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Data, scripts, and figures associated with a manuscript studying impact of climate and topography on post-fire vegetation recovery.

This data package is associated with the publication “Impact of Topography and Climate on Post-fire Vegetation Recovery Across Different Burn Severity and Land Cover Types through Machine Learning” submitted to Remote Sensing of Environment (Zahura et al. 2023). In this research, a machine learning algorithm, random forest (RF), was utilized to examine the impact of climate and topography on post-fire vegetation recovery. We used enhanced vegetation index (EVI) to examine varying burn severity and land cover types. The data package includes the input files for RF model training, outputs from model predictions and analysis, and python scripts to run the model, analyze the results to understand model performance and interpretability, and plot manuscript figures. This data package contains three folders (Data, Scripts, and Figures), a file-level metadata (FLMD) csv, and a data dictionary (dd) csv. Please see Postfire_recovery_flmd.csv for a list of all files contained in this data package and descriptions for each. The data dictionary (Postfire_recovery_dd.csv) describes the csv column headers. The “Data” folder provides all the inputs and outputs to train the RF model, evaluate performance, and interpret predictions. The “Scripts” folder contains python scripts and jupyter notebooks for model training and result analysis. The “Figures” folder includes the figures used in the manuscript in “.png” and “.jpg” format.

54 ENVIRONMENTAL SCIENCES↗

FTICR-MS, Sensor, and Environmental Data from 5 Streams Impacted by the 2020 Holiday Farm Fire Associated with: "Spatiotemporal controls on the delivery of dissolved organic matter to streams following a wildfire"

This data package is associated with the publication "Spatiotemporal Controls on the Delivery of Dissolved Organic Matter to Streams Following a Wildfire" submitted to Geophysical Research Letters (Roebuck et al., 2022). The study aims to understand storm induced transport of pyrogenic materials to streams impacted by varying degrees of burn severity. Time series samples (24 samples in 1-hour intervals) were collected at 5 sites within the McKenzie River Watershed (Oregon, USA) whose catchment were each completely engulfed by the 2020 Holiday Farm Fire. The samples were collected in November 2020 during the first major storm pulse following the conclusion of the wildfire. Samples were characterized for dissolved organic carbon, total dissolved nitrogen, and by ultra-high resolution mass spectrometry. In situ turbidity data also collected.This data package contains 4 primary folders that include the following: 1) Metadata, 2) EnvData (Environmental Data), 3) SensorData, and 4) FTICR_SupportingData. The package contains a single file-level metadata (flmd) file. Each primary folder also contains individual data dictionaries (dd) to define and provide descriptors of column/row headers and data flags. The FTICR_SupportingData, folder 4, contains raw, unprocessed FTICR-MS Data files in addition to a csv containing processed FTICR-MS data. This package contains the following file types: csv, xml, pdf.

54 ENVIRONMENTAL SCIENCES↗

Decision-Making Framework to Evaluate Opportunities for Recovery of Rare Earth Elements and Critical Minerals in Produced Water Networks

Oil and gas development activities require a significant amount of water. Given the environmental impacts associated with high consumption and subsequent disposal of this water, there is a need for strategies to support effective reuse of, treatment of, and/or resource recovery from this produced water. These streams can contain appreciable concentrations of rare earth elements (REE) and critical minerals (CM) (e.g., Lithium), which are critical for many important applications in electronics, technology, manufacturing, energy, and medicine [1]. Along with REE/CM present in produced water, other waste streams such as fly ash from coal-fired power plants and acid mine discharge present other potential sources for recovery of REE/CM [2-4]. And with increases in demand for REE/CM, the need for recovery from wastewater streams is becoming even more important. There is a need to develop effective decision-making tools to evaluate the economic and environmental potential for REE/CM recovery from produced water networks while supporting the needs of drilling and hydraulic fracturing activities. In this work, we present our progress in developing a decision-making framework to efficiently design and operate produced water networks for REE/CM recovery. Our approach considers REE/CM recovery from produced water streams alongside other potential wastewater sources. The models consider the location and capacity of storage and decentralized treatment processes as well as the design and operation of pipeline and transportation networks to connect different sources and effectively schedule inventories, reuse, and recovery opportunities. We focus on the evaluation of opportunities for REE/CM recovery with treatment constraints on composition and flow. We demonstrate this framework with an illustrative case study that features diverse production sites, storage facilities, transportation, and treatment sites. This proposed framework will be deployed in an open-source software package that is compatible with the PARETO framework to deliver analysis and decision-making tools that allow stakeholders to quantitatively evaluate potential opportunities for REE/CM recovery in produced water networks.

Pulsipher, Joshua↗

Data and Scripts associated with a manuscript on ecosystem responses to wildfires in the Columbia River Basin

This data package is associated with the publication “Ecosystem leaf area, gross primary production, and evapotranspiration responses to wildfire in the Columbia River Basin” submitted to Biogeosciences (Shi et al., 2024; doi: 10.22541/au.171053013.30286044/v1). In this research, data products, leaf area index (LAI), gross primary production (GPP), and evapotranspiration (ET), from the Moderate Resolution Imaging Spectroradiometer (MODIS) are used to quantify the resistance and resilience of different ecosystem types in the Columbia River Basin (CRB). A machine learning algorithm, random forest (RF), was used to examine the impacts of precipitation, vapor pressure deficit (VPD), and burn severity from Monitoring Trends in Burn Severity (MTBS) on ecosystem resilience. The data package includes the processed MODIS data products, precipitation, VPD, and burn severity in 138 fire regions in CRB and the input files for RF model training. This data package includes six folders. The MODIS products are included in three MODIS_* folders with shell scripts for data clipping and *ncl files for data processing: (1) “/MODIS_LAI_CRB”; (2) “/MODIS_GPP_CRB”; and (3) “/MODIS_ET_CRB”. All the processed data for each fire event are NetCDF formatted. The MTBS burn severity data and the shell and *ncl scripts used for data processing are in the folder named (4) “MTBS_fire”. The ERA meteorological fields and the data processing scritps are in (5) “ERA_Var_CR”. All the scripts for figure development are in the format of *ncl and in the folder (6) “paper_scripts”. See the file ending in “flmd.csv” for a list of all files contained in this data package and descriptions for each. Tabular column headers and units are described in the data dictionary file ending in “dd.csv”.

54 ENVIRONMENTAL SCIENCES↗

Volatile Organic Compounds and Meteorological Conditions in the Missouri Ozark AmeriFlux (MOFLUX) Site, 2023

This data set contains measurements of atmospheric components and meteorological conditions of central Missouri, United States during the summer of 2023. Data serve to examine the impact of meteorological conditions relevant to future climate on the emission and transformation of volatile organic compounds (VOCs). During the field campaign, researchers were also able to incorporate opportunistic analyses of the long-range transport of smoke plumes generated from extreme forest fire activities in Canada. VOC measurements were conducted at the Missouri Ozark AmeriFlux (MOFLUX) site (latitude 38.7441, longitude −92.2000) using a proton transfer reaction time of flight mass spectrometer (PTR-ToF-MS 6000 X2). The sampling campaign was conducted during the summer of 2023 (2023-06-25 to 2023-08-12) with measurements being taken at high temporal resolution (1 hour). Particular VOCs analyzed include: Methanol, Acetonitrile, Acetone, Isoprene, Methylvinyl ketone (MVK) and methacrolein (MACr), Benzene, Toluene, Catechol, and Monoterpene. Meteorological parameters included in this dataset were collected from a nearby Columbia Regional Airport (~10 km). Global solar radiation data were measured at a weather site in Ashland, MO, 5.22 km from the MOFLUX tower. The data were accessed using the MesoWest online website (https://mesowest.utah.edu/) provided by the Department of Atmospheric Sciences, University of Utah. Discussion of the data providers, database, and dissemination were highlighted in prior studies (Horel et al., 2002a; Horel et al., 2002b) . Smoke mixing ratios (in mg m−3) were estimated from the High-Resolution Rapid Refresh (HRRR) 3 km weather model for Missouri at 6-hour intervals (Dowell et al., 2022). This dataset contains three data files in comma separate (*.csv) format. Additional metadata are provided: three data dictionaries and a file-level metadata file in comma separate (*.csv) format and a user guide in PDF (*.pdf) format.

Acetone↗

Uranium Attenuated by a Wetland 50 Years after Release into a Stream

: Wetlands have several important roles in the hydrological cycle, including maintaining water quality by removing surface and groundwater contaminants. Over time, the wetlands themselves can become contaminated, posing a secondary environmental threat. The objective of this study was to calculate the inventory of uranium (U) remaining in a wetland 50 years after the Fuel Fabrication Facility on the Savannah River Site located in South Carolina released 43.5 Mg of U into the nearby environment. Over 232 700 gamma spectra and their associated global positioning system (GPS) coordinates were collected and collated into a map of the contaminated land area. Five core samples were also collected that contained U concentrations as high as 14 099 mg/kg (background levels are about 2.7 mg/kg U). The contaminated area was 278 000 m2 , and it contained 36.2 Mg U, about 83% of the U released. About 80% of the U in the wetland was concentrated in a former beaver pond, a 73 000 m2 area (26% of the contaminated area). This contaminated wetland area was almost 2 km from the source, indicating that it comprised unique hydro-biogeochemical properties for immobilizing the released U. To the best of our knowledge, this is the first data-rich study to quantify the long-term effectiveness of a wetland to immobilize inorganic contaminants. Significant environmental changes to the system, such as those associated with hydrology, forest fires, or anthropogenic land use, may alter the complex hydro-biogeochemical interactions necessary for the long-term immobilization of the U.

Contaminant inventory↗

NSRC makes vital vintage films accessible to today's weapons researchers

A few years ago, archivists at the Lab’s National Security Research Center (NSRC) rediscovered 65 special reels of nitrate motion picture film among the 20,000 film reels in the NSRC’s collections. Because nitrate film stock was discontinued in 1951, they realized that the films contained footage from the Lab’s earliest days of nuclear testing. However, nitrate film is highly toxic and flammable. Confirming this hunch would have to wait until the NSRC team devised a strategy for safely preserving and digitizing the reels. Now, after many months of planning and collaboration with LANL fire safety and industrial hygiene teams, the reels – which include footage from Operation Sandstone, Operation Ivy, and the Trinity test – have been digitized by the NSRC archivist team and are accessible to today’s researchers.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

Western Interconnect Transmission Line Wildfire Risk

The datasets contain wildfire risk probabilities for transmission lines in the Western Interconnect, identified only by the HIFLD dataset identifier. The dataset is generated using PNNL's WREST Tool (https://www.pnnl.gov/projects/wildfire-risk-resilience/tools/wrest). The input dataset includes HIFLD datasets on transmission lines and wildfire burn potentials and flame lengths from the PNNL RADR-FIRE Tool for 2025.

psps↗

Geochemistry, volumetric water content, and active layer depths from rainfall simulations at the Kougarok Fire Site, Seward Peninsula, Alaska, 2022

Rainfall frequency and intensity is expected to increase in the Arctic, with potential implications for permafrost thaw and geochemical fluxes in soils. To conduct controlled rainfall experiments at remote field sites in the Arctic, the Next-Generation Ecosystem Experiments Arctic Rainfall Simulator (NARS) was developed at Los Alamos National Laboratory as part of the NGEE Arctic project. To better understand how rainfall may affect interflow biogeochemistry and permafrost thaw, rainfall simulations were performed on the Seward Peninsula of Alaska during late September and early October 2022 at the Kougarok Fire Site near mile marker 86 of the Nome-Taylor Highway. Water samples were collected before, during, and after rainfall simulations until interflow had ceased. Additional data collected included soil pore water samples from macrorhizons, active layer depths, and volumetric water content at each of the experimental plots. This dataset contains one *.csv file of water sample properties, one *.csv file of thaw depths, one *.csv file of soil moisture measurements, and one *.kml file of the locations where samples were collected.The Next-Generation Ecosystem Experiments: Arctic (NGEE Arctic), was a research effort to reduce uncertainty in Earth System Models by developing a predictive understanding of carbon-rich Arctic ecosystems and feedbacks to climate. NGEE Arctic was supported by the Department of Energy’s Office of Biological and Environmental Research.The NGEE Arctic project had two field research sites: 1) located within the Arctic polygonal tundra coastal region on the Barrow Environmental Observatory (BEO) and the North Slope near Utqiagvik (Barrow), Alaska and 2) multiple areas on the discontinuous permafrost region of the Seward Peninsula north of Nome, Alaska.Through observations, experiments, and synthesis with existing datasets, NGEE Arctic provided an enhanced knowledge base for multi-scale modeling and contributed to improved process representation at global pan-Arctic scales within the Department of Energy’s Earth system Model (the Energy Exascale Earth System Model, or E3SM), and specifically within the E3SM Land Model component (ELM).

54 ENVIRONMENTAL SCIENCES↗

Temperature-Dependence of Corrosion of Ni-Based Superalloys in Hot CO 2 -Rich Gases Containing SO 2 Impurities

Future power plants will require Ni-based superalloys resistant to high-temperature corrosion in CO 2 -rich environments containing impurities. In this work, several commercially available Ni-based alloys (617, 230, 625, 263, 740H) were exposed at 600°C, 650°C, 750°C and 1 atm to 95% CO 2 , 4% H 2 O, 1% O 2 without/with 0.1% SO 2 to simulate compositions expected in a direct-fired supercritical CO 2 power cycle. The results indicate no effect of SO 2 at 750°C, a small negative effect at 650°C, and a large negative effect at 600°C. Alloys exposed at the higher temperatures (650–750°C) formed thin Cr-rich oxide scales, whereas the lowest temperature (600°C) resulted in thicker scales consisting of non-protective oxides and sulfates. Thermodynamic analysis indicates this increased corrosion is associated with a transition in the stable compounds in contact with the gas. Understanding the factors that affect this transition will aid in the selection or design of alloys for future CO 2 -based power systems.

36 MATERIALS SCIENCE↗

Automated defect identification in electroluminescence images of solar modules

Solar photovoltaic (PV) modules are susceptible to manufacturing defects, mishandling problems or extreme weather events that can limit energy production or cause early device failure. Trained professionals use electroluminescence (EL) images to identify defects in modules, however, field surveys or inline image acquisition can generate millions of EL images, which are infeasible to analyze by rote inspection. Here, we develop a rapid automatic computer vision pipeline (~0.5 seconds/module) to analyze EL images and identify defects including cracks, intra-cell defects, oxygen-induced defects, and solder disconnections. Defect identification is achieved with a machine learning model (Random Forest, ResNet models and YOLO) trained on 762 manually-labeled EL images of PV modules. We compare model performance on an imbalanced real-world validation set containing 134 EL images and determine that ResNet18 and YOLO are the optimal models; we next evaluated these models on a dedicated testing set (129 module images) with resulting macro F1 scores of 0.83 (ResNet18) and 0.78 (YOLO). Using a field EL survey of a PV power plant damaged in a vegetation fire, we analyze 18,954 EL images (2.4 million cells) and inspect the spatial distribution of defects on the solar modules. The results find increased frequency of ‘crack’, ‘solder’ and ‘intra-cell’ defects on the edges of the solar module closest to the ground after fire. We also find an abnormal increase of striation rings on cells which were assumed to be caused mainly in fabrication process. Our methods are published as open-source software. It can also be used to identify other kinds of defects or process different types of solar cells with minor modification on models by transfer learning.

14 SOLAR ENERGY↗

Molecular-Level Overhaul of y-Aminopropyl Aminosilicone/Triethylene Glycol Post-Combustion CO2-Capture Solvents

Capturing carbon dioxide (CO2) from post-combustion gas streams is an energy-intensive process that is required prior to either converting or sequestering CO2. There are a few commercial offerings of 1st and 2nd generation aqueous amine technologies, however the cost of capturing CO2 with these technologies remains high. To decrease costs of capture, researchers are designing efficient solvent systems with the goal of being drop-in replacements for 1st and 2nd generation infrastructure. One approach has seen the development of water-lean solvents that aim to increase efficiency by reducing the water content in solution. Water-lean solvents such as GE’s GAP/TEG are promising technologies, with potential to halve the parasitic load to a coal-fired power plant, only if the intrinsically high solution viscosities and hydrolysis of the siloxane moieties could be mitigated. We present here, an integrated multidisciplinary approach to overhaul the GAP/TEG solvent system at the molecular level to mitigate hydrolysis while also reducing viscosity. We present molecular-level insights into chemical speciation of CO2-containing ions, showing that co-solvents and diluents have a negligible effect on reducing viscosity and are not needed. This finding allowed for the design of singlecomponent siloxane-free diamine derivatives with site-specific incorporation of selective chemical moieties for direct placement and orientation of hydrogen bonding to reduce viscosity. Ultimately, we present new single-component diamine formulations less susceptible to hydrolysis that exhibit up to a 98% reduction in viscosity compared to the initial GAP/TEG formulation.

Cantu Cantu, David↗

ICME for Creep of Ni-Base Superalloys in Advanced Ultra-Supercritical Steam Turbines

The goal of this project contains three major aspects: (1) critical assessment of existing experimental data, (2) critical assessment of existing modeling capabilities and (3) development of new modeling capabilities that are critical but currently missing in predicting long-term creep behavior of Ni-base superalloys used in advanced ultra- supercritical (A-USC) steam turbines for coal-fired power plants. The project uses advanced materials informatics to datamine the experimental data, uncertainty quantification tools to rigorously assess existing creep-life models, and integration of phase-field and FFT-based crystal plasticity to develop a multi-scale, physics-based, microstructure-sensitive creep model.

20 FOSSIL-FUELED POWER PLANTS↗

Hydrogen Plus Other Alternative Fuels Risk Assessment Models (HyRAM+) Version 4.1 Technical Reference Manual

The HyRAM+ software toolkit provides a basis for conducting quantitative risk assessment and consequence modeling for hydrogen, methane, and propane systems. HyRAM+ is designed to facilitate the use of state-of-the-art models to conduct robust, repeatable assessments of safety, hazards, and risk. HyRAM+ integrates deterministic and probabilistic models for quantifying accident scenarios, predicting physical effects, characterizing hazards (thermal effects from jet fires, overpressure effects from delayed ignition), and assessing impacts on people. HyRAM+ is developed at Sandia National Laboratories to support the development and revision of national and international codes and standards, and to provide developed models in a publicly-accessible toolkit usable by all stakeholders. This document provides a description of the methodology and models contained in HyRAM+ version 4.1. The two most significant changes for HyRAM+ version 4.1 from HyRAM+ version 4.0 are direct incorporation of unconfined overpressure into the QRA calculations and modification of the models for cryogenic liquid flow through an orifice. In QRA mode, the user no longer needs to input peak overpressure and impulse values that were calculated separately; rather, the unconfined overpressure is estimated for the given system inputs, leak size, and occupant location. The orifice flow model now solves for the maximum mass flux through the orifice at constant entropy while conserving energy, which does not require a direct speed of sound calculation. This does not affect the mass flow for all-gaseous releases; the method results in the same speed of sound for choked flow. However, this method does result in a higher (and more realistic) mass flow rate for a given leak size for liquid releases than was previously calculated.

08 HYDROGEN↗

Hydrogen Plus Other Alternative Fuels Risk Assessment Models (HyRAM+) Version 5.0 Technical Reference Manual

The HyRAM+ software toolkit provides a basis for conducting quantitative risk assessment and consequence modeling for hydrogen, natural gas, and autogas systems. HyRAM+ is designed to facilitate the use of state-of-the-art models to conduct robust, repeatable assessments of safety, hazards, and risk. HyRAM+ integrates deterministic and probabilistic models for quantifying leak sizes and rates, predicting physical effects, characterizing hazards (thermal effects from jet fires, overpressure effects from delayed ignition), and assessing impacts on people. HyRAM+ is developed at Sandia National Laboratories to support the development and revision of national and international codes and standards, and to provide developed models in a publicly-accessible toolkit usable by all stakeholders. This document provides a description of the methodology and models contained in HyRAM+ version 5.0. The most significant change for HyRAM+ version 5.0 from HyRAM+ version 4.1 is the ability to model blends of different fuels. HyRAM+ was previously only suitable for use with hydrogen, methane, or propane, with users having the ability to use methane as a proxy for natural gas and propane as a proxy for autogas/liquefied petroleum gas. In version 5.0, real natural gas or autogas compositions can be modeled as the fuel, or even blends of natural gas with hydrogen. These blends can be used in the standalone physics models, but not yet in the quantitative risk assessment mode of HyRAM+.

03 NATURAL GAS↗

Hydrogen Plus Other Alternative Fuels Risk Assessment Models (HyRAM+) Version 5.1 Technical Reference Manual

The HyRAM+ software toolkit provides a basis for conducting quantitative risk assessment and consequence modeling for hydrogen, natural gas, and autogas systems. HyRAM+ is designed to facilitate the use of state-of-the-art models to conduct robust, repeatable assessments of safety, hazards, and risk. HyRAM+ integrates deterministic and probabilistic models for quantifying leak sizes and rates, predicting physical effects, characterizing hazards (thermal effects from jet fires, overpressure effects from delayed ignition), and assessing impacts on people. HyRAM+ is developed at Sandia National Laboratories to support the development and revision of national and international codes and standards, and to provide developed models in a publicly-accessible toolkit usable by all stakeholders. This document provides a description of the methodology and models contained in HyRAM+ version 5.1. The most significant changes for HyRAM+ version 5.1 from HyRAM+ version 5.0 are updated default leak frequency values for propane, new default component counts for different fuel types, and an improved fuel specification view in the graphical user interface.

02 PETROLEUM↗

Summer Student Internship: Experimental and modeling experiences

My internship at the Los Alamos National Laboratory has been an information-filled summer. Loren Espada-Castillo brought me into her project and helped mentor and guide me through the summer. The project that I was brought into was the process of shooting materials with electrons. The electron beam we used conducts a series of shots in which electrons are generated and then fired towards a target, the sample holder. The sample holder holds either a single sample or three samples. The sample holder also consists of multiple calorimeters surrounding the sample/s. The goal is to shoot certain materials and then analyze how they react to the exposure of the electrons. We shot titanium, which was meant to serve as a containment vessel window.

36 MATERIALS SCIENCE↗

Organic Matter Composition in June 2023 and September 2023 Across the McKenzie Sub-Basin Impacted by the 2020 Holiday Farm Fire

This dataset represents results from a field study aiming to understand the variability in post-fire responses of dissolved organic matter and determine drivers of post-fire responses. Samples were collected at 58 sites within the McKenzie River Watershed (Oregon, USA) that were upstream, within, and downstream of the Holiday Farm Fire burn perimeter. The samples were collected in June 2023 and September 2023 during storm events, approximately 3 years post-fire. Samples were characterized for benezenepolycarboxylic acids (BPCA) and ultra-high resolution mass spectrometry. Dissolved organic carbon and optics (absorbance and fluorescence) data can be found in a separate data packages (https://ir.library.oregonstate.edu/concern/datasets/zc77sz60m, https://ir.library.oregonstate.edu/concern/datasets/mc87q034m). Related data from a subset of sites from 2020-2022 can be found at https://data.ess-dive.lbl.gov/datasets/doi:10.15485/1869708 and https://data.ess-dive.lbl.gov/datasets/doi:10.15485/2478546. For details on how to navigate data packages generated by this project, see https://data.ess-dive.lbl.gov/portals/PNNLRiverCorridorSFA/About. This dataset contains (1) file-level metadata; (2) data dictionary; (3) data package readme; (4) metadata; (5) methods information; (6) benzene polycarboxylic acid (BPCA) concentration data; (7) Fourier transform ion cyclotron resonance mass spectrometry (FTICR-MS) methods; (8) folder of high resolution characterization of organic matter via 12 Tesla FTICR-MS data generated through the Environmental Molecular Sciences Laboratory (EMSL; https://www.pnnl.gov/environmental-molecular-sciences-laboratory). This package contains the following file types: csv, xml, pdf.

54 ENVIRONMENTAL SCIENCES↗