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At least 1,621 records · Page 90

Reactive flash sintering: MgO and α-Al 2 O 3 transform and sinter into single-phase polycrystals of MgAl 2 O 4

We show that flash experiments with three phase mixed-powders of yttria-stabilized zirconia (8YSZ), MgO, and α-Al 2 O 3 not only produce polycrystals of high density, but also the transformation of magnesia and alumina into single-phase spinel. The presence of zirconia facilitates the onset of the flash. The sintering experiments in the laboratory were extended to live experiments at the National Synchrotron Light Source II at Brookhaven National Laboratory in order to measure the time-dependent evolution of single-phase spinel. The phase transformation occurred in <3 seconds during Stage II. Later, during Stage III the cubic zirconia transformed partly into the monoclinic phase, which reverted back to the cubic phase when the flash was extinguished by turning off the current to the specimen. The results underpin a recent report on the synthesis of single-phase bismuth ferrite from constituent oxides in reactive flash experiments, raising the specter of flash as a method for synthesis as well as sintering of complex oxide ceramics. The role of zirconia in catalyzing the flash in the present study is discussed.

36 MATERIALS SCIENCE↗

WE-AB-202-11: Radiobiological Modeling of Tumor Response During Radiotherapy Based On Pre-Treatment Dynamic PET Imaging Data

Purpose: To evaluate the ability of a multiscale radiobiological model of tumor response to predict mid-treatment hypoxia images, based on pretreatment imaging of perfusion and hypoxia with [18-F]FMISO dynamic PET and glucose metabolism with [18-F]FDG PET. Methods: A mechanistic tumor control probability (TCP) radiobiological model describing the interplay between tumor cell proliferation and hypoxia (Jeong et al., PMB 2013) was extended to account for intra-tumor nutrient heterogeneity, dynamic cell migration due to nutrient gradients, and stromal cells. This extended model was tested on 10 head and neck cancer patients treated with chemoradiotherapy, randomly drawn from a larger MSKCC protocol involving baseline and mid-therapy dynamic PET scans. For each voxel, initial fractions of proliferative and hypoxic tumor cells were obtained by finding an approximate solution to a system of linear equations relating cell fractions to voxel-level FDG uptake, perfusion (FMISO K{sub 1}) and hypoxia (FMISO k{sub 3}). The TCP model then predicted their evolution over time up until the mid treatment scan. Finally, the linear model was reapplied to predict each lesion’s median hypoxia level (k{sub 3}[med,sim]) which in turn was compared to the FMISO k{sub 3}[med] measured at mid-therapy. Results: The average k3[med] of the tumors in pre-treatment scans was 0.0035 min{sup −1}, with an inter-tumor standard deviation of σ[pre]=0.0034 min{sup −1}. The initial simulated k{sub 3}[med,sim] of each tumor agreed with the corresponding measurements within 0.1σ[pre]. In 7 out of 10 lesions, the mid-treatment k{sub 3}[med,sim] prediction agreed with the data within 0.3σ[pre]. The remaining cases corresponded to the most extreme relative changes in k{sub 3}[med]. Conclusion: This work presents a method to personalize the prediction of a TCP model using pre-treatment kinetic imaging data, and validates the modeling of radiotherapy response by predicting changes in median hypoxia values during treatment. Variations from predicted response may be a useful biomarker, which should be further explored. Partially supported by NIH grant #1 R01 CA157770-01A1 and a grant from Varian Corporation.

60 APPLIED LIFE SCIENCES↗

A prototype of an electric-discharge gas flow oxygen−iodine laser: I. Modeling of the processes of singlet oxygen generation in a transverse cryogenic slab RF discharge

The existing kinetic model describing self-sustained and electroionization discharges in mixtures enriched with singlet oxygen has been modified to calculate the characteristics of a flow RF discharge in molecular oxygen and its mixtures with helium. The simulations were performed in the gas plug-flow approximation, i.e., the evolution of the plasma components during their motion along the channel was represented as their evolution in time. The calculations were carried out for the O{sub 2}: He = 1: 0, 1: 1, 1: 2, and 1: 3 mixtures at an oxygen partial pressure of 7.5 Torr. It is shown that, under these conditions, volumetric gas heating in a discharge in pure molecular oxygen prevails over gas cooling via heat conduction even at an electrode temperature as low as ~100 K. When molecular oxygen is diluted with helium, the behavior of the gas temperature changes substantially: heat removal begins to prevail over volumetric gas heating, and the gas temperature at the outlet of the discharge zone drops to ~220–230 K at room gas temperature at the inlet, which is very important in the context of achieving the generation threshold in an electric-discharge oxygen−iodine laser based on a slab cryogenic RF discharge.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Spatiotemporal sampling of near-petahertz vortex fields

Measuring the field of visible light with high spatial resolution has been challenging, as many established methods only detect a focus-averaged signal. Here, we introduce a near-field method for optical field sampling that overcomes that limitation by employing the localization of the enhanced near-field of a nanometric needle tip. A probe field perturbs the photoemission from the tip, which is induced by a pump pulse, generating a field-dependent current modulation that can easily be captured with our electronic detection scheme. The approach provides reliable characterization of near-petahertz fields. We show that not only the spiral wavefront of visible femtosecond light pulses carrying orbital angular momentum (OAM) can be resolved but also the field evolution with time in the focal plane. Additionally, our method is polarization sensitive, which makes it applicable to vectorial field reconstruction.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Using Hygrothermal Modeling to Resolve Practical Low-Slope Roofing Issues

Within building envelope science, the use of tools to model performance of the building envelope has evolved, and designers and scientists today have a myriad of tools available. Hygrothermal modeling is one such tool and, when used correctly, offers designers and forensic investigators important information about the movement of moisture within the building envelope. This traditional use of hygrothermal modeling is maturing as models are validated with field experience, creating a confidence in the modeling tools and their predictive capabilities. Based on this confidence, application of hygrothermal modeling to a more practical application is an evolution whose time has arrived. With changes in materials and methods, the performance of roofing systems can often times no longer be based on experience alone. Roofing contractors have been confounded by the unexplained and unplanned-for presence of moisture in roofing systems. Although hygrothermal modeling can be used to explain where the moisture came from, we propose that it should be used to prevent its occurrence. Unfortunately, more than 70 % of the roofing market is in reroofing, and oftentimes, a designer is not engaged in the roofing system design. Without the expertise of a designer and given that hygrothermal modeling is not well understood by the roofing industry, its adoption as a tool that can prevent problems has not been widely seen. This paper presents an extensive summary of hygrothermal modeling performed for roofing systems and then shows how the modeling can be used to create simple resources for roofing contractors to reduce the potential for moisture condensation at critical locations within a roofing system. The systems modeled have shown a propensity for moisture accumulation, and the use of hygrothermal modeling to eliminate these problems is a practical application of a building science tool that can greatly improve the durability of roofing systems.

Desjarlais, Andre Omer↗

Use of carbon electrodes to reduce mobile ion concentration and improve reliability of metal halide perovskite photovoltaics

Ion migration is one of the prime reasons for the rapid degradation of metal halide perovskite solar cells (PSCs), and we report on a method for quantifying mobile ion concentration (No) using a transient dark current measurement. We perform both ex-situ and in-situ measurements on PSCs and study the evolution of No in films and devices under a range of temperatures. We also study the effect of device architecture, top electrode chemistry, and metal halide perovskite composition and dimensionality on No. Two-dimensional perovskites are shown to reduce the ion concentration along with inert C electrodes that do not react with halides by ~99% while also improving mechanical reliability by ~250%. We believe this work can provide design guidelines for the development of stable PSCs through the lens of minimizing mobile ions and their evolution over time under operational conditions.

14 SOLAR ENERGY↗

Building Magnets at Brookhaven National Laboratory - An Account

The development of superconducting wire and cable in the late 20th century enabled high field magnets and thus much higher beam collision energies in accelerators. These higher collision energies have allowed experiments to probe further into the structure of matter at the most fundamental, subatomic level. The behavior of the early universe, where these high energies prevailed, and its evolution over time are what these experiments seek to investigate. The subject has aroused the curiosity of not only scientists but of the public as well and has facilitated the support needed to build and operate such expensive machines and experiments. The path forward has not been easy, however. Success in most projects has been mixed with failure, progress with ineptitude. The building of high energy accelerators is mostly a story of capable people doing their best to develop new and unusual technology toward some defined goal, with success and failure in uneven measure along the way. It is also a story of administrative imperatives that have had unpredictable effects on a project’s success, depending mostly on the people in the administrative roles and the decisions that they have made.

43 PARTICLE ACCELERATORS↗

Investigation of the Use of Laser Shock Peening for Enhancing Fatigue and Stress Corrosion Cracking Resistance of Nuclear Energy Materials

The objective of this project, which includes close collaboration with scientists from INL and ANL, is to investigate and demonstrate the use of advanced mechanical surface treatments like laser shock peening (LSP) and ultrasonic nanocrystal surface modification (UNSM) and establish baseline parameters for enhancing the fatigue properties and SCC resistance of nuclear materials like nickel-based alloy 600 and 304 stainless steel. The research program includes the following key elements/tasks: 1) Procurement of Alloy 600 and 304 SS, heat treatment studies; 2) LSP and UNSM processing of base metal and welds/HAZ of alloys 600 and 304; (3) measurement and mapping of surface and sub-surface residual strains/stresses and microstructural changes as a function of process parameters using novel methods; (4) determination of thermal relaxation of residual stresses (macro and micro) and microstructure evolution with time at high temperatures typical of service conditions and modeling of the kinetics of relaxation; (5) evaluation of the effects of residual stress, near surface microstructure and temperature on SCC and fatigue resistance and associated microstructural mechanisms; and (6) studies of the effects of bulk and surface grain boundary engineering on improvements in the SCC resistance and associated microstructural and cracking mechanisms

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Formation of Aerosol Nanoparticles by Gas-Phase Hydrolysis Reaction of Uranium Hexafluoride

The aerosol physics of uranyl particle formation has been addressed in this research using advanced aerosol instrumentation and an aerosol dynamics model. Based on the research works, we conclude that the formation and growth of aerosol particles by gas-phase UF6 hydrolysis strongly depends on the availability of water molecules in our reactor conditions. The total number concentration of the UO 2 F 2 particulate material that could be produced in the hydrolysis reaction is also regulated primarily by the availability of water molecule concentration. The higher the water molecule concentration, the higher the number and the larger the size of UO 2 F 2 aerosol particles that could be produced in a reactor custom-built at ORNL. Although the aerosol reactor was enabling the study of particle formation kinetics, the instrumentation was still insufficient in characterizing the chemical composition of the produced particles as well as the time-dependent evolution of the particulate species. The temporal evolution could impact the eventual fate of the particles upon release to the environment (i.e., the physio-chemical transformation, transport, and removal). On uranyl particle formation kinetics, we found that the growth rates of aerosol particles appeared to approach a single number in the range of 0.05 ± 0.03 - 0.08 ± 0.04 nm/s, statistically, as the ω value becomes smaller than 1. The size of primary particles from the UF6 hydrolysis at water-deprived condition was estimated to be 3.6 ± 0.4 nm; the higher the availability of water molecules, the larger the primary particles. The ability to precisely control the availability of water molecules in the reaction could lead to the production of nearly monodispersed aerosol particles. In other words, the result suggests that one can precisely manipulate the size of UO 2 F 2 aerosol particles by controlling the water vapor availability and interaction of water molecules with U F6 in the reaction. This finding has significant implications in the engineering manufacturing of fuel powder materials and possibly to future development and deployment of an environmental sampling apparatus.

74 ATOMIC AND MOLECULAR PHYSICS↗

Imaging Electrons in Two Dimensional Materials (Final report)

Two-dimensional (2D) materials have extraordinary characteristics that offer promising new approaches for science and technology. Electrons in graphene can move ballistically through a sheet, even though it is only a single atom thick. And transition metal dichalcogenide materials can be cleaved into 2D flakes of all types – metals, semiconductors, insulators, magnetic materials, and superconductors. To benefit from these discoveries, the science needs to be understood to transform 2D materials into useful new devices and systems. The evolution in time of atomic scale graphene structures has been studied in time with a transmission electron microscope (TEM), and ballistic transport of electrons in graphene was been imaged using a cooled scanning probe microscope (SPM), as well as electron motion in MoS 2 . Graphene is only one atom thick but is extremely strong, creating the opportunity to fabricate atomic scale structures in the lateral direction. Using an atomic resolution TEM, a suspended sheet of graphene can be shaped by a Si impurity atom on its surface that acts like a chisel to open up apertures, one atom at a time. The electrons in the TEM provide both the chiseling energy and the ability to image the results. Electrons and holes in graphene form a new type of electronic system with conical conduction and valence bands that meet at the Dirac point, with no energy gap. For moderate densities, the carriers form a Fermi liquid with ballistic transport over micron-scale distances. Using a cooled SPM the cyclotron orbit of electrons in graphene has been imaged. In the magnetic focusing regime, electrons leaving a point contact circle around and leave from a second point contact when the cyclotron diameter is equal to the contact spacing. The paths of electrons are focused - they enter at different angles but converge again at the exiting contact. When the SPM tip knocks an electron out of its orbit, an imaging signal is created. The ballistic motion of carriers in graphene opens the way for ballistic devices that manipulate beams of electrons and holes. Our collaborator Gil-Ho Lee, in Philip Kim's group, created a collimating contact by placing zig-zag absorbers on either side of entering electrons. Our cooled SPM was used to image the electron beam and determine its 9-degree halfwidth. By changing the gate voltage, a collimated beam of holes was also created, opening the way for colliding beam experiments. Coherent beams of carriers are desirable for quantum information processing. Via Andreev reflection, superconducting contacts can covert Cooper pairs in a superconductor to an ingoing and outgoing electrons and holes. Using our cooled SPM, Andreev reflection was imaged from a superconducting contact on a graphene device. Magnetic focusing was used to create an incoming beam of electrons and an outgoing beam of holes, detected by a third point contact. The images show a clear transition from normal reflection above the superconducting transition temperature to Andreev reflection as the device is cooled. Transition metal dichalcogenides offer a wide array of materials that can be exfoliated into ultrathin 2D sheets. A cooled SPM can be used to detect quantum dots as well as to image electron flow. The tip charge capacitively couples to electrons on the dot, acting as a gate to tune the dot conductance. Coulomb blockade peaks appear as a bullseye pattern in an SPM image as the tip is raster scanned above the dot. This approach was used to detect quantum dots in a MoS 2 channel as the carrier density was reduced and electrons pooled in low energy points. Through our DOE supported research, cooled SPM imaging has proven to be a very useful tool to uncover the motion of electrons and holes in the new quantum materials graphene and MoS 2 .

36 MATERIALS SCIENCE↗

Dynamic Rupture Modeling of the M7.1, 2019 Ridgecrest, California, Earthquake

An important part of the simulation technique implemented in the strong motion prediction recipe developed in Japan, originally proposed by Irikura and Miyake (2011) is the earthquake rupture characterization that is based on established empirical scaling relationships between source parameters and seismic moment. These scaling relationships and rupture characterization are derived from recorded data and are tested by simulations. Recent analysis of results obtained with the Recipe for the 2016 M7.1 Kumamoto earthquake performed by several researchers, indicate that in order to reproduce near-fault long-period ground motions with permanent displacements, typical for earthquakes with surface rupturing, the recipe needs modifications. In particular, improvements are required in characterizing the rupture kinematics at shallow depths, above the seismogenic zone (Irikura et al., 2019). Modeling of rupture dynamics for recorded earthquakes, and numerical simulations for different rupture scenarios, provides physical constrains on slip evolution in time and space, which can be used in adjustments of empirical source scaling relationships for large crustal earthquakes. In this study we mainly focused on rupture dynamics modeling of the 2019 M7 Ridgecrest, California earthquake. The characterization of the kinematic rupture model derived from the dynamic rupture models of this earthquake can inform further refinements of rupture modeling proposed by the Recipe. Through different rupture scenarios we investigated potential relationships between characteristics of Long Period Ground Motion Generation Area (LMGA), used in the Recipe, and asperity depth and rupture initiation.

58 GEOSCIENCES↗

Deep Learning At Depth: Estimating subsurface parameters from geophysical monitoring data

Geophysical imaging techniques are a non-invasive way to image the subsurface and understand both subsurface solid (rock/soil) and fluid property distributions and their evolution in time. Inversions of the geophysical data, such as Electrical Resistance Tomography (ERT) data, are solved to estimate the subsurface property distributions, such as conductivity, and many inversion techniques smooth out sharp gradients in rock or fluid property distributions. Sharp gradients in subsurface properties tend to be present in situations with complex subsurface structures, which are common in many subsurface applications. We have successfully demonstrated that it is possible to inform, or constrain, inversions with neural networks trained on synthetic data with complex subsurface structures. Initial results suggest this process may be optimizable to yield property distributions that better represent the true property distributions than the same inversion process without the neural network constraint. Future work would optimize the neural network performance for this application and then apply the synthetic-data trained neural network to real data to understand the utility and performance of this technique for real data sets.

47 OTHER INSTRUMENTATION↗

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↗

Newberry SHR Demonstration Project – Bipartisan Infrastructure Law Enhanced Geothermal (EGS) Pilot Demonstration (Abstract)

This project will create an Engineered Geothermal System (EGS) comprising two or more wells drilled to a depth of 4.25 km into superhot rock (SHR) with a temperature of 425 °C at Newberry Volcano in Central Oregon. An EGS is a manufactured heat exchanger in which water is injected in a deep injection well, or injector, to extract heat from the hot rock at depth and steam is returned to the surface in a production well, or producer, to generate electricity. In this project, the SHR EGS will be made using new methods and technologies to stimulate and connect hydraulic and natural fractures to enable multiple flow pathways between wells, allowing for optimal heat mining from the reservoir rock. The new technologies are designed to operate at rock temperatures much higher than those encountered in traditional geothermal. Following EGS completion, water will be injected into the injector well and steam extracted from the producer well in a long-term connectivity flow test demonstrating SHR reservoir evolution with time and use. Success will be measured by demonstrating the efficacy of new technologies and by producing economic quantities of steam (>40 MWth).

15 GEOTHERMAL ENERGY↗

A Multiphysics Evaluation of Annular Uranium-Zirconium Metallic Fuels [Poster]

This study examines the performance of U-10Zr annular metallic fuel rodlets which were experimentally evaluated as part of the Advanced Fuels Campaign (AFC). The AFC mission is to develop novel fuel technologies and facilitate the implementation of those technologies by industry partners. A key objective is to improve steady-state and transient performance over current fuel types. The experiments of interest in this study included annular metallic U-Zr fuel rodlets within HT-9 cladding which were placed in SS-316 capsules and inserted in the Advanced Test Reactor (ATR). Certain mechanical and thermal conditions cannot be directly evaluated through experiments and fuel performance modeling is used to shed light on this evolution over time. In this study, BISON Multiphysics simulations are leveraged to investigate the state of the fuel system throughout and after the experimental conditions.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Fuel Performance Modeling Internship Final Presentation

This study examines the performance of U-Zr and U-Pd-Zr annular metallic fuel rodlets and details the current status of modeling efforts regarding U-Pu-Zr solid metallic fuel rodlets which were experimentally evaluated as part of the Advanced Fuels Campaign (AFC). The AFC mission is to develop novel fuel technologies and facilitate the implementation of those technologies by industry partners. A key objective is to improve steady-state and transient performance over current fuel types. The experiments of interest in this study included metallic fuel rodlets within HT-9 cladding which were placed in SS-316 capsules and inserted in the Advanced Test Reactor (ATR). Certain mechanical and thermal conditions cannot be directly evaluated through experiments and fuel performance modeling is used to shed light on this evolution over time. In this study, BISON Multiphysics simulations are leveraged to investigate the state of the fuel system throughout and after the experimental conditions.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

SIMULATIONS OF LATERAL TRANSPORT AND DROPOUT STRUCTURE OF ENERGETIC PARTICLES FROM IMPULSIVE SOLAR FLARES

We simulate trajectories of energetic particles from impulsive solar flares for 2D+slab models of magnetic turbulence in spherical geometry to study dropout features, i.e., sharp, repeated changes in the particle density. Among random-phase realizations of two-dimensional (2D) turbulence, a spherical harmonic expansion can generate homogeneous turbulence over a sphere, but a 2D fast Fourier transform (FFT) locally mapped onto the lateral coordinates in the region of interest is much faster computationally, and we show that the results are qualitatively similar. We then use the 2D FFT field as input to a 2D MHD simulation, which dynamically generates realistic features of turbulence such as coherent structures. The magnetic field lines and particles spread non-diffusively (ballistically) to a patchy distribution reaching up to 25° from the injection longitude and latitude at r ∼ 1 au. This dropout pattern in field line trajectories has sharper features in the case of the more realistic 2D MHD model, in better qualitative agreement with observations. The initial dropout pattern in particle trajectories is relatively insensitive to particle energy, though the energy affects the pattern’s evolution with time. We make predictions for future observations of solar particles near the Sun (e.g., at 0.25 au), for which we expect a sharp pulse of outgoing particles along the dropout pattern, followed by backscattering that first remains close to the dropout pattern and later exhibits cross-field transport to a distribution that is more diffusive, yet mostly contained within the dropout pattern found at greater distances.

79 ASTRONOMY AND ASTROPHYSICS↗

First M87 Event Horizon Telescope Results. VII. Polarization of the Ring

In 2017 April, the Event Horizon Telescope (EHT) observed the near-horizon region around the supermassive black hole at the core of the M87 galaxy. These 1.3 mm wavelength observations revealed a compact asymmetric ring-like source morphology. This structure originates from synchrotron emission produced by relativistic plasma located in the immediate vicinity of the black hole. Here we present the corresponding linear-polarimetric EHT images of the center of M87. We find that only a part of the ring is significantly polarized. The resolved fractional linear polarization has a maximum located in the southwest part of the ring, where it rises to the level of ~15%. The polarization position angles are arranged in a nearly azimuthal pattern. We perform quantitative measurements of relevant polarimetric properties of the compact emission and find evidence for the temporal evolution of the polarized source structure over one week of EHT observations. The details of the polarimetric data reduction and calibration methodology are provided. We carry out the data analysis using multiple independent imaging and modeling techniques, each of which is validated against a suite of synthetic data sets. The gross polarimetric structure and its apparent evolution with time are insensitive to the method used to reconstruct the image. These polarimetric images carry information about the structure of the magnetic fields responsible for the synchrotron emission. Their physical interpretation is discussed in an accompanying publication.

79 ASTRONOMY AND ASTROPHYSICS↗