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

Waiting for the snow to melt…

Creators: Lucien Stolze ORCID, Dwivedi Dipankar, Carl Steefel ORCID, Sergi Molins ORCID, Wenming Dong ORCID, Curtis Beutler ORCID, Alexander Newman, Kenneth Williams

Year: 2025

DOI: 10.15485/3005940

License: CC-BY 4.0

Location: The East River (ER) is a snow‐dominated, headwater basin of the Upper Colorado River Basin (UCRB) located in the western United States. The ER is the designated testbed of Lawrence Berkeley National Laboratory and SLAC Accelerator Laboratory's Watershed Function Scientific Focus Area (WFSFA). This portion of the ER watershed contains the project-defined boundaries of East River, Washington Gulch, Slate River, and Coal Creek, as described in the location metadata. Through WFSFA, observational networks have been established to measure stream discharge and precipitation chemistry. The ER is considered representative of many snow‐dominated headwaters of the Rocky Mountains. The study domain encompasses nearly 85 square km, a 1.4‐km vertical drop in elevation (4,120 to 2,760 m) and pristine alpine, subalpine, montane, and riparian ecosystems. The ER contains high‐energy mountain streams to low‐energy meandering floodplains and is eroding primarily into the Cretaceous, carbon‐rich, marine shale of the Mancos Formation. This data package contains geographic metadata for specific observation points throughout the watershed. Additional metadata on specific locations within the watershed are provided in the following related data package: Varadharajan C. et al. (2025) doi:10.15485/1660962

Temporal extent: 2016-11-01 to 2021-10-01

Bounding box: 38.820°N to 39.033°N, -107.120°W to -106.880°W

Publisher: ESS_DIVE

Tags: WEATHERING, SHALE, REACTIVE TRANSPORT MODELING, HILLSLOPE, CARBON, ESS-DIVE File Level Metadata Reporting Format, ESS-DIVE Model Data Archiving Guidelines, CATEGORICAL:NONE LIQUID SATURATION, DARCY VELOCITY, MINERAL CONCENTRATION, AQUEOUS CONCENTRATION, BIOMASS CONCENTRATION, GAS CONCENTRATION, MINERAL REACTION RATE, POROSITY, Alpine & Subalpine Ecology, Hydrology & Watersheds, Snow & Ice, Groundwater, Geology & Tectonics, Soil Science, Weather & Atmospheric Science, Biogeochemical Cycling, Mining & Mineral Resources, Community Planning, Field Methods & Monitoring, Data Science & Modeling, Gunnison Basin, Research Programs

Description

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.

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

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Model-based interpretation of solute exports and carbon partitioning during shale weathering in a mountainous hillslope