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DOE OSTI2024

Feedback on the Electric Emergency Incident and Disturbance Report, OE-417

The US Department of Energy (DOE) Office of Electricity (OE) mandates requirements for reporting electric emergencies and disruptions in the United States. Specific electric power industry organizations (such as balancing authorities, reliability coordinators, some generating entities, and electric utilities) report this information through the OE-417 Electric Emergency Incident and Disturbance Report via Form OE-417. Entities are required to submit Form OE-417 when at least one of the qualifying 26 criteria is met pursuant to Section 13(b) of the Federal Energy Administration Act of 1974 (Public Law 93-275). Entities are required to report, within 6 hours of the incident, loss of electric service to 50,000 customers or more for 1 hour or longer. The deadline for submitting Form OE-417 depends on the nature of the incident. An updated Form OE-417 Schedule 1 and all of Schedule 2 are both due within 72 hours of the incident to provide complete disruption information. Additionally, a Final Report must be filed within 72 hours of the incident, unless an interim update has been provided. If the incident meets specific criteria, the form must be filed within one hour, six hours, or by the later of 24 hours after the recognition of the incident or by the end of the next business day.1 The ability of DOE to respond quickly to energy emergencies that could affect the nation’s infrastructure and help alleviate or prevent further disruptions depends on the industry’s prompt and complete submission of information. This report summarizes current issues with Form OE-417 and the reporting process and presents recommendations for improvements.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2025

Energy-Efficient Selective Removal of Metal Ions from Mining Influenced Waters (MIW) Using H-Bonded Organic-Inorganic Framework (HOIFS) (CRADA Final Report)

The work developed a hydrogen-bonded organic–inorganic framework (HOIF), specifically zinc imidazole salicylaldoxime supramolecule (ZIOS), for selective Cu removal and recovery from acidic mining-impacted waters (AMD), with emphasis on scalable synthesis, membrane integration, durability in real AMD (RAMD), mechanistic understanding, and recovery/regeneration pathways. This research breaks new ground in selective resource recovery from AMD waters – no other sorbents can operate reliably in this pH range. This project is unique in what it has delivered and is of general use to the public for projects relating to critical materials recovery.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Benched: Upgrading and Updating the Los Alamos Benchmark Suite for the 21st Century [Slides]

The presentation begins by stating that most organizations make choices to handle specific things when preparing input files for validation, such as which elemental abundance data to use, how to decompose specific elements, and setting calculation precision. It also discusses the consequences, which include differing calculation results between different organizations for the same case, even when using the same code. This is illustrated by the intercomparison exercise and input files that are prepared by one organization and are not necessarily correct for another. The presentation explains that the Los Alamos Benchmark Suite is a centralized repository of high-quality benchmark models currently under development at LANL. The objectives of the new repository are to remain up to date with the latest ICSBEP revision, to have a formal review and revision process, to (eventually) be an open-source repository, and to provide new tools for improved input and output file generation and review.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2023

Design and fabrication of TiO 2 -based dye sensitized solar cells using plant-derived organic dyes

The utilization of solar energy, an abundant and renewable resource, shows great promise. Various technologies have been employed to capture this vast energy potential. In this study, the effectiveness of natural dye-sensitized solar cells (DSSCs) was explored through experimental and computational methods. Organic dyes derived from specific plant species were examined, with a solvent mixture of ethanol, methanol, and tetrahydrofuran used for extraction. A UV–vis spectrophotometer was utilized to measure the sensitizers’ optical characteristics. The study employed density functional theory (DFT), implemented in Gaussian 09 W software, to perform computational calculations. The B3LYP method and a basis set of 6-31G++(d,p) were chosen for optimizing the geometries and energetics of dye molecules. The DFT results indicated that the dye molecules had a bandgap in the range of 2.16–2.38 eV. The photochemical performance of all four fabricated DSSC-based devices was evaluated to be between 0.33% and 1.04%, and the Euryops pectinatus sensitizer demonstrated the highest efficiency of 1.04% among the studied sensitizers.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Microevolution in the pansecondary metabolome of Aspergillus flavus and its potential macroevolutionary implications for filamentous fungi

Significance Secondary metabolites (SMs) produced by fungi mediate ecological interactions, define fungal niches, and are of profound pharmacological importance to humans. Most work on SMs has focused on a small number of individuals from each species, not fully reflecting the importance of intraspecific diversity. We demonstrate that even in one of the best-studied model fungi, the carcinogen-producing Aspergillus flavus , more than 25% of SM-producing biosynthetic gene clusters (BGCs) are novel and/or show population-specific variants. These results support the finding that the organization of BGC diversity into population-specific patterns may sometimes result from ecologically important interactions and may inform evolutionary and etiological inferences of SM capacities within a species. Importantly, our work also presents a vision of sources of potential pharmaceuticals.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2023

Design of a custom vapor transport co-deposition system for scalable production of perovskite solar cells

Vacuum-deposited perovskites provide a more direct path to manufacturing large area solar cells because of ready compatibility with multilayered architectures and historic use in the electronics industry. However, vacuum compatible co-deposition of organic-inorganic perovskites remains difficult due to issues of precisely controlling the organic precursor flux. Here, we demonstrate a manufacturing prototype specifically designed for co-depositing organic-inorganic perovskites and evaluate it with respect to the influence of process parameters on film growth. Through depositing and characterizing methylammonium lead iodide (MAPbI3) perovskite films, we highlight the necessary design requirements while measuring the influence of film growth parameters on deposition rate and perovskite phases.

14 SOLAR ENERGY↗

DOE OSTI2023

Mapping the Complete Reaction Energy Landscape of a Metal–Organic Framework Phase Transformation

Crystalline materials undergo valuable phase transformations, and the energetic processes that underlie these transformations can be fully characterized through a combination of thermodynamic and kinetic studies. Here, we report the first complete reaction energy landscape of metal–organic framework (MOF) interpenetration, specifically in the phase transformation of NU-1200 to its doubly interpenetrated counterpart, STA-26. We characterized the thermodynamics of this phase transformation by pairing experiments with density functional theory (DFT) calculations. This analysis revealed that factors such as the increase in crystal density likely drive Zr- and Hf-NU-1200 to STA-26 interpenetration, while other chemical interactions such as steric repulsions prevent Th-NU-1200 from interpenetrating. Using time-resolved in situ X-ray diffraction, we monitored phase transformation reaction profiles and extracted quantitative kinetic information using the Avrami-Erofe’ev model. As a result, we obtained activation energies for the Zr- and Hf-NU-1200 transformations to Zr- and Hf-STA-26, respectively, revealing slower phase change kinetics for MOFs with stronger bonds. Finally, we paired the kinetic data with experimental observations to classify the mechanistic model of this phase transformation as partial dissolution. Here, we anticipate that this thermodynamic, kinetic, and mechanistic understanding will broadly inform further studies on the energetics of crystallization.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

DOE OSTI2020

Iron mineral dissolution releases iron and associated organic carbon during permafrost thaw

It has been shown that reactive soil minerals, specifically iron(III) (oxyhydr)oxides, can trap organic carbon in soils overlying intact permafrost, and may limit carbon mobilization and degradation as it is observed in other environments. However, the use of iron(III)-bearing minerals as terminal electron acceptors in permafrost environments, and thus their stability and capacity to prevent carbon mobilization during permafrost thaw, is poorly understood. We have followed the dynamic interactions between iron and carbon using a space-for-time approach across a thaw gradient in Abisko (Sweden), where wetlands are expanding rapidly due to permafrost thaw. We show through bulk (selective extractions, EXAFS) and nanoscale analysis (correlative SEM and nanoSIMS) that organic carbon is bound to reactive Fe primarily in the transition between organic and mineral horizons in palsa underlain by intact permafrost (41.8 ±10.8 mg carbon per g soil, 9.9 to 14.8% of total soil organic carbon). During permafrost thaw, water-logging and O 2 limitation lead to reducing conditions and an increase in abundance of Fe(III)-reducing bacteria which favor mineral dissolution and drive mobilization of both iron and carbon along the thaw gradient. By providing a terminal electron acceptor, this rusty carbon sink is effectively destroyed along the thaw gradient and cannot prevent carbon release with thaw.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Pore Structures in Detritusphere of Soils Under Switchgrass and Restored Prairie Vegetation Community

Root detritusphere, that is, the soil in the vicinity of decomposing root residues, plays an important role in soil microbial activity and C sequestration. Pore structure (size distributions and connectivity of soil pores) in the detritusphere serves as a major driver for these processes and, in turn, is influenced by the physical characteristics of both soil and roots. This study compared pore structure characteristics in the root detritusphere of soils of contrasting texture and mineralogy subjected to > 6 years of contrasting vegetation: monoculture switchgrass and polyculture prairie systems. Soil samples were collected from five experimental sites in the US Midwest representing three soil types. Soil texture and mineralogy were measured using a hydrometer and x-ray powder diffraction, respectively. The intact cores were scanned with x-ray computed micro-tomography to identify visible soil pores, biopores, and particulate organic matter (POM). We specifically focused on pore structure within the detritusphere around the POM of root origin. Results showed that the detritusphere of coarser textured soils, characterized by high sand and quartz contents, had lower porosity in the vicinity of POM compared with finer textured soils. POM vicinities in finer textured soils had high proportions of large (> 300 μm diameter) pores, and their pores were better connected than in the coarser soils. Lower porosity in the outer (> 1 mm) parts of the detritusphere of switchgrass than of prairie suggested soil compaction by roots, with the effect especially pronounced in the coarser soils. Here, the results demonstrated that soil texture and mineralogy played a major, while vegetation played a more modest, role in defining the pore structure in the root detritusphere.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Factors controlling pore network development of thermally mature Early Palaeozoic mudstones from the Baltic Basin (N Poland)

Understanding the formation of pore space, especially in low porosity shales (as source rocks and as unconventional resources), is critical to the oil and gas industry, since pores control the space available for hydrocarbon and participate in hydrocarbon transport. We examined 87 Ordovician and Silurian mudstone samples collected from four wells located in the Pomeranian part of the Baltic Basin (northern Poland), one of the primary Polish targets for hydrocarbon exploration. These samples represent the Pelplin, the Paslek, the Jantar, the Prabuty, and the Sasino Formations, which still requires more detailed porosity studies. Our study aimed to identify factors controlling porosity development, by applying bulk techniques (organic petrology and TOC analyses, quantitative mineralogy, and porosimetry) as well as nano- to microscale techniques (thin section petrography, electron microscopy). The studied samples are mainly argillaceous mudstones. The results of porosimetry measurements, combined with image analysis, indicate that the pores of all studied rocks are dominated by micropores (pores < 2 nm in diameter), mesopores (2-50 nm in diameter) and small macropores. The SEM images showed three main pore types: a) voids related to clay mineral aggregates, b) pores inside organic matter particles, and c) pores between other mineral grains. In the Jantar and Sasino mudstones, the organic matter content and its thermal maturity control porosity. The occurrence of solid bitumen in the rocks from these formations reduces samples’ mesoporosity because of the pore-clogging effect. In contrast, in the Paslek and Prabuty Formations, there is low organic matter content and specific surface area and the volume of mesopores increase with clay minerals content. In the Pelplin mudstones, there are no prevailing factors controlling porosity. As a result, we suggest that a combination of SEM image analysis and dual liquid porosity (DLP) measurements is a powerful method to assess porosity available for petroleum flow in mudstones.

03 NATURAL GAS↗

DOE OSTI2025

Physicochemical and Molecular Insights into the Boundary Layer and Free Troposphere Aerosol Interactions over the Southern Great Plains

Ambient aerosols’ vertical profiles are critical for evaluating the role of aerosols in atmospheric chemistry and radiative transfer, but limited data on these profiles hinders our ability to fully assess their impact on the Earth's radiative balance. Here, in this study, we investigated the size-, time-, and altitude resolved composition of individual particles and bulk molecular composition of particle samples collected by an uncrewed aerial system–ArcticShark over the Southern Great Plains. Single particle microanalysis shows that, the free tropospheric (FT) samples are dominated (56-66%) by carbonaceous sulfate particles, while boundary layer (BL) samples are dominated (57-74%) by carbonaceous particles. Back trajectory simulations suggest that FT particles are likely influenced by long-range transport and have undergone aqueous-phase processing. Conversely, in-situ size distribution data shows evidence of particle growth in the upper BL and just below the FT. This observation may indicate vertical transport of particles from an elevated aerosol layer in the FT, possibly linked to a new particle formation event. This observation is further supported by high resolution molecular composition data, which reveals particle volatility increasing with increasing size, which aligns with the growth event. This study aids in fundamental understanding of the compositional and molecular specificity of vertically resolved organic aerosols to provide insights into particle size evolution for future atmospheric models.

ArcticShark↗

DOE OSTI2021

Structural basis of inhibition of a transporter from Staphylococcus aureus, NorC, through a single-domain camelid antibody

Transporters play vital roles in acquiring antimicrobial resistance among pathogenic bacteria. In this study, we report the X-ray structure of NorC, a 14-transmembrane major facilitator superfamily member that is implicated in fluoroquinolone resistance in drug-resistant Staphylococcus aureus strains, at a resolution of 3.6 Å. The NorC structure was determined in complex with a single-domain camelid antibody that interacts at the extracellular face of the transporter and stabilizes it in an outward-open conformation. The complementarity determining regions of the antibody enter and block solvent access to the interior of the vestibule, thereby inhibiting alternating-access. NorC specifically interacts with an organic cation, tetraphenylphosphonium, although it does not demonstrate an ability to transport it. The interaction is compromised in the presence of NorC-antibody complex, consequently establishing a strategy to detect and block NorC and related transporters through the use of single-domain camelid antibodies.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2024

Surface-active antibiotic production as a multifunctional adaptation for postfire microorganisms

Abstract Wildfires affect soils in multiple ways, leading to numerous challenges for colonizing microorganisms. Although it is thought that fire-adapted microorganisms lie at the forefront of postfire ecosystem recovery, the specific strategies that these organisms use to thrive in burned soils remain largely unknown. Through bioactivity screening of bacterial isolates from burned soils, we discovered that several Paraburkholderia spp. isolates produced a set of unusual rhamnolipid surfactants with a natural methyl ester modification. These rhamnolipid methyl esters (RLMEs) exhibited enhanced antimicrobial activity against other postfire microbial isolates, including pyrophilous Pyronema fungi and Amycolatopsis bacteria, compared to the typical rhamnolipids made by organisms such as Pseudomonas spp. RLMEs also showed enhanced surfactant properties and facilitated bacterial motility on agar surfaces. In vitro assays further demonstrated that RLMEs improved aqueous solubilization of polycyclic aromatic hydrocarbons, which are potential carbon sources found in char. Identification of the rhamnolipid biosynthesis genes in the postfire isolate, Paraburkholderia kirstenboschensis str. F3, led to the discovery of rhlM, whose gene product is responsible for the unique methylation of rhamnolipid substrates. RhlM is the first characterized bacterial representative of a large class of integral membrane methyltransferases that are widespread in bacteria. These results indicate multiple roles for RLMEs in the postfire lifestyle of Paraburkholderia isolates, including enhanced dispersal, solubilization of potential nutrients, and inhibition of competitors. Our findings shed new light on the chemical adaptations that bacteria employ to navigate, grow, and outcompete other soil community members in postfire environments.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2020

Natural abundance nitrate isotopes from Rifle and the East River Watershed, Colorado

This data package provides data on the natural abundance isotopes of nitrate from various sources, including porewater, stream, and precipitation. The overall purpose of this data package is to complement additional data streams for nitrogen cycling metrics (e.g., riverine inorganic and organic nitrogen measurements) with specific data gleaned from the interpretation of terrestrial and riverine isotope measurements and collectively understand on how nitrogen is cycled around this system. The Rifle and East River are part of the Watershed Function Scientific Focus Area (WFSFA) located in the Upper Colorado River Basin, United States. Collection locations include: Pumphouse (multiple sampling dates), River (upstream/ downstream meander C), Shallow soil lysimeters (hillslope, toeslope, floodplain), Hillslope-floodplain borehole wells (i.e., Pumphouse Lower Montane (PLM) wells), and Potassium chloride(KCL)-extracted soil samples. Copper Creek sampling includes 8x river sample points and two tributaries sampled on Sept. Oct. 2017, July 2018. East River below the Rocky Mountain Biological Laboratory sampling includes 1 access point sampled on July, Sept. Oct. 2017. Rifle floodplain sampling includes well TT03 across multiple collection times over 2014. Data is provided in 5 individual files by location in csv format, or all compiled in Excel format.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

Library of Advanced Materials for Engineering (LAM) 4.56

Accurate and efficient constitutive modeling remains a cornerstone issue for solid mechanics analysis. Over the years, the LAME advanced material model library has grown to address this challenge by implementing models capable of describing material systems spanning soft polymers to stiff ceramics including both isotropic and anisotropic responses. Inelastic behaviors including (visco)plasticity, damage, and fracture have all incorporated for use in various analyses. This multitude of options and flexibility, however, comes at the cost of many capabilities, features, and responses and the ensuing complexity in the resulting implementation. Therefore, to enhance confidence and enable the utilization of the LAME library in application, this effort seeks to document and verify the various models in the LAME library. Specifically, the broader strategy, organization, and interface of the library itself is first presented. The physical theory, numerical implementation, and user guide for a large set of models is then discussed. Importantly, a number of verification tests are performed with each model to not only have confidence in the model itself but also highlight some important response characteristics and features that may be of interest to end-users. Finally, in looking ahead to the future, approaches to add material models to this library and further expand the capabilities are presented.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Library of Advanced Materials for Engineering (LAMÉ) 4.58

Accurate and efficient constitutive modeling remains a cornerstone issue for solid mechanics analysis. Over the years, the LAMÉ advanced material model library has grown to address this challenge by implementing models capable of describing material systems spanning soft polymers to stiff ceramics including both isotropic and anisotropic responses. Inelastic behaviors including (visco)plasticity, damage, and fracture have all incorporated for use in various analyses. This multitude of options and flexibility, however, comes at the cost of many capabilities, features, and responses and the ensuing complexity in the resulting implementation. Therefore, to enhance confidence and enable the utilization of the LAMÉ library in application, this effort seeks to document and verify the various models in the LAMÉ library. Specifically, the broader strategy, organization, and interface of the library itself is first presented. The physical theory, numerical implementation, and user guide for a large set of models is then discussed. Importantly, a number of verification tests are performed with each model to not only have confidence in the model itself but also highlight some important response characteristics and features that may be of interest to end-users. Finally, in looking ahead to the future, approaches to add material models to this library and further expand the capabilities are presented.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Library of Advanced Materials for Engineering (LAMÉ) 5.0

36 MATERIALS SCIENCE↗

DOE OSTI2021

Library of Advanced Materials for Engineering (LAMÉ) 5.2

36 MATERIALS SCIENCE↗