use geochemical modeling to consider whether this pre-mixed experimental protocol provides results directly comparable to a sequential discrete fluid-shale interaction protocol. Our results show that for the batch system, the transient evolution in major ion concentrations is faster with the sequential procedure. After 2 h of reaction time, the two protocols converge to the same aqueous concentrations. In a flow-through geometry, the pre-mixed model predicts extensive chemical alteration close to the injection point but negligible alteration downstream. In contrast, the sequential model predicts mineral reactions over hundreds of meters along the flow path. The extent of shale alteration in the sequential model at a given location depends on shale mineralogy and where the acid spearhead resides during the shut-in period. The predictive model developed in this study can help experimentalists to design bench-top tests and operators to better translate the results of laboratory experiments into practical applications.

Li, Qingyun↗