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At least 379 records · Page 21

Physics vs structure: A systematic benchmark of learning strategies for multi-zone building thermal dynamics

Recent advances in physics-informed and data-driven machine learning promise improved thermal models for advanced building control, yet there is limited quantitative evidence on when added physics structure and architectural complexity are beneficial. Here, this work presents a systematic benchmark of five representative system identification methods for modeling multi-zone building thermal dynamics: linear state-space models, multi-layer perceptrons, neural state-space models, neural ordinary differential equations, and physically-consistent neural networks. The methods are evaluated across multiple data regimes and zone coupling strategies. Using a high-fidelity multi-zone commercial building emulator, we examine short-term and long-term prediction accuracy, computational efficiency, and ease of development. Our results reveal critical trade-offs between prediction performance, model complexity, and physical consistency. We demonstrate that decoupled, nonlinear black-box models consistently outperform coupled physics-constrained architectures in both predictive accuracy and out-of-distribution robustness in majority of the test cases for the building type considered in the study. Our findings quantify the cost of complexity in building thermal modeling and provide concrete, actionable, scenario-based guidelines for selecting model classes for control-oriented applications.

Building thermal modeling↗

Organic Matter Concentration and Composition in November 2021 and April 2022 from 12 Streams Impacted by the 2020 Holiday Farm Fire (v2)

This dataset represents results from a field study aiming to understand storm induced transport of pyrogenic materials to streams impacted by varying degrees of burn severity. Time series samples were collected at 5 sites within the McKenzie River Watershed (Oregon, USA) whose catchment were each completely engulfed by the 2020 Holiday Farm Fire. An additional 7 sites were sampled once during the storm. The samples were collected during storm events in November 2020, January 2021, November 2021, and April 2022. Samples were characterized for benezenepolycarboxylic acids (BPCA), ultra-high resolution mass spectrometry, dissolved organic carbon and optics (absorbance and fluorescence). Fourier-transform ion cyclotron resonance mass spectrometry (FTICR) and dissolved organic carbon data from the November 2020 (referred to as “EWEB_2020”) sampling can be found in a separate data package (doi: 10.15485/1869708). NOTE: The 2020 samples were run on FTICR-MS in two unique instances. The first run can be found in the previous data package (EWEB_2020). The second run is included in this data package. These samples were run for a second time so that the data were more directly interoperable with the other samples in this data package. We have not done any investigation into the differences/similarities between these datasets and the previously ran/published data in the other data package. This data package was originally published in November 2024. It was updated in April 2025 (v2; new and modified files). See the change history section below for more details. 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) dissolved organic carbon (DOC, measured as non-purgeable organic carbon, NPOC) data; (7) excitation emission matrix (EEM) methods; and (8) a sub-folder with processed EEM data (9) benzene polycarboxylic acid (BPCA) concentration data; (10) Fourier transform ion cyclotron resonance mass spectrometry (FTICR-MS) methods; and (11) folder of high-resolution characterization of organic matter via 12 Tesla FTICR-MS generated through the Environmental Molecular Sciences Laboratory (EMSL; https://www.pnnl.gov/environmental-molecular-sciences-laboratory). The EEMs sub-folder contains two additional folders; the Absorbance and Fluorescence folders which contain the processed EEMs absorbance and fluorescence data respectively. This package contains the following file types: csv, xml, pdf.

54 ENVIRONMENTAL SCIENCES↗

Levoglucosan data from five coastal streams impacted by the 2020 CZU Lightning Complex Fires, California, United States

This dataset includes levoglucosan data for five coastal California (United States) streams impacted by the 2020 CZU Lightning Complex Fires which burned from August 16th through September 22nd. Levoglucosan is a highly soluble and biolabile fraction of pyrogenic carbon. The five watersheds (San Lorenzo River, Pescadero Creek, Majors Creek, Laguna Creek, and Scott Creek) were impacted by the fires with watersheds experiencing a range of burn severity and extents. Grab samples were collected from each stream between October 2020 and May 2021, targeting both baseflow and event flow hydrologic conditions. Additional biogeochemistry data (i.e., organic and black carbon concentrations) can be found in a separate data package (https://doi.org/10.4211/hs.421c0226bb38460c8393d67fe0c4f802). This data package consists of one main data folder that contains (1) readme; (2) file-level metadata; (3) data dictionary; (4) field metadata with international generic sample numbers (IGSN); (5) methods codes; and (6) levoglucosan data. All files are .csv or .pdf.

2020 CZU Lightning Complex Fires↗

Report on initial development of a database of nuclear graphite characteristics based on microstructural characterization

This report outlines the current and future efforts to produce a comprehensive library of microstructures of nuclear graphite and carbon-based materials that are candidate materials for nuclear applications in the United States. This library must contain extensive characterizations of unirradiated graphite materials, a guide to some of the techniques used to characterize graphite, a compendium of characterization data of neutron-irradiated or oxidized material, and a compendium of microstructural information of carbon-based materials. These characterization efforts are being conducted at various length scales to understand these complex materials’ local structure and property relationships. Achieving this goal requires further developing or adapting advanced characterization techniques that capture graphite’s most relevant characteristics. Some of the general objectives of this project are to aid with the material selection, licensing, management, and core assessments of a graphite core by documenting the unirradiated microstructure of relevant grades or by characterizing the evolution of the microstructure under the reactor environment. Moreover, this project aims to provide additional information, guidelines for characterizing graphite, and a protocol to assess a nuclear graphite grade. This report also summarizes some of the initial results and some of the techniques commonly used to characterize nuclear graphite.

36 MATERIALS SCIENCE↗

COMPASS-FME Terrestrial Ecosystem Manipulation to Probe the Effects of Storm Treatments (TEMPEST) Experiment Tree Inventory

This is the tree inventory (diameter, species, and live/dead status) data from the Terrestrial Ecosystem Manipulation to Probe the Effects of Storm Treatments (TEMPEST) experimental site. This manipulative, ecosystem-scale TEMPEST experiment is part of the COMPASS-FME (Coastal Observations, Mechanisms, and Predictions Across Systems and Scales: Field Measurements and Experiments; see https://compass.pnnl.gov/FME/COMPASSFME) project. It addresses the potential for freshwater and estuarine-water disturbance events to alter tree function, species composition, and ecosystem processes in a deciduous coastal forest in eastern Maryland, USA. The experiment uses a large-unit (2000 m2), un-replicated experimental design, with three 50 m × 40 m plots serving as control, freshwater, and estuarine-water treatments.This dataset includes:- An overall dataset README file.- The tree inventory data in both "wide" and "long" forms. These contain the same information but are structured differently, with the former more useful for human viewers and the latter more amenable for programmatic analyses.- A key to the species/genus codes used, which follow the U.S. Department of Agriculture's PLANTS schema (https://plants.usda.gov/).- A copy of the R code used to generate the wide- and long-form data files.All files are comma-separated value (CSV) and no special software is required to read them.

54 ENVIRONMENTAL SCIENCES↗

Groundwater and river water elevations and temperature from 2017 to 2022 across Meander Z in the East River Watershed, Colorado

This dataset includes groundwater and river water elevations and temperature data collected in the East River watershed located in the Upper Colorado River Basin. The data were collected in order to investigate the coupling between hydrology and biogeochemical processes in the floodplain. Data was collected at ten groundwater locations in Meander Z (MZ), located just upstream of the confluence with Brush Creek and two river locations directly adjacent to Meander Z from 2017-2019. From 2019-2022, data was collected at five groundwater locations in Meander Z. Note that location names, not location identifiers (IDs), are used in the related publication Dewey et al. (2022). Both location IDs and names are included in data files. Files in this dataset include the main data files for each location zipped into a single folder (waterlevel_data.zip), an installation methods file describing sensor installation (InstallationMethods.csv), a file containing field metadata including GPS (Global Positioning System) coordinates and ground surface elevations (transducers_locations.csv). This dataset also includes a file-level metadata (flmd.csv) file that lists each file contained in the dataset with associated metadata and a data dictionary (dd.csv) file that contains column/row headers used throughout the files along with a definition, units, and data type. This dataset conforms to the ESS-DIVE hydrological reporting format. 2026-04-27 Update: The river water elevation data files (ER-MZR1.csv and ER-MZR2.csv) were corrected. The data for these two locations were inadvertently swapped in the original published data. This work was supported by the Watershed Function Science Focus Area at Lawrence Berkeley National Laboratory funded by the US Department of Energy, Office of Science, Biological and Environmental Research under Contract No. DE-AC02-05CH11231.

54 ENVIRONMENTAL SCIENCES↗

Belowground respiration, root traits, and soil characteristics of an East Tennessee deciduous forest, 2019-2020

This dataset contains empirical physiological, morphological, and chemical data of root systems, and elemental, nutrient content for soils collected on forty individuals of eight temperate tree species, between June 2019 and July 2020 at The University of Tennessee Forest Research Center and Arboretum in Oak Ridge, Tennessee. The project used a novel methodology to empirically derive estimates of the autotrophic and heterotrophic components of soil respiration in-situ. The project consists of two measurement approaches. The first set of measurements uses a standard approach for measuring specific root respiration on excised root systems. The second used “in-situ root trays” This dataset includes 10 data files in comma separate (*.csv) ASCII format. Data include measurements of leaf and root functional traits for excised root systems and for living root systems housed within in-situ root trays, data on soil carbon and nitrogen pools, in-situ measurements of soil moisture and temperature, data on soil respiration rates for in-situ root trays (both as soil mass-based fluxes, and soil-area based fluxes), and data on the geographic coordinates and tree sizes of study trees. Forty study trees of eight temperate tree species were studied (five individuals per species). Two in-situ root trays were installed per species, each housing one entire root system comprising < 3 root orders, and still being attached to the tree via transportive root. All respiration measurements were conducted with the Li-6800 portable photosynthesis system (Li-COR, Lincoln, NE, USA). Root respiration measurements of excised root tissues were made using the Li-6800 and the Walz 3010-GWK1 gas exchange chamber (Heinz Walz GmbH, Effeltrich, Germany). Root scan images were analyzed using WinRHIZO. These images are companion files to this dataset and are contained in two compressed (*.zip) folders. Additional metadata are provided: 10 data dictionaries and a file-level metadata file in comma separate (*.csv) format and a user guide in PDF (*.pdf) format.

EARTH SCIENCE > BIOSPHERE > VEGETATION > LEAF CHAR↗

Experimental test of model predictive control in a variable air volume system

Model predictive control (MPC) has been widely studied as a promising approach for improving energy efficiency and operational flexibility in buildings, yet its real-world performance for commercial variable air volume (VAV) systems remains insufficiently characterized. In particular, the impacts of model mismatch on control robustness, real-time computational burden, and device-level operation are rarely evaluated using long-term field data. Here, this study presents a comprehensive experimental evaluation of MPC applied to a full-scale VAV system in Oak Ridge National Laboratory’s Flexible Research Platform-2 building with constant cooling/heating temperature setpoints and no occupancy. The study offers three key advantages over existing work: (1) it uses a representative building in a full-scale experimental test, capturing realistic system dynamics and complexity; (2) it evaluates a relatively sophisticated MPC formulation using two different optimization solvers (Gurobi and PSO), fully accounting for computational complexity and methodological diversity; and (3) it systematically assesses potential negative impacts on various building devices, benchmark against a well-established baseline, ASHRAE Guideline 36 (G36). To isolate zone- and air-handling-unit–level supervisory control effects, the supply fan was operated with a fixed static pressure setpoint under all strategies, and the trim-and-response static pressure reset in G36 was not enabled. Results show that MPC maintained thermal comfort while improving energy efficiency. Abrupt solar radiation variations degraded performance. Computation times ranged from ∼1 s (Gurobi) to ∼ 70 s (PSO). Compared with G36, MPC achieves 33% energy savings and reduces median reheat coil output by approximately a factor of 5–10 for a representative cooling day under matched weather conditions. However, it increases the maximum discomfort deviation from 0.5 to 1°C and results in a 32% increase in staging frequency. In addition, PSO-based MPC introduced damper oscillations, also affecting actuator longevity.

ASHRAE guideline 36↗

Innovating the next generation of commercial smart building software

Nearly 30% of commercial building energy use is wasted due to equipment faults and HVAC controls problems. The result is increased emissions, compromised comfort and productivity, and less reliable coordination of building power needs with a clean grid. The energy impact alone represents $17 billion in potential savings. Today’s smart building software provides a robust solution to address these operational deficiencies. Energy management and information systems (EMIS) are saving up to 9% on average, with two-year paybacks. They are being incorporated into energy management processes, commissioning services, and utility programs. As effective as they are, two barriers prevent even deeper benefits; limited personnel to fix problems once they are identified, and the expense and time to manually implement changes in control systems. In partnership with the research community, the EMIS industry is developing new capabilities to overcome these barriers. Moving beyond siloed products for either fault detection and diagnostics, or optimal control, these new capabilities empower users to not only automatically identify faults, but also to push corrective action, and control improvements to their buildings. In this paper, several areas for enhancements are documented: ‘one-time’ correction of faults such as setpoints, schedules, and economizer lockouts; short-term active testing for automated proportional integral derivative (PID) loop tuning and functional testing; and continuous supervisory control for demand flexibility and year-round efficiency. Results are presented from a pair of partner implementations out of a dozen providers integrating these enhancements into their products, including field tests from across the country, and insights into operator acceptance and integration into operations and maintenance practices.

Casillas, Armando↗

Soil moisture and temperature from 2019 to 2024 along northeast- and southwest-facing hillslopes at the Lower Montane site in the East River Watershed, Colorado

Soil moisture, temperature, and electrical conductivity have been monitored at multiple depths (between 10 and 50 cm) at 4 locations along a northeast-facing slope and 3 locations on the opposite southwest-facing slope at the Lower Montane site in the East River Watershed, Colorado, from Oct 2019 to Oct 2024. The purpose of this data is to inform hydro-biogeochemical analyses for the Watershed Function Scientific Focus Area (SFA). Two locations on the northeast-facing slope were reinstalled in 2020 due to damage from wildlife, and thus data for these sites are provided in two distinct files. Overall, the data are reported in 9 CSV files containing the measurements, and the locations are provided in the Sensor_Location.csv file. There is a total of 10 *.csv data files and 3 *.csv metadata files. Older datasets associated with the northeast-facing slope are provided in another archive (see reference). These data products are part of the Watershed Function Scientific Focus Area collection effort to further scientific understanding of biogeochemical dynamics from genome to watershed scales. Feel free to contact the author with any questions or collaboration interests.

54 ENVIRONMENTAL SCIENCES↗

Towards yeast taxogenomics: lessons from novel species descriptions based on complete genome sequences

In recent years, ‘multi-omic’ sciences have affected all aspects of fundamental and applied biological research. Yeast taxonomists, though somewhat timidly, have begun to incorporate complete genomic sequences into the description of novel taxa, taking advantage of these powerful data to calculate more reliable genetic distances, construct more robust phylogenies, correlate genotype with phenotype and even reveal cryptic sexual behaviors. Furthermore, the use of genomic data in formal yeast species descriptions is far from widespread. The present review examines published examples of genome-based species descriptions of yeasts, highlights relevant bioinformatic approaches, provides recommendations for new users and discusses some of the challenges facing the genome-based systematics of yeasts.

59 BASIC BIOLOGICAL SCIENCES↗

Biogeochemistry of Pond B (Savannah River Site, South Carolina, USA): Water column and Sediments

Pond B at Savannah River Site (SRS, South Carolina) is a monomictic reservoir that received SRS R reactor cooling water from 1961–1964. Previous studies conducted between the 1980s–1990s on the water column and sediments of Pond B measured trace amounts of Pu (33 MBq 238Pu and 430 MBq 239,240Pu), 241Am, and 137Cs. Since then, the pond has been relatively isolated and the radionuclide concentrations have not been monitored over time. Herein, about 30 years after the last publication on Pond B, we are re-evaluating the geochemistry and radionuclide distribution within Pond B at five locations along a horizontal transect from the inlet to outlet. In addition, we are conducting the first analysis of the microbial community composition. This data package consists of water column measurements (1) using a multi-probe sonde, (2) plutonium isotopes and total concentrations, (3) total organic/inorganic carbon concentrations, (4) trace metals and major ions concentrations, and (6) microbial community composition. Sediment measurements include (1) plutonium isotopes and total concentrations and (2) microbial community composition.For sediment core and porewater, please see other Pond B data package (ess-dive-60d2352a4495472-20200615T203925174).The data in this package will be submitted for peer review in 2023.

54 ENVIRONMENTAL SCIENCES↗

SPRUCE Soil Volumetric Water Content in Experimental Plots, Marcell Experimental Forest, Minnesota, 2017-2025

This dataset contains soil volumetric water content (VWC) measurements from the Spruce and Peatland Responses Under Changing Environments (SPRUCE) Experiment. Measurements were made inside SPRUCE experimental plots in the S1 Bog at the US Forest Service Marcell Experimental Forest in northern Minnesota, USA from 2018-2025 (2018-06-14 to 2025-12-31). Observations were made with METER 10HS soil moisture sensors. To reduce bulk density related variability, 10HS sensors were placed inside mesh tubes filled with peat at a standard bulk density. The observations under standard bulk density represent relative differences in water content between hummock and hollow positions, and in response to experimental treatments. Productivity of peatlands, and their keystone species sphagnum, are highly dependent on water availability, which is affected by lateral inputs, precipitation, ground water depth and evapotranspiration. Knowledge of near surface and sphagnum water content is useful to understand peatland function. This dataset contains 8 data files in comma-separate values (.csv) format. Additional metadata are provided: one data dictionary and a file-level metadata file in comma-separate values (*.csv) format and a user guide in PDF (*.pdf) format.

Warren, Jeffrey [ORNL] (ORCID:0000000206804697)↗

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↗

Understanding the structure and mechanism of Na + diffusion in NASICON solid-state electrolytes and the effect of Sc- and Al/Y-substitution

NASICON (sodium superionic conductor) based ceramics are one of the most promising classes of solid-state electrolytes for all-solid-state batteries. However, the mechanism of sodium ion diffusion is not understood in great detail since there is still a discrepancy between reported average structure models, local structures, and the number and position of sodium sites. To close this gap, we investigate the underlying diffusion mechanism and structural changes governing the Na + transport in Na 3.4 Zr 2 Si 2.4 P 0.6 O 12 using quasielastic neutron scattering (QENS) and powder X-ray diffraction (XRD). In the temperature range from 298 K to 640 K, the correlations between structural changes of a monoclinic C2/c to rhombohedral R $\bar{3}$c phase transition and the result of ion diffusion are investigated. The analysis of the quasielastic neutron scattering data reveals two quasielastic components corresponding to the Chudley-Elliott jump-diffusion model. It clearly shows two different Na + diffusion processes, local and long-range, on two different time and length scales and allows calculations of their corresponding activation energies. Additionally, the effects of Sc 3+ and Al 3+ /Y 3+ aliovalent substitution of Zr 4+ ions on the crystal structure and Na + diffusion are also studied. We can distinguish a local, chain, and cross-chain diffusion mechanism based on correlated QENS and XRD comparison of relevant nearest crystallographic Na–Na distances. The results reveal that the Na + diffusion in these NASICONs is three-dimensional and can provide guidelines on how dopants and changes in the crystal structure can affect the Na + conductivity.

25 ENERGY STORAGE↗

A multimodal and integrated approach to interrogate human kidney biopsies with rigor and reproducibility: guidelines from the Kidney Precision Medicine Project

Comprehensive and spatially mapped molecular atlases of organs at a cellular level are a critical resource to gain insights into pathogenic mechanisms and personalized therapies for diseases. The Kidney Precision Medicine Project (KPMP) is an endeavor to generate three-dimensional (3-D) molecular atlases of healthy and diseased kidney biopsies by using multiple state-of-the-art omics and imaging technologies across several institutions. Obtaining rigorous and reproducible results from disparate methods and at different sites to interrogate biomolecules at a single-cell level or in 3-D space is a significant challenge that can be a futile exercise if not well controlled. Here we describe a “follow the tissue” pipeline for generating a reliable and authentic single-cell/region 3-D molecular atlas of human adult kidney. Our approach emphasizes quality assurance, quality control, validation, and harmonization across different omics and imaging technologies from sample procurement, processing, storage, shipping to data generation, analysis, and sharing. We established benchmarks for quality control, rigor, reproducibility, and feasibility across multiple technologies through a pilot experiment using common source tissue that was processed and analyzed at different institutions and different technologies. A peer review system was established to critically review quality control measures and the reproducibility of data generated by each technology before their being approved to interrogate clinical biopsy specimens. The process established economizes the use of valuable biopsy tissue for multiomics and imaging analysis with stringent quality control to ensure rigor and reproducibility of results and serves as a model for precision medicine projects across laboratories, institutions and consortia.

59 BASIC BIOLOGICAL SCIENCES↗

SEM petrography of dispersed organic matter in black shales: A review

Organic matter (OM)-hosted pores are important constituents of the pore system of black shales and play a crucial role in determining their methane adsorption capacity and porosity. OM-hosted pores are generally observed and described with scanning electron microscope (SEM) on Ar ion-milled surfaces. However, SEM imaging is not able to reliably distinguish OM types and relate the observed pores to specific macerals. Partly because of this inability to relate organic pores to macerals, the evolution of organic porosity during thermal maturation remains poorly understood. In this paper, we review the petrographic characteristics of dispersed organic matter (DOM) in black shales under the SEM. Organic petrographic classification of DOM developed for reflected-light microscopy is so far the most practical method when describing DOM in black shales under the SEM because this classification has information on the origin of DOM. Therefore, correlative microscopy (combination of reflected-light and electron microscopy) is the most effective method to identify both OM types and OM-hosted pores. This method, however, is not readily available to most researchers. Although identifying OM on the basis of SEM observations is a challenging task, it is achievable provided there is a good understanding of the studied shales, especially their thermal maturity and original OM composition. Therefore, the overall objective of this paper is to review petrographic characteristics of DOM in black shales under the SEM to provide some guidelines for identifying DOM from SEM observations. We also review factors that control the formation and preservation of OM-hosted pores. OM-hosted pores consist of primary and secondary organic pores. Primary organic pores are pores inherited from the biological structure of the original OM. Secondary organic pores develop during hydrocarbon generation and expulsion from oil-prone OM and are hosted by solid bitumen or pyrobitumen. The development of secondary organic pores is controlled by thermal maturity and OM type, and their preservation is subject to thermal maturity, OM content, and mineralogical composition. The presented view of the evolution of micropore and mesopore characteristics of OM with thermal maturity is based on data from the literature. The specific surface area and pore volume of OM in black shales follow a parabolic pattern with increasing thermal maturity (quantified via vitrinite reflectance, R o ). The initial increase reflects development of OM-hosted pores, and the subsequent decrease is due to denser stacking of aromatic units in the macromolecular structure of OM, with maximum values (specific surface area ~ 300 m 2 /g and pore volume ~ 0.3 cm 3 /g) reached at R o values in the 2.5-3.5% range. The contribution of OM-hosted pores to the pore characteristics of black shales depends on OM content, OM type, and thermal maturity.

03 NATURAL GAS↗

Groundwater and Surface Water Flow (GSFLOW) model files for the East River, Colorado

The data package contains model input files and executables for the East River, Colorado (750 km2) located in the headwaters of the Upper Colorado River Basin. The code applied is the U.S. Geological Survey (USGS) Groundwater and Surface Water Flow (GSFLOW) model. The model contains a 100-m grid resolution to represent topographic complexity and a daily timestep accounts for energy and water partitioning between the snowpack, vegetation, soil zone and bedrock. The land surface model is dynamically linked to a three-dimensional groundwater flow model that allows for streamflow gaining and losing conditions. The groundwater model accounts for nine stratigraphic units and extends 400 m below land surface. Using this modeling framework we explore historical water budgets (water year 1987-2022) and the influence of seasonal warming and associated mechanisms driving groundwater declines and streamflow loss. A Readme_062424.txt file provides instructions on how to download all files. Input and output files are provided for the historical simulation representative of water years 1987 to 2022 (i.e. baseline) and the all-year +4C warming scenario. Instructions are provided to run the seasonal warming scenarios with warming applied only to the autumn, winter, spring or summer months. Modeled output used in figures for Carroll et al., 2024 are also provided with metadata describing where these data were obtained. This dataset additionally includes a file-level metadata (flmd.csv) file that lists each file contained in the dataset with associated metadata; and a data dictionary (dd.csv) file that contains column/row headers used throughout the files along with a definition, units, and data type.Updated on 06-24-2024: The dataset was updated to include model outputs (updated base.zip and 4C.zip files), figure source files (Figure_Source_Files.zip), an updated Readme file (Readme_062424.txt), climate input files (climate_input_files.zip), and the adoption of ESS-DIVE File Level Metadata and CSV reporting formats (inclusion of flmd.csv and dd.csv files).

54 ENVIRONMENTAL SCIENCES↗