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

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

doi:10.15485/3005940

Title: 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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Abstract

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 runmore »« less

Authors:

;

; Beutler, Curtis; Newman, Alexander;

Lawrence Berkeley National Laboratory
Rocky Mountain Biological Laboratory

Publication Date:: Tue Dec 16 04:00:00 UTC 2025

DOE Contract Number:: AC02-05CH11231

Research Org.:: Watershed Function SFA

Sponsoring Org.:: U.S. DOE > Office of Science > Biological and Environmental Research (BER)

Subject:: 54 ENVIRONMENTAL SCIENCES; AQUEOUS CONCENTRATION; BIOMASS CONCENTRATION; CARBON; DARCY VELOCITY; ESS-DIVE File Level Metadata Reporting Format; ESS-DIVE Model Data Archiving Guidelines; GAS CONCENTRATION; HILLSLOPE; LIQUID SATURATION; MINERAL CONCENTRATION; MINERAL REACTION RATE; POROSITY; REACTIVE TRANSPORT MODELING; SHALE; WEATHERING

OSTI Identifier:: 3005940

DOI:: https://doi.org/10.15485/3005940

Citation Formats


                    Stolze, Lucien, Dipankar, Dwivedi, Steefel, Carl, Molins, Sergi, Dong, Wenming, Beutler, Curtis, Newman, Alexander, and Williams, Kenneth. 2D reactive transport model of shale chemical weathering and biogeochemical fluxes along a mountainous hillslope, East River Watershed, Colorado: Input files and simulation results.  United States: N. p., 2025. 
        Web.  doi:10.15485/3005940.

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                    Stolze, Lucien, Dipankar, Dwivedi, Steefel, Carl, Molins, Sergi, Dong, Wenming, Beutler, Curtis, Newman, Alexander, & Williams, Kenneth. 2D reactive transport model of shale chemical weathering and biogeochemical fluxes along a mountainous hillslope, East River Watershed, Colorado: Input files and simulation results.  United States.  doi:https://doi.org/10.15485/3005940

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                    Stolze, Lucien, Dipankar, Dwivedi, Steefel, Carl, Molins, Sergi, Dong, Wenming, Beutler, Curtis, Newman, Alexander, and Williams, Kenneth. 2025.  
"2D reactive transport model of shale chemical weathering and biogeochemical fluxes along a mountainous hillslope, East River Watershed, Colorado: Input files and simulation results".  United States.  doi:https://doi.org/10.15485/3005940.  https://www.osti.gov/servlets/purl/3005940. Pub date:Tue Dec 16 04:00:00 UTC 2025

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@article{osti_3005940,

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

  author       = {Stolze, Lucien and Dipankar, Dwivedi and Steefel, Carl and Molins, Sergi and Dong, Wenming and Beutler, Curtis and Newman, Alexander and Williams, Kenneth},

  abstractNote = {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.},

  doi          = {10.15485/3005940},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Dec 16 04:00:00 UTC 2025},

  month        = {Tue Dec 16 04:00:00 UTC 2025}

}

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DOI: https://doi.org/10.15485/3005940

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