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DOE OSTI2025

Geospatial analysis of freight accessibility and job attraction: The role of interstate ramps, airports, ports, and rail

The number of jobs within an industry is significantly influenced by geographical location, with transportation infrastructure playing a key role. While previous research has largely focused on how access to jobs affects employment, less attention has been given to how transportation infrastructure impacts business operations and job attraction. Here, this study addresses this gap by examining how the ease of transporting products to key transportation facilities affects job numbers in freight-intensive industries. Using job data from the Longitudinal Employment Household Dynamics dataset at the Census Tract level, we applied a non-parametric model to assess the impact of proximity to interstate ramps, rail intermodals, ports, and airports. Our analysis revealed that closer transportation infrastructure generally has a greater impact on employment. Specifically, interstate ramps are crucial for attracting jobs, particularly in rural areas, while airport proximity is essential for industries dealing with high-value, time-sensitive goods, as seen notably in Massachusetts. The importance of transportation facilities varies considerably across states and industries. The findings and method in this study can be used by transportation agencies for freight planning.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2024

A General Materials Data Science Framework for Quantitative 2D Analysis of Particle Growth from Image Sequences

Abstract Phase transformations are a challenging problem in materials science, which lead to changes in properties and may impact performance of material systems in various applications. We introduce a general framework for the analysis of particle growth kinetics by utilizing concepts from machine learning and graph theory. As a model system, we use image sequences of atomic force microscopy showing the crystallization of an amorphous fluoroelastomer film. To identify crystalline particles in an amorphous matrix and track the temporal evolution of the particle dispersion, we have developed quantitative methods of 2D analysis. 700 image sequences were analyzed using a neural network architecture, achieving 0.97 pixel-wise classification accuracy as a measure of the correctly classified pixels. The growth kinetics of isolated and impinged particles were tracked throughout time using these image sequences. The relationship between image sequences and spatiotemporal graph representations was explored to identify the proximity of crystallites from each other. The framework enables the analysis of all image sequences without the requirement of sampling for specific particles or timesteps for various materials systems.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Insights from application of a hierarchical spatio-temporal model to an intensive urban black carbon monitoring dataset

Existing regulatory pollutant monitoring networks rely on a small number of centrally located measurement sites that are purposefully sited away from major emission sources. While informative of general air quality trends regionally, these networks often do not fully capture the local variability of air pollution exposure within a community. Recent technological advancements have reduced the cost of sensors, allowing air quality monitoring campaigns with high spatial resolution. The 100×100 black carbon (BC) monitoring network deployed 100 low-cost BC sensors across the 15 km 2 West Oakland, CA community for 100 days in the summer of 2017, producing a nearly continuous site-specific time series of BC concentrations which we aggregated to one-hour averages. Leveraging this dataset, we employed a hierarchical spatio-temporal model to accurately predict local spatio-temporal concentration patterns throughout West Oakland, at locations without monitors (average cross-validated hourly temporal R 2 =0.60). Using our model, we identified spatially varying temporal pollution patterns associated with small-scale geographic features and proximity to local sources. In a sub-sampling analysis, here we demonstrated that fine scale predictions of nearly comparable accuracy can be obtained with our modeling approach by using ~30% of the 100×100 BC network supplemented by a shorter-term high-density campaign.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

Pressure–Temperature–Magnetic Field Phase Diagram of Multiferroic (NH 4 ) 2 FeCl 5 ·H 2 O

We combined synchrotron-based infrared absorbance and Raman scattering spectroscopies with diamond anvil cell techniques and a symmetry analysis to explore the properties of multiferroic (NH 4 ) 2 FeCl 5 ·H 2 O under extreme pressure–temperature conditions. Compression-induced splitting of the Fe–Cl stretching, Cl–Fe–Cl and Cl–Fe–O bending, and NH 4 + librational modes defines two structural phase transitions, and a group–subgroup analysis reveals space group sequences that vary depending upon proximity to the unexpectedly wide order–disorder transition. Here, we bring these findings together with prior high-field work to develop the pressure–temperature–magnetic field phase diagram uncovering competing polar, chiral, and magnetic phases in this system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Molecular Dynamics Investigation of Nanoscale Hydrophobicity of Polymer Surfaces: What Makes Water Wet?

The wettability of a polymer surface–related to its hydrophobicity or tendency to repel water–can be crucial for determining its utility, such as for a coating or a purification membrane. While wettability is commonly associated with the macroscopic measurement of a contact angle between surface, water, and air, the molecular physics that underlie these macroscopic observations are not fully known, and anticipating relative behavior of different polymers is challenging. To address this gap in molecular-level understanding, we use molecular dynamics simulations to investigate and contrast interactions of water with six chemically distinct polymers: polytetrafluoroethylene, polyethylene, polyvinyl chloride, poly(methyl methacrylate), Nylon 66, and polyvinyl alcohol. We show that several prospective quantitative metrics for hydrophobicity agree well with experimental contact angles. Moreover, the behavior of water in proximity to these polymer surfaces can be distinguished with analysis of interfacial water dynamics, extent of hydrogen bonding, and molecular orientation–even when macroscopic measures of hydrophobicity are similar. The predominant factor dictating wettability is found to be the extent of hydrogen bonding between polymer and water, but the precise manifestation of hydrogen bonding and its impact on surface-water structure varies. In the absence of hydrogen bonding, other molecular interactions and polymer mechanics control hydrophobic ordering. Furthermore, these results provide new insights into how polymer chemistry specifically impacts water-polymer interactions and translates to surface hydrophobicity. Such factors may facilitate the design or processing of polymer surfaces to achieve targeted wetting behavior, and presented analyses can be useful in studying the interfacial physics of other systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Search for Fast Magnetic Monopoles with NOvA Far Detector

The NOvA experiment at Fermilab consists of two functionally identical liquid scintillator detectors called near detector and far detector to study neutrino oscillations using GeV-scale neutrinos from the Fermilab NuMI beam. Due to its location close to the earth’s surface, surface area of over 4,000 $(m^{2})$, and little overburden, the NOvA far detector is sensitive to an extensive range of magnetic monopole masses and velocities. With the help of the far detector, we are looking for signals of relic monopoles in the cosmic rays flux that might have been produced in the early universe. We have developed the data-driven trigger(DDT), a robust trigger algorithm optimized for continuously searching the magnetic monopole-like patterns in the live data. Due to the surface proximity of the far detector, the major challenge for this analysis at the offline level is the rejection of cosmic ray background in the collected data. In this talk, I will present the status of the search for fast-moving magnetic monopoles using the data collected by the NOvA far detector.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2024

Contribution of Microorganisms with the Clade II Nitrous Oxide Reductase to Suppression of Surface Emissions of Nitrous Oxide

The sources and sinks of nitrous oxide, as control emissions to the atmosphere, are generally poorly constrained for most environmental systems. Initial depth-resolved analysis of nitrous oxide flux from observation wells and the proximal surface within a nitrate contaminated aquifer system revealed high subsurface production but little escape from the surface. Further, to better understand the environmental controls of production and emission at this site, we used a combination of isotopic, geochemical, and molecular analyses to show that chemodenitrification and bacterial denitrification are major sources of nitrous oxide in this subsurface, where low DO, low pH, and high nitrate are correlated with significant nitrous oxide production. Depth-resolved metagenomes showed that consumption of nitrous oxide near the surface was correlated with an enrichment of Clade II nitrous oxide reducers, consistent with a growing appreciation of their importance in controlling release of nitrous oxide to the atmosphere. Our work also provides evidence for the reduction of nitrous oxide at a pH of 4, well below the generally accepted limit of pH 5.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Characterization of dissipative regions of a N-doped superconducting radio-frequency cavity

We report radio-frequency measurements of quality factors and temperature mapping of a nitrogen doped Nb superconducting RF cavity. Cavity cutouts of hot and cold spots were studied with low temperature scanning tunneling microscopy and spectroscopy, X-ray photoelectron spectroscopy and secondary electron microscopy. Temperature mapping revealed a substantial reduction of the residual resistance upon cooling the cavity with a greater temperature gradient and hysteretic losses at the quench location, pointing to trapped vortices as the dominant source of residual surface resistance. Analysis of the tunneling spectra in the framework of a proximity effect theory shows that hot spots have a reduced pair potential and a wider distribution of the contact resistance between the Nb and the top Nb oxide. Alone, these degraded superconducting properties account for a much weaker excess dissipation as compared with the vortex contribution. Based on the correlation between the quasiparticle density of states and temperature mapping, we suggest that degraded superconducting properties may facilitate vortex nucleation or settling of trapped flux during cooling the cavity through the critical temperature.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2026

Intense cavitation-assisted electric discharge as a promising tool for water treatment

This study investigates interrelations between one-electrode Cavitation-Assisted Electric Discharge (CAED), two-electrode CAED, and recently discovered Intense CAED (I-CAED). The one-electrode CAED is a self-triggered nanosecond discharge with pulse energy in the micro-Joule range, which can be generated even by a DC voltage. I-CAED consists of a non-equilibrium part within a low-pressure cavitating region and a micro-spark traversing a liquid film. We hypothesize that CAED propagates from the high-voltage electrode as an ionization wave through bubbles of saturated vapor. Subsequently, the streamer-like discharges in the bubbles may form a continuous plasma channel. Inside the cavitating region, the plasma is strongly non-equilibrium, providing an ideal environment for generating chemically unstable species such as hydrogen peroxide (H 2 O 2 ). Plasma of I-CAED spark is characterized by high electron density and near-thermal equilibrium, emitting a continuous ultraviolet spectrum. The combination of these different discharge parts makes I-CAED in water a highly effective tool for the Advanced Oxidation Process, particularly in water disinfection. Experimentally demonstrated Electric Energy per Order value for disinfection of E. coli-contaminated water is as low as 0.135 ± 0.035 kWh/m 3 /order. Estimates show that the implementation of “dry electrodes” configuration reduces the erosion rate of the electrode material by at least one order of magnitude. Spectral analysis reveals that the continuum emission generated by I-CAED in proximity to metal electrodes deviates from the spectra of discharges spatially decoupled from the electrodes. We assume that this spectral divergence is attributable to blackbody-like emission originating from metallic nanoparticles form during the electrode's erosion process.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

HyperKube: A Kubernetes Based System for the Automation of Processing and Analysis of Hyperspectral Data Obtained from Multiple Hyperspectral Imaging Systems

Hyperspectral imagery is an emerging field of technology that has enormous potential for remote and proximal sensing in numerous areas of research. The plant phenotyping community is applying this technology to advance the throughput and accuracy of plant phenotypes based on airborne and lab-based hyperspectral imaging technology. Here we report an automated processing and analysis pipeline for four different hyperspectral imaging platforms, discuss the data issues involved, and present a strategy for computing and data architecture to handle hyperspectral data.

47 OTHER INSTRUMENTATION↗

DOE OSTI2021

New Geomechanical Computation Analysis Evaluating Behavior of the Fault nearby BC-4

BC-4 is an abandoned brining cavern situated in the middle of the site. Its presence poses a concern for several reasons: 1) the cavern was leached up into the caprock; 2) it is similar to BC-7, a brining cavern on the northwest corner of the dome that collapsed in 1954 and now is the home to Cavern Lake; 3) a similar collapse of BC-4 would have catastrophic consequences for the future operation of the site. There exists a previously mapped fault feature in the caprock and thought to extend into the salt dome than runs in close proximity to BC-4. There are uncertainties about the true extent of the fault, and no explicit analysis has been performed to predict the effects of the fault on BC-4 stability. Additional knowledge of the fault and its effects is becoming more crucial as an enhanced monitoring program is developed and installed.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

STAND Quickstart Guide

STAND is a flexible web application designed to identify and examine potentially feasible sites where advanced nuclear facilities might be welcomed by host communities. STAND allows the user to explore and provide insight on socioeconomic, proximity, and safety data, generate county reports, review regulatory data, and complete a comparative analysis across multiple sites by following several paths, either individually or sequentially based on the user’s needs and where they are in the deployment process. STAND is best used for the contiguous United States. STAND is not a substitute for the in-depth studies required to qualify a site for hosting a nuclear facility, nor is it a substitute for the necessary community engagement to build trust and seek consent. It can, however, be a valuable resource to aid in the siting process.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2023

STAND Quickstart Guide

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2025

Safety Hazards of Batteries and Hydrogen Storage Systems in Proximity

This report addresses the safety concerns and mitigations for battery failures and their impact on hydrogen storage systems. Through an analysis of failure modes, this report highlights the risks posed by thermal runaway and chemical emissions caused by batteries. Although rare, battery thermal failure events may prompt the opening of the relief valve on the hydrogen tank. Strategies such as battery management systems, thermal management systems, and multiple thermally activated pressure relief devices can mitigate these risks. Potential simulations and experiments to better quantify the unique risks posed by lithium-ion batteries near tanks are suggested. Improving safety standards will enable integration of batteries and hydrogen storage systems in various energy storage technologies.

08 HYDROGEN↗

DOE OSTI2020

Photoinitiated Transformation of Nanocrystal Superlattice Polymorphs Assembled at a Fluid Interface

Not provided.

Chemistry↗

DOE OSTI2024

Sandia Toolkit Manual (V.5.21.1)

This report provides documentation for the Sandia Toolkit (STK) modules. STK modules are intended to provide infrastructure that assists the development of computational engineering software such as finite-element analysis applications. STK includes modules for unstructured-mesh data structures, reading/writing mesh files, geometric proximity search, transfers, MPMD coupling support, and various other utilities. This document contains a chapter for each module, and each chapter contains overview descriptions and usage examples. Usage examples are primarily code listings which are generated from working test programs that are included in the STK code-base. A goal of this approach is to ensure that the usage examples will not fall out of date.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Sandia Toolkit Manual Version 5.15.6

This report provides documentation for the Sandia Toolkit (STK) modules. STK modules are intended to provide infrastructure that assists the development of computational engineering software such as finite-element analysis applications. STK includes modules for unstructured-mesh data structures, reading/writing mesh files, geometric proximity search, and various utilities. This document contains a chapter for each module, and each chapter contains overview descriptions and usage examples. Usage examples are primarily code listings which are generated from working test programs that are included in the STK code-base. A goal of this approach is to ensure that the usage examples will not fall out of date.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Techno-Economic Screening Analysis of CO2 Removal Through Enhanced Weathering

Terrestrial enhanced weathering has emerged as a technology of interest due to its simplicity, low energy requirement, and potentially low capital investment requirement. Due to the novelty of this technology, there is limited literature exploring the techno-economics of the process. This presentation reports on a screening techno-economic analysis that examines the impact of key factors that influence terrestrial enhanced weathering performance and cost. Two cases are considered for analysis, based on the material used: (1) Naturally occurring mined igneous rock (2) Industrial waste materials (like biomass ash or cement kiln dust) The analysis considers locating the terrestrial enhanced weathering system in the Midwestern United States, because of proximity to alkaline materials, availability of farmland, and appropriate ambient conditions for weathering. For the igneous rock case, the size of the system is based on the average amount of igneous rock available from a single mine—250,000 tonnes/year. For the industrial waste case, the size of the system is based on the amount of suitable waste material produced by an industrial hub—150,000 tonnes/year.

Leptinsky, Sarah↗