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DECOVALEX-2023 Task E Specification (Rev. 0)

This report is the Task E specification (Revision 0) for DECOVALEX-2023. Task E is focused on understanding thermal, hydrological, mechanical and chemical (THMC) processes, especially related to predicting brine migration in heated salt. The main test case being used is the ongoing Brine Availability Test in Salt (BATS) heater test located underground at the Waste Isolation Pilot Plant (WIPP) in Carlsbad, New Mexico. This report provides short motivational background, a summary of relevant experiments and data, and a step-by-step plan for the analysis by the teams participating in Task E (Rev. 0 includes detailed description of steps 0 and 1). This document will be revised, and more detail will be added to later steps during DECOVALEX-2023.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Post-fire soil respiration in late growing season (2023 and 2024), Kougarok Fire Complex, Seward Peninsula, Alaska

Field soil respiration data collected in 2023 and 2024 from burned and unburned tussock tundra sites in the Kougarok Fire Complex, near Nome, on the Seward Peninsula of Alaska. Specifically, we measured soil properties and late-growing season CO2 fluxes in patches of unique plant functional types (forbs, shrubs, and graminoids) across two years in tundra recovering from repeated wildfires over the decade. The goal was to identify the main drivers of soil respiration in Arctic tundra underlain by discontinuous permafrost that is recovering from two recent, repeated wildfires that differed in fire age and number of times burned, thereby resulting in different levels of vegetation and subsurface property changes (i.e., successional trajectories). There are five files in *.csv format with one data file and four data description files including data, dictionary, methods, terminology, and file-level metadata. The Next-Generation Ecosystem Experiments: Arctic (NGEE Arctic), is 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 Phase 3 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).

Santos, Fernanda [ORNL] (ORCID:0000000191555623)↗

Growth, mortality, wood density, biomass data from BIONTE inventories in Manaus, Brazil

BIONTE (BIOmass and NuTrient Experiment) is a selective logging experiment established at the Experimental Station of Tropical Forestry (EEST, aka “ZF2”) field research station in the mid 1980s in the central Amazon (Higuchi et al. 1997, Amaral et al. 2019). Led by the National Institute for Amazon Research (INPA) in Brazil, the project aimed at assessing the effects of logging intensity on forest dynamics and enabling the creation of a model of forest management for the Central Amazon. The experiment included three levels of increasing selective logging intensity and controls, with 1 hectare sample plots (12 total) located at the center of 4 hectare treatment plots. The site’s Köppen classification is tropical rainforest (Af), characterized by high temperatures and humidity, with mean annual temperatures around 27 ℃ and mean annual precipitation around 2200 mm of rain. The vegetation has a high floristic diversity, the soils of the region are poor in nutrients, and the topography is characterized by plateaus (where BIONTE is located), and also valley bottoms and slopes. The inventory (growth and mortality) and biomass data included here covers the 1990 to 2019 period, with wood density being averaged from existing datasets. This dataset includes a data file in .csv file format and a .txt file, BIONTE_mortality-rates_headers.txt, that provides descriptions for the data file headers.

54 ENVIRONMENTAL SCIENCES↗

AmeriFlux US-xSB NEON Ordway-Swisher Biological Station (OSBS)

This is the AmeriFlux version of the carbon flux data for the site US-xSB NEON Ordway-Swisher Biological Station (OSBS). Site Description - The Ordway-Swisher Biological Station (OSBS) is operated by the University of Florida and comprises over 9,300 acres. It is a year-round field station established for the long-term study and conservation of unique ecosystems through management, research and education. The Station is located approximately 20 miles east of Gainesville in Melrose (Putnam County, Florida). There are two aquatic arrays at Ordway-Swisher, representing the two dominant aquatic features on the landscape: 1) Suggs lake, a shallow surface water lake that is rich in taxa and biologically active in structure and function; and 2) Barco lake, a deep lake connected to ground water. The forest is maintained by fire and has a relatively open structure: it is managed with prescribed burns at a frequency of 3-4 years.

Network), NEON (National Ecological Observatory↗

AmeriFlux FLUXNET-1F US-xSB NEON Ordway-Swisher Biological Station (OSBS)

This is the AmeriFlux Management Project (AMP) created FLUXNET-1F version of the carbon flux data for the site US-xSB NEON Ordway-Swisher Biological Station (OSBS). This is the FLUXNET version of the carbon flux data for the site US-xSB NEON Ordway-Swisher Biological Station (OSBS) produced by applying the standard ONEFlux (1F) software. Site Description - The Ordway-Swisher Biological Station (OSBS) is operated by the University of Florida and comprises over 9,300 acres. It is a year-round field station established for the long-term study and conservation of unique ecosystems through management, research and education. The Station is located approximately 20 miles east of Gainesville in Melrose (Putnam County, Florida). There are two aquatic arrays at Ordway-Swisher, representing the two dominant aquatic features on the landscape: 1) Suggs lake, a shallow surface water lake that is rich in taxa and biologically active in structure and function; and 2) Barco lake, a deep lake connected to ground water. The forest is maintained by fire and has a relatively open structure: it is managed with prescribed burns at a frequency of 3-4 years.

Network), NEON (National Ecological Observatory↗

AmeriFlux US-UiE University of Illinois Sorghum-Soy

This is the AmeriFlux version of the carbon flux data for the site US-UiE University of Illinois Sorghum-Soy. Site Description - Agricultural field planted with photoperiod-sensitive ("energy") sorghum bicolor in a three year rotation with soy (sorghum-sorghum-soy). The first soy rotation was in 2019. This field is typically planted in May and harvested for biomass (sorghum) or grain (soy) in October. This site is located at an experimental farm approximately 2 miles south of the University of Illinois at Urbana Champaign and is colocated with (500-1000m distance) all other Us-Ui sites.

Bernacchi, Carl J [Department of Crop Sciences, Un↗

AmeriFlux US-BFS Robert J. Bernard Biological Field Station

This is the AmeriFlux version of the carbon flux data for the site US-BFS Robert J. Bernard Biological Field Station. Site Description - The Bernard Field Station (BFS), an 86-acre academic resource of the Claremont University Consortium, is situated within the campus of The Claremont Colleges in Claremont, CA. Its principal habitats comprise coastal sage scrub, Riversidian alluvial fan scrub, live oak forest, and grassland. The eddy covariance tower is located in the 'neck' of the field station, home to a protected area of Coastal Sage Scrub, dominated by Artemisia californica. BFS is within walking distance of Harvey Mudd College, serving as an invaluable outdoor laboratory resource for the students. With extensive flora and fauna, including over 170 species of birds, 27 species of mammals, and more than 700 species of insects, it embodies a significant ecological haven in the region that is otherwise Southern California suburbs.

Kavassalis, Sarah [Harvey Mudd College]↗

AmeriFlux FLUXNET-1F US-RC5 Moses Lake on-farm site

This is the AmeriFlux Management Project (AMP) created FLUXNET-1F version of the carbon flux data for the site US-RC5 Moses Lake on-farm site. This is the FLUXNET version of the carbon flux data for the site US-RC5 Moses Lake on-farm site produced by applying the standard ONEFlux (1F) software. Site Description - The Moses Lake On-farm site operated 2013-2015 as part of a cluster of 5 towers (RC1 to RC5) operated for the Regional Approaches to Climate Change (REACCH) USDA-supported research project. The field was a half-circle irrigated plot with the irrigation pivot located on the edge of the field and the flux tower located next to the center of the pivot. The field was in wheat from tower establishment in June 2013 to harvest in August 2013. A cover crop of arugula and mustard was grown from August to October 2013. Potatoes were grown April to August 2014 and wheat (a spring cultivar planted in fall) was grown October 2014 to June 2015. Soils are coarse sandy loam mollisols in the Timmerman series. The site topography is flat.

Chi, Jinshu [The Hong Kong University of Science a↗

AmeriFlux FLUXNET-1F US-UiE University of Illinois Sorghum-Soy

This is the AmeriFlux Management Project (AMP) created FLUXNET-1F version of the carbon flux data for the site US-UiE University of Illinois Sorghum-Soy. This is the FLUXNET version of the carbon flux data for the site US-UiE University of Illinois Sorghum-Soy produced by applying the standard ONEFlux (1F) software. Site Description - Agricultural field planted with photoperiod-sensitive ("energy") sorghum bicolor in a three year rotation with soy (sorghum-sorghum-soy). The first soy rotation was in 2019. This field is typically planted in May and harvested for biomass (sorghum) or grain (soy) in October. This site is located at an experimental farm approximately 2 miles south of the University of Illinois at Urbana Champaign and is colocated with (500-1000m distance) all other Us-Ui sites.

Bernacchi, Carl J [Department of Crop Sciences, Un↗

Field-Scale Lysimeter Studies of Glass and Cementitious Waste Forms at the Hanford Site - 20392

The Hanford site Integrated Disposal Facility (IDF) will receive waste forms from vitrification activities at the Hanford Waste Treatment and Immobilization Plant (WTP). The waste form inventory to be disposed of at the IDF will consist of vitrified low-activity waste (LAW) in glass forms and solidified (or encapsulated) secondary wastes in cementitious forms. The IDF is a near-surface burial facility located near Hanford's Waste Treatment and Immobilization Plant in the 200 East Area of the site's Central Plateau. An extensive set of laboratory experimental data has been collected to support IDF performance assessment calculations of the eventual degradation of waste forms and mobility of contaminants. This paper describes the start of a field experiment to generate waste-form performance data on a larger scale (tens of centimeters), over a longer duration (five years or more), and under field conditions representative of the IDF. Results from this study are expected to improve model descriptions of contaminant mobility, reduce uncertainties about the representativeness of laboratory results in the IDF performance assessment, improve stakeholder confidence in the safe disposal of treated waste at the IDF, and facilitate the adoption of informed facility designs with the potential to reduce operational costs. A lysimeter test facility near Hanford's 200 West Area has been repurposed to carry out long-term assessments of waste forms buried in sediments excavated from the IDF. The waste forms are buried in large drainage lysimeters, open caissons that are two meters in diameter and three meters deep. Waste forms are buried in up to six locations in each lysimeter. Samplers collect pore water and drainage water beneath the waste forms and air from the pore space adjacent to waste forms. Sensors measure temperature, soil water content, soil water tension, and drainage flux. One lysimeter containing cementitious waste forms and one containing glass waste forms have been completed, along with a control lysimeter (without waste forms). The cementitious waste forms are Cast Stone grout formulations using a liquid secondary waste simulant and a generic Hanford high-salt simulant, as well as a hydrated lime-based grout formulation using a liquid secondary waste simulant. Technetium-99 and iodine-127 were added as tracers to monitor contaminant mobility. Glass waste forms were fabricated in two formulations (LAWA44 and ORLEC28), with rhenium and molybdenum tracers to monitor waste form degradation. The predicted performance of the waste forms in the lysimeters was modeled prior to installation to determine waste form size, tracer concentration/activity, and locations of sensors and samplers. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Chain trajectories, domain shapes, and terminal boundaries in block copolymers

The packing geometry of macromolecules in complex mesophases is of key importance to self-organization in synthetic and biological soft materials. While approximate or heuristic models rely on often-untested assumptions about how flexible molecules “fit in” to distinct locations of complex assemblies, physical assemblies derive from ensembles of fluctuating conformations, obscuring the connection between mesophase geometry and the underlying arrangements. Here, we present an approach to extract and analyze features of molecular packing in diblock block copolymer (BCP) melts, a prototypical soft matter system, based on the statistical description of chain conformations in self-consistent field (SCF) theory. We show how average BCP chain trajectories in ordered morphologies can be analyzed from the SCF-derived orientational order parameter of chain segments. We use these extracted trajectories to analyze the features of local packing geometry, including chain bending and tilt, as well as the terminal boundaries that delineate distinct domains in ordered BCP morphologies. In conclusion, we illustrate this analysis by focusing on measurable features of packing frustration in 2D (columnar) and 3D (spherical and bicontinuous) morphologies, notably establishing an explicit link between chain conformations in complex morphologies and their medial geometry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Systems biology markup language (SBML) level 3 package: multistate, multicomponent and multicompartment species, version 1, release 2

Rule-based modeling is an approach that permits constructing reaction networks based on the specification of rules for molecular interactions and transformations. These rules can encompass details such as the interacting sub-molecular domains and the states and binding status of the involved components. Conceptually, fine-grained spatial information such as locations can also be provided. Through “wildcards” representing component states, entire families of molecule complexes sharing certain properties can be specified as patterns. This can significantly simplify the definition of models involving species with multiple components, multiple states, and multiple compartments. The systems biology markup language (SBML) Level 3 Multi Package Version 1 extends the SBML Level 3 Version 1 core with the “type” concept in the Species and Compartment classes. Therefore, reaction rules may contain species that can be patterns and exist in multiple locations. Multiple software tools such as Simmune and BioNetGen support this standard that thus also becomes a medium for exchanging rule-based models. This document provides the specification for Release 2 of Version 1 of the SBML Level 3 Multi package. No design changes have been made to the description of models between Release 1 and Release 2; changes are restricted to the correction of errata and the addition of clarifications.

59 BASIC BIOLOGICAL SCIENCES↗

Discovery of a Nearby Young Brown Dwarf Disk

We report the discovery of the youngest brown dwarf with a disk at 102 pc from the Sun, WISEA J120037.79−784508.3 (W1200−7845), via the Disk Detective citizen science project. We establish that W1200−7845 is located in the 3.7{sub −1.4}{sup +4.6} Myr old ε Cha association. Its spectral energy distribution (SED) exhibits clear evidence of an infrared (IR) excess, indicative of the presence of a warm circumstellar disk. Modeling this warm disk, we find the data are best fit using a power-law description with a slope α = −0.94, which suggests that it is a young, Class II type disk. Using a single blackbody disk fit, we find T{sub eff,disk}=521 K and L{sub IR}/L{sub ∗}=0.14. The near-IR spectrum of W1200−7845 matches a spectral type of M6.0 γ ± 0.5, which corresponds to a low surface gravity object, and lacks distinctive signatures of strong Paβ or Brγ accretion. Both our SED fitting and spectral analysis indicate that the source is cool (T {sub eff} = 2784–2850 K), with a mass of 42–58 M {sub Jup}, well within the brown dwarf regime. The proximity of this young brown dwarf disk makes the system an ideal benchmark for investigating the formation and early evolution of brown dwarfs.

79 ASTRONOMY AND ASTROPHYSICS↗

Multidimensional Rietveld refinement of high-pressure neutron diffraction data of PbNCN

High-pressure neutron powder diffraction data from PbNCN were collected on the high-pressure diffraction beamline SNAP located at the Spallation Neutron Source (SNS) of Oak Ridge National Laboratory (Tennessee, USA). The diffraction data were analyzed using the novel method of multidimensional (two dimensions for now, potentially more in the future) Rietveld refinement and, for comparison, employing the conventional Rietveld method. To achieve two-dimensional analysis, a detailed description of the SNAP instrument characteristics was created, serving as an instrument parameter file, and then yielding both cell and spatial parameters as refined under pressure for the first time for solid-state cyanamides/carbodiimides. The bulk modulus B 0 = 25.1 (15) GPa and its derivative B ′ 0 = 11.1 (8) were extracted for PbNCN following the Vinet equation of state. Surprisingly, an internal transition was observed beyond 2.0 (2) GPa, resulting from switching the bond multiplicities (and bending direction) of the NCN 2− complex anion. The results were corroborated using electronic structure calculation from first principles, highlighting both local structural and chemical bonding details.

Meinerzhagen, Yannick↗

Genome-resolved metagenomics and metatranscriptomics of microbial communities in three meander-bound floodplain soils along the East River, Colorado.

This dataset comprises paired environmental and genomic data for soil samples collected across meander-bound floodplains G (ERMG), L (ERML) and Z (ERMZ). A total of 96 soil samples (32 per floodplain) from the ~ 10-25 cm layer were collected in September 2015, during base flow conditions. An additional 32 soil samples were collected from ERML in September 2016, including three samples from a depth just above the water table. A subset of samples (14) collected in 2016 were used for metatranscriptomics as well as metagenomics. The data package includes: 1) A spread sheet with sample names, location and depth by meander-bound floodplain. 2) Total organic carbon (TOC), total inorganic carbon (TIC), total carbon (TC = TOC + TIC), total nitrogen (TN), and the TOC to TN ratio (TOC:N) from 2015 subsamples. 3) Soil chemistry for 2016 subsamples. 4) A spread sheet with elevation, Easting, Northing, and topographic position index (TPI) for each site sampled in 2015. 5) A kml file, which can be viewed in Google Earth, with the locations of the 96 soil sampling sites along the East River Watershed Floodplain in Colorado. Metagenomics and metatranscriptomics data, as well as reconstructed genomes, are available elsewhere (see data package methods and bioRxiv preprint for links to the data). 6) Two sets of reconstructed genomes with overlapping members (see bioRxiv preprint for description and associated data). Metagenomes and metatranscriptomes are available elsewhere (see data package methods and bioRxiv preprint). To view tar.gz files, the following software can be used: https://www.gnu.org/software/tar/, https://www.7-zip.org/.

54 ENVIRONMENTAL SCIENCES↗

AmeriFlux FLUXNET-1F US-xWD NEON Woodworth (WOOD)

This is the AmeriFlux Management Project (AMP) created FLUXNET-1F version of the carbon flux data for the site US-xWD NEON Woodworth (WOOD). This is the FLUXNET version of the carbon flux data for the site US-xWD NEON Woodworth (WOOD) produced by applying the standard ONEFlux (1F) software. Site Description - The Northern Plains-Woodworth site (Woodworth), is a restored prairie in an undulating matrix of small lakes, ponds and ephemeral water bodies (re. prairie potholes). The site is administered by the Department of the Interior (DOI), National Fish and Wildlife, National Wildlife Refuge. The Northern Plains-Woodworth site is located at ~ 3 miles SE of the town of Woodworth, ND. The Northern Plains-Woodworth site is part of the Chase Lake National Wildlife Refuge and is at the center of one of the largest roadless blocks of native prairie left in the Upper Great Plains.

Network), NEON (National Ecological Observatory↗

Results of the Analyses of SMECT Mercury Sample Collected During Mercury Pump (MB1) Functional Check

A pump added to remove mercury from the sump of the Slurry Mix Evaporator Condensate Tank (SMECT) in DWPF was successfully tested in 2020, resulting in a sample of contaminated mercury obtained from the Mercury Purification Process (MPP) cell. The mercury in the sump of the SMECT was present as a result of steam stripping of sludge slurry in the Sludge Receipt and Adjustment Tank (SRAT) at DWPF. A schematic of the MPP system provided by DWPF personnel is shown in Appendix A. DWPF personnel supplied the following detailed description of the Hg sampling: “The sample provided is the result of DWPF extraction of mercury by means of the Mercury Pump-Water Cart. The Mercury Pump extracted the sample from the SMECT mercury sump. The pump uses pressurized water to transfer a small amount of mercury to a leachate bucket located at the Lab Mercury cell. The mercury and water were allowed to be self separated, and mercury was gravity decanted from the leachate bucket.” DWPF personnel indicate that the leachate bucket is equipped with both a top stopcock/drain and a lower/bottom stopcock/drain from which the mercury was decanted or drained out, while the separated water layer remained above the mercury during draining. The DWPF customer requested SRNL to analyze the sample for the following: gross alpha/nonvolatile beta analysis and perform a Toxicity Characteristic Leaching Procedure (TCLP) per the Environmental Protection Agency's Test Methods for Evaluating Solid Waste: Physical/Chemical Methods, SW-846. While the TCLP was preferred, a Total Metals analysis of the eight Resource Conservation and Recovery Act (RCRA) metals was deemed acceptable.2 The analytical data collected on this mercury sample will be used in planning for sample disposition as well to start a profile for future Hg disposition of Hg collected from steam stripping.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Data Report: TurboWave I and II Data Release

The TurboWave I and II infrasound campaigns were conducted to examine short term variability in acoustic propagation at local and regional distances. The tests were conducted in nearly co-located regions at the Energetic Materials Research and Testing Center in Socorro, NM between 2019 and 2020 and recorded across a variety of acoustic microbarometer sensors. This report details the waveform data recorded from the experiment and coincides with data archival at the Incorporated Research Institutions for Seismology. The report includes a description of the experiment along with the types of data and instruments. The data release includes raw waveform data as well as metadata information.

47 OTHER INSTRUMENTATION↗