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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Thaw Transitions and Redox Conditions Drive Methane Oxidation in a Permafrost Peatland

Thawing permafrost, ground that has been frozen for 2 or more years, often results in wet conditions that promote the production of methane (CH 4 ). Methane is a greenhouse gas that is over 30 times more powerful than carbon dioxide at warming the atmosphere. Microorganisms called methanotrophs can consume a substantial portion of this CH 4 before it reaches the atmosphere, but the extent of this consumption is not well understood. Methanotrophs are affected by environmental conditions, such as oxygen availability, that change with permafrost thaw. We used laboratory experiments to measure how quickly methanotrophs consume CH 4 from sites within a permafrost peatland with little, intermediate, and full permafrost thaw. We found that CH 4 consumption increased as permafrost thawed and that sites transitioning between thaw stages had a different potential to consume CH 4 than intact and fully thawed sites. Methane consumption was also high in locations with low dissolved oxygen, which suggests that methanotrophs in these sites may tolerate low oxygen conditions in the field. We found that redox potential, a measurement that describes the tendency for a compound to be oxidized or reduced, was a strong predictor of CH 4 consumption in partially and fully thawed sites. Overall, these measurements highlight the potential for methanotrophs to mitigate CH 4 emissions in peatlands with thawing permafrost and provide new insights to modeling CH 4 dynamics across the full thaw gradient.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Dated soil C–N–P profiles, water quality, and chamber fluxes across Ohio and Michigan wetlands (2024–2025)

This dataset includes dated soil core chemistry (bulk density, phosphorus, nitrogen and carbon concentrations), water quality, and chamber flux measurements collected from wetlands in the Midwest United States—12 sites in Ohio, one site in Indiana, one site in Michigan—collected in the spring or summer of 2024 or 2025, all in (.csv) format. These data were generated to examine how wetland restoration, management activities, and time since restoration affect biogeochemical processes, carbon sequestration, nutrient accumulation, water quality, and greenhouse gas emissions. Specifically, these data aim to investigate how restored wetlands differ from natural wetlands in terms of carbon, nitrogen, phosphorus dynamics, as well as carbon dioxide and methane fluxes. Also included are surface and porewater quality parameters and chamber flux measurements across these different wetlands. Sampling was conducted at various sites representing a range of restoration stages, from about 4 years post-restoration up to 105 years post-restoration, and also includes a natural wetland used as a reference in Michigan. These data can be used to determine carbon sequestration rates, nutrient cycling, and to enhance our understanding of biogeochemical responses to wetland restoration in temperate ecosystems. This data package contains (1) a csv file (Water_Quality.csv) containing water quality data (dissolved organic carbon, total dissolved nitrogen, and temperature) organized by location; (2) a csv file (Soil_C_N_P_Seq.csv) containing carbon, nitrogen, and phosphorus concentrations at each soil level and time of each soil level, as well as their sequestration rates; (3) a csv file (CH4_CO2_Flux.csv) including methane and carbon dioxide fluxes that were measured with a chamber; (4) a file-level metadata (FLMD.csv) file that lists each file contained in the dataset with associated metadata; (5) a data dictionary (DD.csv) file that contains terms/column headers used throughout the files along with a definition, units, and data type; and (6) a locations metadata file (Location_metadata.csv).

Earth Science > Atmosphere > Atmospheric Chemistry↗
DOE OSTI2024

Continued Evaluation of the Use of a Raman Spectrometer for H-Canyon Dissolver Monitoring

Remote monitoring of dissolver activities in H-Canyon can help operators avoid delays associated with excessive levels of fuel fragments remaining after a run. SRNL has proposed that effective monitoring can be achieved by using a Raman spectrometer to measure NO 2 concentrations in the offgas stream sampled from the facility stack. Prior work (SRNL-STI-2021-00451) measuring the offgas from one dissolution batch of High Flux Isotope Reactor (HFIR) fuel suggested a relationship between %NO 2 levels and fragment height. Herein, we report the results of monitoring and analysis of the dissolution of four batches of Material Test Reactor (MTR) fuel. A rigorous quantitative relationship between %NO 2 measurements and fragment heights could not be established, due to high uncertainties associated with both measurements. Uncertainties with gas measurements are associated with the %NO 2 levels in the offgas being close to the detection limit for the analyzer. Alternative gas measurement strategies are discussed which could improve sensitivity and reduce uncertainty. Limitations to the precision of the probe measurements are also discussed. It is also noted that the offgas is an average of the products from simultaneous dissolution of elements in multiple wells. Detection of a high fragment height level in an individual well may be hindered by low levels in other wells.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2025

Intrabasin Comparison of the Microbiology and Geochemistry of Produced Fluid From Hydraulically Fractured Wells in the Permian Region

The Permian Basin is the highest producing oil reservoir in the United States. Hydrocarbon extraction methods in this region are often associated with frac hits, or interwell communication events where an established well is affected by the pumping of fracture fluid into a new well. Our previous work revealed a geochemical signal indicating the presence of frac hits in the Permian Basin. We returned to this area with the goal of expanding our understanding of subsurface interactions common in this region. To do so, we collected produced water from 25 unique sites across the Permian Basin, 10 of which had previously been characterized during an active frac hit. For each sample, we measured the pH, alkalinity, geochemistry, microbial load, and microbial community composition. Permian Basin produced water is characterized by higher sulfate and lower total dissolved solids (TDS) concentrations compared to other regions. Interestingly, wells impacted by frac hits have a geochemical profile that resembles that of fracture fluid, with both lowered sulfate and lowered TDS concentrations compared to unaffected wells. Due to the year-long recovery window between sample collection periods, we anticipate that all our data will be characterized by the typical high sulfate, low TDS concentrations.

geochemistry↗
DOE OSTI2022

Microbial Curing of Cement for Energy Applications

Rutgers University, Lawrence Livermore National Laboratory, and the University of Arizona executed this program over 36 months with a 4-Task Program: (M1)-Microbial Engineering (M2)-Microstructure Modelling, (M3) Cement and Concrete Formulation, (M4)-Techno-economic analysis (TEA) and lifecycle assessment (LCA). This program developed a new carbonate cement concrete manufacturing process called microbial curing (MBC). MBC utilizes in-situ microbial production of CO 2 that dissolves into pore-bound water to carbonate a cementitious material creating a bonding matrix of CaCO 3 and SiO 2 that hardens and densifies the material. This is the first work of this type where calcium silicate was used in microbial studies. All other work reported in the literature always used a soluble form of calcium. This final report describes the work done in the final quarter, the best procedures and results, and the final techno-economic and lifecycle analyses. This quarter, we cast and cured twenty-five (4”x8”) cylinder samples. The compressive strength, split tensile, Young’s modulus, chloride permeability, and creep measurements were performed. These measurements demonstrated that MBC of calcium silicate concrete exhibits scaling problems due to the escape of ammonia gas, a product of the microbial reaction to generate CO 2 . As curing proceeds, the ability for the gas to escape from within the cylinder is restricted by the outer cylindrical portions densifying, making the outer portion highly impermeable to gas flow. In contrast, the small samples cured are uniformly cured, forming materials whose mechanical properties are 7x better than the large samples. This problem needs to be solved before this technology can be commercialized. The techno-economic and lifecycle analyses indicate that the technology developed in this program exhibits a significant opportunity to reduce the cost of cement and CO 2 emissions associated with concrete, provided the curing issue associated with larger samples can be addressed.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Salts in Hot Water: Developing a Scientific Basis for Supercritical Desalination and Strategic Metal Recovery

Given the steady growth in world population and the ever-increasing fresh water demand, the only sustainable water supply option is desalination. Conceptually, desalination is very simple - just separate dissolved salts from water. While desalination research programs have existed since the 1960s and have resulted in a multitude of approaches, realizing affordable desalination has proven to be a challenge. Our goal is to meet this challenge using low cost heat sources to drive a liquid-discharge-free desalination process that can be co-mingled with the extraction of economically valuable co-products. High temperatures and pressures will be used to manipulate water’s properties, such as the dielectric constant, and hence its ability to solvate ions. Selective precipitation/recovery of valuable metal co-products creates new revenue streams (i.e., cost offsets). We will develop the scientific understanding necessary to control salt precipitation from supercritical seawater, inland brines, and water commonly co-produced with oil and gas. Atomistic simulations will be used to understand at a molecular level the changes in hydrogen bonding and ion solvation that occur as we increase the temperature and/or pressure and change the density and ion concentration. Our simulation results will also aid in the interpretation of experimental data and guide the development of applied thermodynamic models for engineering design calculations.

58 GEOSCIENCES↗
DOE OSTI2021

Ecological Dichotomies Arise in Microbial Communities Due to Mixing of Deep Hydrothermal Waters and Atmospheric Gas in a Circumneutral Hot Spring

Understanding the source and availability of energy capable of supporting life in hydrothermal environments is central to predicting the ecology of microbial life on early Earth when volcanic activity was more widespread. Little is known of the substrates supporting microbial life in circumneutral to alkaline springs, despite their relevance to early Earth habitats.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Irradiation of Sintered Mo Disks with Presence of Organic Impurities in He Gas Flow

Argonne National Laboratory (Argonne) is assisting NorthStar Medical Technologies in the development of a domestic supply of 99 Mo. Specifically, the present study focuses on the production of 99 Mo-feed solution used by the RadioGenix™ 99m Tc generator. During the target-irradiation phase of production, impurities can potentially be introduced into the feed, and can lead to disturbance of ligand- 99m Tc complexation chemistry and contamination of the final radiopharmaceutical that directly interacts with the patient. To address this issue, Argonne performed irradiations and chemical processing to identify whether the potential contamination of He flow with hydrocarbon oil during irradiation affects the radiochemical purity of the final K 2 MoO 4 (K 2 TcO 4 ) in 5M KOH solution. To mimic the conditions of real irradiation at NorthStar, Argonne used its electron linear accelerator and Van de Graaff facilities, heated the target and oil source to >800°C, and controlled oxygen in the presence of He during irradiation. Following irradiation, scanning electron microscopy (SEM) and carbon analysis (CA) were used to detect carbon contamination on the solid targets. The radiochemical purity of the dissolved targets was studied via thin-layer paper chromatography (TLC). As a result of these experiments, small regions of the surface of some irradiated disks were found to be high in carbon, but the total carbon content was still negligible in comparison to the reference sample, which had experienced no irradiation or contact with oil. The summarized results from the SEM, CA, and TLC tests lead to the conclusion that even an excess of oil and heating during irradiation do not affect the radiochemical purity of the final product.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2024

Interactive effects of salinity, redox, and colloids on greenhouse gas production and carbon mobility in coastal wetland soils

Coastal wetlands, including freshwater systems near large lakes, rapidly bury carbon, but less is known about how they transport carbon either to marine and lake environments or to the atmosphere as greenhouse gases (GHGs) such as carbon dioxide and methane. This study examines how GHG production and organic matter (OM) mobility in coastal wetland soils vary with the availability of oxygen and other terminal electron acceptors. We also evaluated how OM and redox-sensitive species varied across different size fractions: particulates (0.45–1μm), fine colloids (0.1–0.45μm), and nano particulates plus truly soluble (<0.1μm; NP+S) during 21-day aerobic and anaerobic slurry incubations. Soils were collected from the center of a freshwater coastal wetland (FW-C) in Lake Erie, the upland-wetland edge of the same wetland (FW-E), and the center of a saline coastal wetland (SW-C) in the Pacific Northwest, USA. Anaerobic methane production for FW-E soils were 47 and 27,537 times greater than FW-C and SW-C soils, respectively. High Fe 2+ and dissolved sulfate concentrations in FW-C and SW-C soils suggest that iron and/or sulfate reduction inhibited methanogenesis. Aerobic CO 2 production was highest for both freshwater soils, which had a higher proportion of OM in the NP+S fraction (64±28% and 70±10% for FW-C and FW-E, respectively) and organic C:N ratios reflective of microbial detritus (5.3±5.3 and 5.3±7.0 for FW-E and FW-C, respectively) compared to SW-C, which had a higher fraction of particulate (58±9%) and fine colloidal (19±7%) OM and organic C:N ratios reflective of vegetation detritus (11.4 ± 1.7). The variability in GHG production and shifts in OM size fractionation and composition observed across freshwater and saline soils collected within individual and across different sites reinforce the high spatial variability in the processes controlling OM stability, mobility, and bioavailability in coastal wetland soils.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Real-Time Elemental and Isotopic Measurements of Molten Salt Systems through Laser-Induced Breakdown Spectroscopy

Molten salt reactors are an emerging advanced nuclear reactor concept in which the fuel is dissolved into the working fluid in the form of a high-temperature molten salt. The complex, mobile, and corrosive nature of this fluid presents a fundamental challenge for analytical measurements. Tracking species throughout the reactor is important for ensuring proper operation. This article presents laser-induced breakdown spectroscopy (LIBS) used to monitor the elemental composition of a molten salt and corresponding hydrogen isotopic shifts in real-time. A NaNO 3 –KNO 3 eutectic salt was saturated with protium and deuterium gases, then the effluent aerosol stream formed using an argon sparging vessel was monitored with LIBS. This modular LIBS system permitted several spectrometers to be used simultaneously to capture high-resolution isotopic shifts and provide broadband elemental coverage. Further, the results exhibit how LIBS can be used to understand salt–gas chemical and physical interactions such as diffusion. Furthermore, LIBS’ broad elemental coverage can provide greater insight into the chemical reactions within the salt vessel such as the formation of water vapor by monitoring hydrogen and oxygen signatures simultaneously. Ultimately, this study demonstrates the analytical possibilities of LIBS for real-time monitoring of isotopes and elemental composition in molten salt systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Produced Water Desalination via Pervaporative Distillation

Herein, we report on the performance of a hybrid organic-ceramic hydrophilic pervaporation membrane applied in a vacuum membrane distillation operating mode to desalinate laboratory prepared saline waters and a hypersaline water modeled after a real oil and gas produced water. The rational for performing “pervaporative distillation” is that highly contaminated waters like produced water, reverse osmosis concentrates and industrial have high potential to foul and scale membranes, and for traditional porous membrane distillation membranes they can suffer pore-wetting and complete salt passage. In most of these processes, the hard to treat feed water is commonly softened and filtered prior to a desalination process. This study evaluates pervaporative distillation performance treating: (1) NaCl solutions from 10 to 240 g/L at crossflow Reynolds numbers from 300 to 4800 and feed-temperatures from 60 to 85 °C and (2) a real produced water composition chemically softened to reduce its high-scale forming mineral content. The pervaporative distillation process proved highly-effective at desalting all feed streams, consistently delivering <10 mg/L of dissolved solids in product water under all operating condition tested with reasonably high permeate fluxes (up to 23 LMH) at optimized operating conditions.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

A low power flexible dielectric barrier discharge disinfects surfaces and improves the action of hydrogen peroxide

There is an urgent need for disinfection and sterilization devices accessible to the public that can be fulfilled by innovative strategies for using cold atmospheric pressure plasmas. Here, we demonstrate a successful novel combination of a flexible printed circuit design of a dielectric barrier discharge (flex-DBD) with an environmentally safe chemical reagent for surface decontamination from bacterial contaminants. Flex-DBD operates in ambient air, atmospheric pressure, and room temperature without any additional gas flow at a power density not exceeding 0.5 W/cm 2 . The flex-DBD activation of a 3% hydrogen peroxide solution results in the reduction in the bacterial load of a surface contaminant of > 6log 10 in 90 s, about 3log 10 and 2log 10 better than hydrogen peroxide alone or the flex-DBD alone, respectively, for the same treatment time. We propose that the synergy between plasma and hydrogen peroxide is based on the combined action of plasma-generated OH · radicals in the hydrogen peroxide solution and the reactive nitrogen species supplied by the plasma effluent. A scavenger method verified a significant increase in OH · concentration due to plasma treatment. Novel in-situ FTIR absorption spectra show the presence of O 3 , NO 2 , N 2 O, and other nitrogen species. Ozone dissolving in the H 2 O 2 solution can effectively generate OH · through a peroxone process. The addition of the reactive nitrogen species increases the disinfection efficiency of the hydroxyl radicals and other oxygen species. Hence, plasma activation of a low concentration hydrogen peroxide solution, using a hand-held flexible DBD device results in a dramatic improvement in disinfection.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

WHONDRS Surface Water and Sediment Non-Purgeable Organic Carbon and FTICR-MS across Glacial Features in Svalbard 2021 (v3)

This dataset supports a broader study examining land-atmosphere gas exchange associated with permafrost and glaciers in Svalbard. The dataset provides geochemistry and organic matter characterization data generated from surface water and sediment. Samples were collected from 8 spatially diverse sites across central Svalbard and also from a more comprehensive temporal and spatial study within one glacial catchment area throughout one summer melt season. Related data were collected and will be published separately in collaboration with Yde and Kleber.This data package was originally published in September 2022. It was updated in March 2023 (v2; new and modified files), and July 2025 (v3; modified files). See the change history section in the readme for 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 is comprised of one main data folder containing (1) file-level metadata; (2) data dictionary; (3) field metadata; (4) dissolved organic carbon (DOC; measure as non-purgeable organic carbon; NPOC); (5) surface water sampling protocol; (6) sediment extraction protocol; (7) readme; (8) methods codes; (9) international generic sample number (IGSN) mapping file; and (10) folder of high resolution characterization of organic matter via 7 and 12 Tesla (7T and 12T) Fourier transform ion cyclotron resonance mass spectrometry (FTICR-MS) generated through the Environmental Molecular Sciences Laboratory (EMSL; https://www.pnnl.gov/environmental-molecular-sciences-laboratory). The FTICR folder contains two subfolders containing the 7T and 12T .xml data files and another subfolder containing instructions for using Formularity (https://omics.pnl.gov/software/formularity) and an R script to process the data based on the user's specific needs. All files are .csv, .pdf, .R, .ref, or .xml.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Intrabasin Comparison of Produced Fluid From Hydraulically Fractured Wells in the Permian Region

The Permian Basin is the highest producing oil and gas reservoir in the United States. Hydrocarbon extraction methods in this region are often associated with frac hits, or interwell communication events where an established well is affected by the pumping of fracture fluid into a new well. Our previous work revealed a unique geochemical signal indicating the presence of frac hits in the Permian Basin. We returned to this area with the overall goal of expanding our understanding of the microbial and geochemical dynamics common in this region. To do so, we collected produced water from 25 unique sites across the Permian Basin, 10 of which had previously been characterized during an active frac hit with the rest being novel. For each sample, we measured the pH, alkalinity, geochemical composition, microbial load (qPCR), and microbial community composition (16S rRNA sequencing). Permian Basin produced water is characterized by higher sulfate and lower total dissolved solids (TDS) concentrations compared to other regions. Interestingly, wells impacted by frac hits have a geochemical profile that resembles that of fracture fluid, with both lowered sulfate and lowered TDS concentrations compared to unaffected wells in this region. Due to the year-long recovery window between sample collection periods, we anticipate that all of our data will be characterized by the typical high sulfate, low TDS concentrations.

environmental microbiology↗
NASA NTRS1991

The formation of peroxonitrites and oxygen on Mars

When Martian regolith samples are moistened with water, a strong oxidant and oxygen gas are released. The many possible oxidants which have been suggested as present, including superoxide (O2(-)) hydrogen peroxide (H2O2(-)), and manganese (IV) oxide (MnO2), as well as peroxonitrite (ONOO(-)), can be distinguished by their ability to account for the numerous observations of the Viking Labelled Release (LR) and Gas Exchange (GEX) experiments. The magnitudes, kinetics, and heat labilities of the LR experiments and the magnitudes and heat labilities of the GEX experiments have been quantitatively replicated with peroxonitrites. Further, it is to be expected from information about the photochemistry of nitrogen in the atmosphere, the calculated fluxes of the NO(x) to the surface, the known reactions of NO(x) with carbonates to produce nitrates and photolysis studies of nitrates, that peroxonitrites are present on Mars. However, considerable uncertainty has existed about the form in which oxygen is stored in photolyzed nitrate crystals. Models have ranged from micropores of O2 to chemically bound oxygen as peroxonitrite (O2NOO(-)), as well as peroxonitrite. Studies of the solution chemistry and solid state photochemistry were completed, which show that much of the oxygen evolved on wetting comes from thermal breakdown of peroxonitrite after it is dissolved. A chemical model is developed for the photochemical processes occurring during UV irradiation of solid nitrates which resolves the several contradictory models discussed in the literature in recent years.

Plumb, Robert C.↗
DOE OSTI2020

Effects of bubbles on the electrochemical behavior of hydrogen-evolving Si microwire arrays oriented against gravity

The size-distribution, coverage, electrochemical impedance, and mass-transport properties of H 2 gas-bubble films were measured for both planar and microwire-array platinized n + -Si cathodes performing the hydrogen-evolution reaction in 0.50 M H 2 SO 4 (aq). Inverted, planar n + -Si/Ti/Pt cathodes produced large, stationary bubbles which contributed to substantial increases in ohmic potential drops. In contrast, regardless of orientation, microwire array n + -Si/Ti/Pt cathodes exhibited a smaller layer of bubbles on the surface, and the formation of bubbles did not substantially increase the steady-state overpotential for H 2 (g) production. Experiments using an electroactive tracer species indicated that even when oriented against gravity, bubbles enhanced mass transport at the electrode surface. Microconvection due to growing and coalescing bubbles dominated effects due to macroconvection of gliding bubbles on Si microwire array cathodes. Electrodes that maintained a large number of small bubbles on the surface simultaneously exhibited low concentrations of dissolved hydrogen and small ohmic potential drops, thus exhibiting the lowest steady-state overpotentials. The results indicate that microstructured electrodes can operate acceptably for unassisted solar-driven water splitting in the absence of external convection and can function regardless of the orientation of the electrode with respect to the gravitational force vector.

25 ENERGY STORAGE↗
DOE OSTI2023

Novel Geochemistry Determined from High P-T Simulation Experiments of HFTS 2

A standard method in unconventional oil and gas production is the process of hydraulic fracturing followed by a shut-in period, during which the fracture fluid remains pressurized in the reservoir for up to three weeks before production begins. Despite this widely used process, very little is known about what occurs in the reservoir during this shut-in process. In order to properly delineate potential reservoir reactions that may occur during shut-in that would lead to corrosion and scaling events, experiments were conducted in high pressure, high temperature reactors to simulate conditions of the Wolfcamp Formation in the Delaware Basin. Experimental design allowed the assessment of the effect of proppant, microbiology, and time on the mineralogy and fluid chemistry in the reservoir. Results suggest the biggest impact on fluid chemistry and shale mineralogy during shut-in is time. Analyses demonstrate dissolution of the shale material, with maximum dissolved ions occurring after 7 days of the shut-in period. After 21 days, results suggest precipitation occurs. The Delaware Basin is demonstrated to be high in sulfate content, which further increases in the fluid due to dissolution reactions during shut-in. The pressure vessel experiments suggest there was no significant contribution to reactions from microbiology during the shut-in period. However, early production samples demonstrate a significant selection of the microorganism Caminicella, a genus of which has previously been correlated to corrosion and sulfide production. Results suggest shut-in conditions may provide high sulfate concentrations that could later be utilized by a shifted microbial community to drive potential well infrastructure failure. This is the first study to incorporate microbiology, mineralogy, and fluid chemistry to investigate the fundamental geochemical reactions that occur during shut-in and early phase production of the Delaware Basin. Results from this study can complement observations from the Hydraulic Fracture Test Site 2 observations.

Gulliver, Djuna↗
DOE OSTI2025

2D reactive transport model of shale chemical weathering and biogeochemical fluxes along a mountainous hillslope, East River Watershed, Colorado: Input files and simulation results

This data package contains input files and simulation results for a two-dimensional (2D) reactive transport model used to quantitatively analyze the coupled hydrological and biogeochemical processes governing shale weathering and associated biogeochemical fluxes under realistic environmental conditions in the high-elevation East River Watershed. These data support the conclusions presented in Stolze et al. (Water Resources Research, under review), "Model-based interpretation of solute exports and carbon partitioning during shale weathering in a mountainous hillslope". The model simulates atmospheric-subsurface gas exchange, subsurface water flow, and shale weathering processes under dynamic, year-scale conditions along a shale-underlain hillslope located in the East River watershed. The simulations were performed using the PFLOTRAN flow and reactive transport code and executed on the Perlmutter supercomputer to leverage its large-scale parallel computing capabilities. The data package contains two zipped folders, "model_input_files" and "simulation_results", and one readme.txt file. "model_input_files" contains the necessary input files to run the calibrated base-base model presented in Stolze et al. (Water Resources Research, under review). "simulation_results" contains a single hdf5 file ("Output_2D_hillslope_model.h5") which includes the results of simulation performed using the base-case model. This file can be opened with HDFView 3.1.4, Python, or MATLAB. "readme.txt" contains relevant information about the base-case model and provides guidelines on how to run the associated input files provided in the folder "model_input_files". Furthermore, readme.txt provides information regarding the model results provided in "Output_2D_hillslope_model.h5" such as matrix dimensionality and output units. Field datasets used to evaluate model performance were collected at three monitoring wells located along a hillslope transect (PLM1, PLM2, and PLM3). Dissolved ion concentration data were collected from November 2016 to October 2021 for Ca, Mg, DIC, Na, K, SO4 (Dong et al., 2025 - dic_npoc_data_2014_2024.zip - DOI:10.15485/1660459; Williams et al., 2025 - anion_data_2014_2024.zip - DOI:10.15485/1668054; Dong et al., 2025 - cation_data_2014_2024.zip - DOI:10.15485/1668055). Note that we used the files named er_PLM1_xx_yy, er_PLM2_xx_yy, and er_PLM3_xx_yy where xx stands for the name of the aqueous species and yy stands for the depth where the measurements were performed. Soil water content ([0 - 1] m) and water table depth were collected from November 2016 to October 2021 (Wan et al., 2024 - Dynamic_water_table__depthsFig2b.csv and Soil_water_content_Fig4e.csv - DOI:10.15485/2322567). Gaseous CO2 concentration were collected from October 2020 to December 2021(Wan et al., 2024 - Soil_CO2_concentrations_Fig4h.csv - DOI:10.15485/2322567) Gaseous CO2 flux from the subsurface to the atmosphere were collected in the vicinity of PLM2 from October 2019 to May 2022 (Wu et al., 2025). Soil microbial biomass concentration was measured from August 2016 to June 2017 (Sorensen et al., 2019 - 2017_East_River_Pumphouse_Microbial_Biomass__1_.csv - DOI:10.15485/1577267) All field data are published as CSV files compatible with Microsoft Excel, MATLAB, and Python, or as text files. The coordinates of the monitoring wells and the CO2(g) flux sensor in the coordinate system WGS84 are: -PLM1: [38.9197710 ; -106.9492750] -PLM2: [38.9201580 ; -106.9487170] -PLM3: [38.9207843 ; -106.9483668] -PLM4: 38.9210060 ; -106.9479528] -CO2(g) flux sensor: [38.9199180 ; -106.9489906] ------------------------------------------------------------------------------------------- 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. This research used resources of the National Energy Research Scientific Computing Center (NERSC), a Department of Energy User Facility using NERSC award BER-ERCAP 23980, BER-ERCAP 28550, and BER-ERCAP 33789.

54 ENVIRONMENTAL SCIENCES↗