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DOE OSTI2022

PurpleAir Sensors as Effective Indicators of PM Exposure in Urban Areas

Particulate matter that is 2.5 microns or less in diameter (PM 2.5 ) is a biproduct of combustion reactions used for energy production. Populations that are exposed to consistently high levels of aerosolized PM 2.5 face serious health risks. This project compared low-cost PM 2.5 sensors with federally recognized methods to look for a cost-effective way to expand the air quality monitor network. Within metropolitan areas that face inconsistent spatial distribution of PM 2.5 , there may not be the necessary network density to indicate neighborhood-levels of PM 2.5 . This project aimed to examine the sensitivity of low-cost PM 2.5 sensor measurements on a neighborhood scale (< 4 km diameter) in an urban area to prevent citizens from being exposed to unsafe levels of PM 2.5 without their knowledge. Using publicly available sensor data from Livermore, CA and Bakersfield, CA, it was determined, based on the revealed patterns, that the analyzed low-cost sensors were able to display representative PM 2.5 levels for neighborhoodscale areas exposed to pollution from PM 2.5 sources.

63 RADIATION, THERMAL, AND OTHER ENVIRON. POLLUTAN↗

DOE OSTI2025

Gas-Cooled High-Temperature Pebble-Bed Reactor Reference Plant Model Updates

This work presents the latest improvements to, and investigations performed with, the pebble-bed high-temperature gas-cooled reactor (PB-HTGR) reference plant models for the United States Nuclear Regulatory Commission. These models serve as the foundation for the future development of detailed design evaluation models based on license applications. The reference plant models have been developed with the Comprehensive Reactor Analysis Bundle, or BlueCRAB, which is the code suite proposed for non-light-water reactor systems safety analysis. It incorporates various simulation tools developed by the Nuclear Energy Advanced Modeling and Simulation program, including the Griffin code for reactor physics, the Pronghorn and SAM codes for core thermal fluids, the BISON code for solid conduction and fuel performance, and the SAM code for system analysis. The primary objective of the work that was performed was to assess BlueCRAB’s level of readiness for modeling a PB-HTGR. To do so, we first developed numerical models in BlueCRAB that include the key physics for this technology to ensure an adequate level of fidelity for modeling PB-HTGR core performance and for performing multiphysics simulations for equilibrium core conditions and different accident scenarios. Then we simulated transient scenarios, including depressurized and pressurized loss of forced cooling accidents, over-cooling, and control rod withdrawal events with delayed and prompt supercritical reactivity insertions. The analysis in this report includes comparisons of the 2D thermal fluid porous media models in Pronghorn and SAM, and comparisons of coupled SAM/Griffin/SAM and coupled Pronghorn/Griffin for depressurized and pressurized loss of forced cooling, over-cooling, and control rod withdrawal events. In addition, we compare 3D, 2D, and 0D/PKE neutronic models for the two control rod withdrawal scenarios with coupled Pronghorn/Griffin. The comparisons show that the BlueCRAB models lead to physically intuitive solutions for the scenarios examined. The changes in the various scalar and vector fields, such as neutron flux, power, temperature, density, pressure, and velocity, are within the expected ranges, and their distributions can be explained by the system response of the transients and the geometric and material variations. Several comparisons suggest that the porous media models in Pronghorn and SAM can lead to similar solutions, even though they are based on different methodologies. This work further highlights the need for flexible tools with various levels of fidelity to cover the breadth and depth of needs that may arise in future technical evaluations of the PB-HTGR. We believe that the BlueCRAB capabilities will be a significant asset for confirmatory analyses in order to resolve important safety questions.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2025

Data for: Subsurface Interface Structure Controlling Local Electronic Properties of Epitaxial Graphene on SiC(0001)

Recently realized high-mobility semiconducting epitaxial graphene on silicon carbide, provided an important step towards integration of the graphene-based system into active components in post-silicon micro- and nano-electronics. However, the exact atomic-scale structure and the complex bonding configurations of the first epitaxial graphene carbon layer remain an open problem. Our recent report has shed new light on understanding this interface, where the external transverse electric field-dependent dynamic switching behavior of the Cbuffer-SiC bonds was observed. Here, using scanning tunneling microscopy and spectroscopy (STM and STS), we present the direct evidence of silicon (Si) vacancies at the interface and provide their distribution at the topmost reconstructed SiC(0001) layer. Experimental STM and density functional theory modeling data were used in the preparation of figures in a published article in the Journal of Physical Chemistry Letters. Files related to the figures and supplementary materials in the article are present in this dataset in .txt format.

Condensed matter imaging↗

DOE OSTI2025

Data for: Subsurface Interface Structure Controlling Local Electronic Properties of Epitaxial Graphene on SiC(0001)

Condensed matter imaging↗

DOE OSTI2023

Galaxy Clustering in the Mira-Titan Universe. I. Emulators for the Redshift Space Galaxy Correlation Function and Galaxy–Galaxy Lensing

Abstract We construct accurate emulators for the projected and redshift space galaxy correlation functions and excess surface density as measured by galaxy–galaxy lensing, based on halo occupation distribution modeling. Using the complete Mira-Titan suite of 111 N -body simulations, our emulators vary over eight cosmological parameters and include the effects of neutrino mass and dynamical dark energy. We demonstrate that our emulators are sufficiently accurate for the analysis of the Baryon Oscillation Spectroscopic Survey DR12 CMASS galaxy sample over the range 0.5 ≤ r ≤ 50 h −1 Mpc. Furthermore, we show that our emulators are capable of recovering unbiased cosmological constraints from realistic mock catalogs over the same range. Our mock catalog tests show the efficacy of combining small-scale galaxy–galaxy lensing with redshift space clustering and that we can constrain the growth rate and σ 8 to 7% and 4.5%, respectively, for a CMASS-like sample using only the measurements covered by our emulator. With the inclusion of a cosmic microwave background prior on H 0 , this reduces to a 2% measurement of the growth rate.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

A Study of a Surrogate Nuclear Thermal Propulsion Fuel Element

We report a surrogate fuel, Zirconium Carbide/Titanium Nitride has been prepared using a simple method to obtain a more uniform distribution of titanium nitride in the zirconium carbide matrix. Powders were sintered using Spark Plasma Sintering at 1750oC and 1850oC using a modified sintering profile. This resulted in a fairly uniform distribution of titanium nitride in the zirconium carbide matrix with a density of 95% of theoretical at 1850oC. Scanning electron microscopy, indentation hardness and x-ray diffraction results are given.

36 MATERIALS SCIENCE↗

DOE OSTI2021

First-Principles Simulations of CuCl in High-Temperature Water Vapor

Experimental data suggest that the solubility of copper in high-temperature water vapor is controlled by the formation of hydrated clusters of the form CuCl(H 2 O) n , where the average number of water molecules in the cluster generally increases with increasing density [Migdisov, A. A.; et al. Geochim. Cosmochim. Acta2014, 129, 33–53]. However, the precise nature of these clusters is difficult to probe experimentally. Moreover, there are some discrepancies between experimental estimates of average cluster size and prior simulation work [Mei, Y. Geofluids2018, 2018, 4279124]. Here, we have performed first-principles Monte Carlo (MC) and molecular dynamics (MD) simulations to explore these clusters in finer detail. We find that molecular dynamics is not the most appropriate technique for studying aggregation in vapor phases, even at relatively high temperatures. Specifically, our MD simulations exhibit substantial problems in adequately sampling the equilibrium cluster size distribution. In contrast, MC simulations with specialized cluster moves are able to accurately sample the phase space of hydrogen-bonding vapors. At all densities, we find a stable, slightly distorted linear H 2 O–Cu–Cl structure, which is in agreement with the earlier simulations, surrounded by a variable number of water molecules. The surrounding water molecules do not form a well-defined second solvation shell but rather a loose network of hydrogen-bonded water with molecular CuCl on the outside edge of the water cluster. We also find a broad distribution of hydration numbers, especially at higher densities. In contrast to previous simulation work but in agreement with experimental data, we find that the average hydration number substantially increases with increasing density. Moreover, the value of the hydration number depends on the choice of cluster definition.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Microstructural investigation of PBX 9501: Comparing wet slurry and resonant acoustic mixing techniques

The microstructure of a high explosive (HE) material directly influences the reactive behavior under a variety of insults. Furthermore, the preparation method of polymer-bonded explosives (PBX), as well as the constituent material particle size distribution and consolidation parameters, will dominate the microstructural features that are observed. Here, we compare batches of PBX 9501 prepared by the typical wet slurry process and those prepared by resonant acoustic mixing. The “prills” produced by the wet slurry process leads to an inherently different microstructure than the coated powder produced by resonant acoustic mixing. Additionally, we observed that the conditions required to consolidate (press) the material to the nominal PBX 9501 density varied depending on the preparation technique, which also dictates the observed binder distribution. Furthermore, X-ray microcomputed tomography and ultra-small-angle X-ray scattering analyses revealed distinct differences in the void structure and distribution.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2021

Scaling-up up-flow microbial electrolysis cells with a compact electrode configuration for continuous hydrogen production

Maintaining high current densities is a key challenge in scaling-up microbial electrolysis cell (MEC) reactors. In this study, a novel 10 L MEC reactor with a total electrode surface area > 1 m 2 was designed and evaluated to maximize the current density and H 2 recovery. Performances of the reactor suggest that the longitudinal structure with parallel vertical orientation of the electrodes encouraged high fluid mixing and the sheet metal electrode frames provided distributed electrical connection. Results also demonstrated that the electrode pairs located next to reactor walls decreased current density, as did separating the electrodes with separators. High volumetric H 2 production rate of 5.9 L/L/d was achieved at a volumetric current density of 970 A/m 3 (34 A/m 2 ). Furthermore, the observed current densities of the large reactor were accurately predicted based on the internal resistance analysis of small scale MECs (0.15 L), demonstrating the scalability of the single chamber MEC design.

08 HYDROGEN↗

DOE OSTI2021

All-Atom Molecular Dynamics Simulations of the Temperature Response of Densely Grafted Polyelectrolyte Brushes

Water acts a “good” solvent for most polyelectrolyte (PE) systems due to its high dielectric strength. Theoretical and experimental studies have highlighted some remarkably unconventional properties of strongly water-swollen PE brushes such as a reduction in brush height with increase in temperature. However, an understanding of the atomistic-scale response of the grafted PE chains as well as the local arrangement and organization of the brush-supported counterions and water molecules to changes in temperature is missing. Here, we conduct an all-atom molecular dynamics (MD) study to probe the influence of temperature on the “microstructure” of densely grafted, fully ionized polyacrylic acid (PAA) brushes. The atomistic insights obtained from our study shed light on prior experimental observations and elucidate the key role played by changes in hydrogen bonding network in dictating the hydrophilicity of the brushes. In addition to the temperature-mediated reduction in height of the PE brush layer, we study the influence of temperature on several properties of the brush-supported water molecules such as the number distribution and kinetics of water-water and water-PE hydrogen bonds (HBs), mass density, orientational tetrahedral order parameter, and the activation energy associated with the self-diffusion of water. The effect of temperature on the properties of the brush-trapped counterions is also quantified via changes in their solvation structure, counterion-water radial distribution function (RDF), and the translational mobility. Our findings unravel several hitherto unknown phenomena such as the enhanced propensity for attaining PE brush-induced “water-in-salt”-like scenarios at elevated temperatures, and an increase in the activation energy for the self-diffusion of water with increase in the degree of PE brush-induced nanoconfinement (from ‘bulk water’ to ‘sparsely grafted PE brushes’ to ‘densely grafted PE brushes’). Further, we anticipate that this work will be helpful in improving our predictive capabilities of the temperature response of water-swollen PE brushes, which would be instrumental for better design of several PE brush systems used in a multitude of applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

In-field critical current and pinning mechanisms at 4.2 K of Zr-added REBCO coated conductors

The critical current and pinning mechanisms at 4.2 K have been studied over a magnetic field range of 0–14 T for Zr-added (0, 5 and 15 mol.%) REBa 2 Cu 3 O 7-x (REBCO and RE = rare earth) coated conductors fabricated by advanced metal organic chemical vapor deposition (A-MOCVD). It is found that the (Ba + Zr)/Cu content in Zr-added (5 and 15 mol.%) REBCO affects the critical current at 77 K, 0 T as well as density, continuity and shape of BaZrO 3 (BZO) self-assembled nanocolumns and RE 2 O 3 in-plane precipitates that significantly enhance the pinning force density Fp(H) as well as isotropic pinning landscape at 4.2 K. In addition to bell-shape dependence of critical current density, J c , at 4.2 K with (Ba + Zr)/Cu content we observed an unusual Fp(H) behavior correlated to particular type of pinning centers, morphology and distribution that have been revealed by TEM microstructure analysis. By fitting the Dew–Hughes equation of the pinning force density Fp(H) at 4.2 K we extract the scaling behaviors of the Fp(H) associated with the competition of pinning mechanisms driven by vertically-aligned BZO nanorods and in-plane RE 2 O 3 pinning defects. This result sheds light on approaches towards interactive control of strong and isotropic pinning centers in Zr-added REBa 2 Cu 3 O 7-x (REBCO and RE = rare earth) coated conductors, and especially understanding the correlation between microstructural characteristics and vortex pinning mechanisms at 4.2 K in high magnetic fields.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

Excluded-volume model for quarkyonic matter. II. Three-flavor shell-like distribution of baryons in phase space

We extend the excluded-volume model of isospin symmetric two-flavor dense quarkyonic matter [Phys. Rev. C 101, 035201 (2020)] including strange particles and address its implications for neutron stars. The effective sizes of baryons are defined from the diverging hard-core potentials in the short interdistance regime. Around the hard-core density, the repulsive core between baryons at short distances leads to a saturation in the number density of baryons and generates perturbative quarks from the lower phase space, which leads to the shell-like distribution of baryons by the Pauli exclusion principle. The strange-quark Fermi sea always appears at high densities but the Λ hyperon shell only appears when the effective size of the Λ hyperon is smaller than the effective size of nucleons. We find that the pressure of strange quarkyonic matter can be large enough to support neutron stars with two times solar mass and can have a large sound speed, $c^2_s ≃ 0.7$. Finally, the fraction of the baryon number carried by perturbative quarks is about 30% at the inner core of most massive neutron stars.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2022

π phase shift across stripes in a charge density wave system

Many strongly correlated materials are characterized by deeply intertwined charge and spin order. Besides their high superconducting transition temperatures, one of the central features of these complex patterns in cuprates is a phase shift which occurs across lines of decreased hole density. That is, when doped away from their antiferromagnetic phase, the additional charge is not distributed uniformly, but rather in “stripes.” The sublattices preferentially occupied by up and down spin are reversed across these stripes, a phenomenon referred to as a “π phase shift.” Many of the spin-charge patterns, including the π phase shift, are reproduced by density matrix renormalization group and quantum Monte Carlo calculations of simplified tight binding (repulsive Hubbard) models. In this paper we demonstrate that this sublattice reversal is generic by considering the corresponding phenomenon in the attractive Hubbard Hamiltonian, where a charge density wave phase forms at half filling. Here, we introduce charge stripes via an appropriate local chemical potential; measurements of charge correlation across the resulting lines of lowered density reveal a clear π phase.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2021

An efficient method to estimate the probability density of seismic Green's functions

We present a computationally efficient method to approximate the probability distribution of seismic Green's functions given the uncertainty of an Earth model. The method is based on the Karhunen-Loève (KL) theorem and an approximation of the Green's function (or seismogram) covariance. Using Monte Carlo (MC) simulations as a control case, we demonstrate that our KL-based method can accurately reproduce a probability distribution of seismograms that results from an uncertain Earth model for a MC-derived seismogram covariance. We then describe a method to estimate the covariance of the seismograms resulting from those Earth models that is not based on MC simulations. We use the estimated Green's function covariance in conjunction with our KL-based method to produce a Green's function probability distribution, and compare that distribution to a Green's function probability distribution produced using a MC finite difference method. We find that the Green's function probability distribution approximated using our KL-based method generally mimics that produced using the MC simulations, especially for direct-arriving body waves. However the accuracy of the KL-based method generally decreases for later times in the simulated Green's function distribution.

58 GEOSCIENCES↗

DOE OSTI2025

Expected occurrence of wildlife in US Atlantic offshore wind areas

Offshore wind energy has entered a pivotal phase of development for the U.S. Atlantic Outer Continental Shelf (OCS), a region that supports critical habitats, migratory corridors and flyways for many marine species. Assessing where and when marine wildlife occurs is a crucial first step in developing a risk assessment framework to evaluate potential risks and impacts of offshore wind development. In this study, we perform this initial assessment by evaluating the expected occurrence of marine mammal, seabird and sea turtle taxa in areas of interest to identify patterns and potential areas of concern. Specifically, this work depicts the expected monthly density of 84 marine species and taxa within each of the 29 active wind energy lease areas plus a 10 km buffer to account for nearby activity. We then compare these densities to subregional thresholds, evaluated as the 90th percentile of the subregion’s monthly density, to provide comparisons across the shelf region. This analysis synthesizes the most recent spatial distribution models of 31 marine mammal taxa (26 species and 5 guilds), 49 seabird species and 4 sea turtle species to provide a unified evaluation of the major marine wildlife in the region. Out of the 84 species and taxa analyzed, 56 exhibit levels of expected density in wind energy areas that exceed the corresponding 90th percentile subregional threshold at some point throughout the year. These results represent an initial assessment in the broader Occurrence, Exposure, Response, and Consequence (OERC) framework, originally developed by the U.S. Navy for marine species risk assessments. These results offer valuable guidance to marine spatial planners, management agencies and offshore wind developers on the expected locations and timing of interaction risk to wildlife species in or near wind energy areas across the region.

17 WIND ENERGY↗

DOE OSTI2024

Impact of Pressure Distribution and Magnitude on the Performance of Lithium Metal Anodes

Li metal anodes are a critical battery technology due to their ability to substantially increase the energy density of Li-based batteries. It is well known that pressure greatly impacts the performance of a Li-metal anode. However, precisely how the pressure value and distribution of pressure affect performance is unclear. Furthermore, the solid-electrolyte interphase composition that forms under varying pressure distributions remains a key parameter for practical lithium metal anodes. In this work, different pressure distributions were employed by using differently shaped and oriented mechanical springs in the coin cells, resulting in varying contact points. Pressure-sensitive films were used to spatially map the pressure and correlate it to the performance. It was found that higher average pressure does not necessarily have a positive effect on performance. When high pressure is paired with poor pressure uniformity, the performance is in fact worse likely due to the current focusing effect, rendering unsatisfied cycling stability. This work points to the importance of controlling the relationship between average pressure and pressure uniformity.

25 ENERGY STORAGE↗

DOE OSTI2024

Investigation of hot-spots due to trapped flux in niobium superconducting radiofrequency cavities

One of the significant sources of residual losses in superconducting radio-frequency cavities is magnetic flux trapped during the cool-down due to the incomplete Messier effect. If the trapped vortices are non-uniformly distributed on the cavity surface, the temperature mapping revealed the “hotspots” at the location of high density of pinned vortices. Here, we performed a rf test on 1.3 GHz single cell cavity with the combination of the temperature mapping system. The temperature mapping reveled the development of the hot spots with the increase in rf field inside the cavity. When magnetic field is trapped locally on the surface of cavity, the hot-spots strength increase rapidly, showing the direct correlation of vortex induced hot spot and corresponding rf loss.

Accelerator Physics↗

DOE OSTI2020

Size effect on the growth and pulverization behavior of Si nanodomains in SiO anode

Silicon monoxide (SiO) as a promising silicon-based anode electrode of lithium-ion batteries (LIBs) has been the subject of many recent investigations. However, the complex microstructural features of SiO hinder attempts to link the microstructure changes in SiO with its electrochemical performances upon electrochemical cycling. This study employs X-ray pair distribution function (PDF), with a high-resolution transmission electron microscope (HRTEM), to investigate the microstructure of Si nanodomains in SiO and its structural evolution over the electrochemical cycling process. The experiment results reveal the size evolution of Si nanodomains in SiO during the electrochemical cycling and find it highly dependent on the initial Si domain size in SiO. If the initial Si domain size is too large, the average size of Si nanodomains would increase at first and then decrease after a certain number of cycles, which indicates the pulverization of Si domains after the electrochemical-driven growth of Si nanodomains reaches a critical point. Furthermore, these results suggest that an optimal initial Si nanodomain size of 4-6 nm for SiO anode materials is essential to retard the growth and subsequent pulverization process of Si nanodomains and thus to improve the cyclability of SiO during long-term cycling.

25 ENERGY STORAGE↗