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DOE OSTI2023

Innovative Strategies for Long-Term Monitoring of Complex Groundwater Plumes at DOE’s Legacy Sites (Workshop Report)

Most remaining Department of Energy (DOE) sites will require extended periods of institutional control, especially at complex groundwater sites where attenuation-based strategies have been implemented to facilitate closure. The current practice of monitoring—obtaining and analyzing contaminant concentration in groundwater samples at numerous wells—will account for a large portion of the projected life-cycle at these DOE sites unless a new approach is adopted. State-of-the-art technologies are being developed, including in situ sensors, geophysics, radiation mapping, numerical modeling and AI/ML. These technologies can optimize monitoring strategies in space and time, provide spatially extensive information at vulnerable regions and/or provide more continuous monitoring at lower cost. As part of DOE’s Office of Environmental Management (DOE-EM’s) efforts to advance long-term monitoring systems, an in-person/virtual hybrid workshop was hosted by Savannah River National Laboratory (SRNL) on January 24 and 25, 2023, in Augusta, Georgia. Because DOE-EM’s complex sites will eventually be transferred to DOE’s Office of Legacy Management (DOE-LM), representatives of DOE-LM were important participants in the workshop. The purpose of the workshop was to identify challenges and opportunities for deploying advanced technologies for long-term monitoring at DOE sites. The key questions during the workshop were: 1) the regulatory acceptance of replacing a process that traditionally has used laboratory sampling and analysis of groundwater samples, and 2) the application of this strategy to the southwestern arid sites that include many of the remaining DOE-EM and DOE-LM complex groundwater plumes. Characteristics common to most arid sites present both limitations and opportunities for advanced technologies. DOE-EM has funded a National Laboratory team from SRNL, Lawrence Berkeley National Laboratory (LBNL), and Pacific Northwest National Laboratory (PNNL) to establish the overarching framework of long-term monitoring by systematically combining advanced hardware and software technologies. This project is titled “Advanced Long-Term Environmental Monitoring Systems (ALTEMIS)” and is sponsored by the DOE-EM Technology Development Program. The multi-laboratory team is currently developing and testing innovative monitoring strategies, including the use of in situ groundwater sensors, geophysics, drone/satellite-based remote sensing, reactive transport modeling, and artificial intelligence/machine learning (AI/ML). The project’s demonstration testbed is at the Savannah River Site (SRS) F-Area Seepage Basins, where a well-characterized complex groundwater plume composed of uranium and other radionuclides is in the latter stages of remediation. The workshop included more than 70 participants, presentations, a field visit to F-Area, breakout working groups, and large group discussion. Participants developed recommendations on five topics: in situ sensors, spatially integrative tools, challenges to regulatory acceptance, AI/ML strategies, and transitioning sites to DOE-LM.

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

Multiple RGB ortho-mosaics and digital surface models in 2017 and 2018 across the Lower Montane site in the East River Watershed, Colorado

Aerial imagery was collected at the Lower Montane site (Pumphouse) in the East River Watershed, Colorado during the spring, summer, and fall seasons of 2017 and 2018 to improve the understanding of seasonal vegetation dynamics and their drivers. The datasets include Red-Green-Blue (RGB) ortho-mosaics and digital surface models (DSMs) inferred from the Unoccupied Aerial System (UAS) acquired aerial RGB imagery for June 3, June 19, July 7, and August 14, 2017, and for March 14, April 26, June 1, June 18, July 6, and August 7, 2018. Real-Time Kinematic Global Positioning System (RTK-GPS) surveyed Ground control points (GCPs) were used to increase the reconstruction accuracy. The reconstructed RGB mosaics and DSMs have been trimmed to cover a similar spatial domain. The accuracy of the RGB mosaics is considered high (~10 cm). DSM accuracy is highest (~10 cm) where sufficient GCPS are available, and more difficult to assess elsewhere (see reconstruction reports for uncertainty estimates). The dataset includes a total of 20 GeoTIFF (.tif) files, 10 PDF (.pdf) files, 3 data CSV (.csv) files, and 2 metadata CSV (.csv) files. Feel free to contact the authors with any questions or collaboration interests.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↗
DOE OSTI2022

CCUS deployment under the U.S. 45Q tax credit and adaptation by other North American Governments: MARKAL modeling results

In 2018, U.S. Congress passed the Bipartisan Budget Act, known as 45Q [H.R. 3761], expanding the corporate income tax credit for carbon capture utilization and storage (CCUS). 45Q provides a performance-based tax credit for carbon capture projects of $30/ton of carbon dioxide (CO 2 ) (tCO 2 ) for anthropogenic CO 2 going to enhanced oil recovery (EOR), and $50/tCO 2 if going to straight storage. There are several conditions; for example, there is a 12-year time limit on tax credits for a new plant that commences construction before 2024 [H.R. 3761]. Here, this study aims to test the incremental impact of the 45Q tax credits on CCUS deployment, CO 2 -EOR, and power generation technological changes for North American (the United States, Canada, and Mexico) long-term energy system development. The scenario results show that offering a 12-year CO 2 storage subsidy provides the motivation needed for CCUS investment during the 12-year subsidy period, and the benefits of such investment can be sustained over the 40-year lifetime under CO 2 taxation. The modeling results show that carbon capture generation replaces uncontrolled fossil-fueled power, not new or existing renewables, so power generation and corresponding emission reductions from renewables remain unaffected by the availability of 45Q in the United States. Our scenario with CCUS technological learning indicates that CCUS could play a very important role under stringent environmental constraints. Thus, accelerated support and funding for the large-scale CCUS demonstrations is important for the execution of both short- and long-term climate mitigation goals. Given the significant role of the United States, Canada, and Mexico on the world energy system, our results represent an important contribution to the study of global energy trends.

42 ENGINEERING↗
DOE OSTI2023

Utah FORGE 5-2557: Fluid and Temperature in Fracture Mechanics and Coupled THMC Processes - Workshop Presentation

This is a presentation on the Role of Fluid and Temperature in Fracture Mechanics and Coupled Thermo-Hydro-Mechanical-Chemical (THMC) Processes for Enhanced Geothermal Systems project by Purdue University, presented by Distinguished Professor of Physics & Astronomy, Laura J. Pyrak-Nolte. The project's objective was to develop and validate a macroscopic model that accounts for local deformation/frictional behavior, seismic/aseismic behavior, chemical reactions, and determine the adequacy of classic Coulomb failure vs. rate-and-state friction. This presentation was featured in the Utah FORGE R&D Annual Workshop on September 8, 2023. The workshop provided a valuable opportunity to explore the progress made in each of the 17 Research and Development projects funded under Solicitation 2020-1 which aim to enhance our understanding of the crucial factors influencing the development of Enhanced Geothermal Systems (EGS) reservoirs and resources.

15 GEOTHERMAL ENERGY↗
DOE OSTI2021

The fortedata R package: open-science datasets from a manipulative experiment testing forest resilience

The fortedata R package is an open data notebook from the Forest Resilience Threshold Experiment (FoRTE) – a modeling and manipulative field experiment that tests the effects of disturbance severity and disturbance type on carbon cycling dynamics in a temperate forest. Package data consist of measurements of carbon pools and fluxes and ancillary measurements to help analyze and interpret carbon cycling over time. Currently the package includes data and metadata from the first three FoRTE field seasons, serves as a central, updatable resource for the FoRTE project team, and is intended as a resource for external users over the course of the experiment and in perpetuity. Further, it supports all associated FoRTE publications, analyses, and modeling efforts. This increases efficiency, consistency, compatibility, and productivity while minimizing duplicated effort and error propagation that can arise as a function of a large, distributed and collaborative effort. More broadly, fortedata represents an innovative, collaborative way of approaching science that unites and expedites the delivery of complementary datasets to the broader scientific community, increasing transparency and reproducibility of taxpayer-funded science. The fortedata package is available via GitHub: https://github.com/FoRTExperiment/fortedata (last access: 19 February 2021), and detailed documentation on the access, used, and applications of fortedata are available at https://fortexperiment.github.io/fortedata/ (last access: 19 February 2021). The first public release, version 1.0.1 is also archived at https://doi.org/10.5281/zenodo.4399601 (Atkins et al., 2020b). All data products are also available outside of the package as .csv files: https://doi.org/10.6084/m9.figshare.13499148.v1 (Atkins et al., 2020c).

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Collaborative Proposal: Improving Understanding of the Internal Structure and Dynamics of Deep Convection Using ARM Observations and Large Eddy Simulations (Final progress report)

This is the final technical report for the DOE Atmospheric System Research funded project entitled "Collaborative Proposal: Improving Understanding of the Internal Structure and Dynamics of Deep Convection Using ARM Observations and Large Eddy Simulations". This project addressed several science questions related to the structure and behavior of deep convective clouds in the atmosphere. It applied knowledge gained from this work to improve the deep cumulus convection parameterization in the Community Earth System Model (CESM). Specific outcomes related to the project include an improved understanding of: (1) how convective cloud environments regulate the size of thermals reaching the upper troposphere, and hence the shallow-to-deep convective transition; (2) the role of dynamic pressure forcing in thermal and convective cloud evolution; and (3) the role of vertical wind shear on the behavior of moist thermals and the transition from shallow to deep convection. Although the primary motivation of this project was to improve basic understanding of thermal dynamics in atmospheric convection, an important component of this work was using this improved understanding to modify the representation of entrainment and vertical velocity profiles in the Zhang-McFarlane cumulus parameterization used in CESM. This work also had a strong observational component, with analyses of Atmospheric Radiation Measurement (ARM) observations to characterize thermal characteristics and behavior. Observations collected during the ARM-supported CACTI field project were used with high-resolution simulations to explore environmental controls on deep convection initiation. Data from the ARM-supported MC3E field project were also used to evaluate the representation of updraft vertical velocities in the Zhang-McFarlane cumulus parameterization. This project directly supported the training of two post-doctoral researchers and led to 16 peer-reviewed published papers.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Summary of Work on a Software Adapter for Project Requirements and MBSE

The National Reactor Innovation Center (NRIC) has funded the development of a digital pipeline to pull a project’s requirements from IBM’s Rational Dynamic Object Oriented Requirements System (DOORS), save them to Deep Lynx, then push them into the corresponding project in Innoslate. These utilities are accessible from a web browser and allow a project’s functional and business requirements to be tied to its tree of model-based systems engineering (MBSE) data.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2024

Organisation of Diverse Mechanisms of Secondary Ice Production among Basic Convective and Stratiform Cloud-types

This 3-year DoE-funded joint project had the over-arching aim of understanding how ice is initiated in clouds of various types. Focus was given to processes of fragmentation of pre-existing ice, which can occur in positive feedback loops (‘ice multiplication’). A basic question to address was which fragmentation processes prevail in which basic cloud-types. The approach was to use cloud models and field observations, while pioneering our own lab observations of ice initiation to break the deadlock from the past lack of lab observations. Historically, the tendency of the cloud physics community to avoid doing lab observations has allowed a vast gap in knowledge about ice initiation to persist for decades. During the first part of the project, new formulations were created to treat two overlooked types of fragmentation of ice. First, sublimational breakup of ice was treated based on a theoretical formula that we fitted to a pooled dataset of lab observations published previously in the literature. Second, a new mode of fragmentation of freezing raindrops was treated, which involves a supercooled drop being hit by a more massive ice particle. Some of the secondary droplets from the impact freeze. This work was done at Manchester University by Co-I Connolly. Then during the second part, both formulations were implemented in our ‘aerosol-cloud model’ (AC). AC has a hybrid bin/bulk microphysics scheme, and now represents four processes of SIP. The accuracy of AC was evaluated for four cases typifying four basic cloud-types: slightly cold-based stratiform cloud and cold-, warm- and very warm-based convective clouds. We discovered that the warmth of cloud-base, especially in the tropics, promotes SIP processes of raindrop-freezing fragmentation and rime-splintering, and surprisingly, sublimational breakup too. It was found that breakup in ice-ice collisions is ubiquitous. Finally, a portable laboratory chamber was constructed at Lund and deployed in northern Sweden to observe breakup in graupel-snow collisions outdoors. This was seen to be even more prolific than treated in our 2018 formulation. Papers describing results are either published or soon to be published.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Chlorine Nuclear Data Evaluation Aided Through New LANSCE Measurements

The collaboration between the Los Alamos National Laboratory Neutron Science Center (LANSCE) and TerraPower LLC enables the enhanced understanding of fast spectrum critical systems consisting of chlorine. Specifically, TerraPower is interested in updating the nuclear data for the stable isotopes of chlorine, 35 Cl and 37 Cl, because these nuclides are the primary constituents of the chloride fuel salt in the Molten Chloride Reactor Experiment (MCRE), for which TerraPower is leading the design. The Cooperative Research and Development Agreement (CRADA) between the parties is funded by DOE’s Office of Nuclear Energy’s Gateway for Accelerated Innovation in Nuclear (GAIN) initiative to provide the nuclear community with access to the technical, regulatory, and financial support necessary to motivate innovative nuclear reactor technologies toward commercialization. New measurements of 35 Cl(n,p total ) and 35 Cl(n,α total ) were completed at LANSCE to constrain the reaction theory models that are used to generate the updated evaluations. The updated evaluations were then tested across the sensitivities of the MCRE by TerraPower to provide direct feedback to the evaluation for application specific sensitivities.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2023

System Analysis Support of Consent-Based Siting Efforts - 23400

To better enable informed decision-making regarding the back end of the nuclear fuel cycle, the Integrated Waste Management (IWM) program within the U.S. Department of Energy, Office of Nuclear Energy (DOE-NE) has been sponsoring the development and application of system analysis tools capable of analyzing various system options for the management of spent nuclear fuel (SNF) and high-level radioactive waste. With these tools, integrated waste management system (IWMS) architecture analyses are being conducted to support the future deployment of a comprehensive nuclear waste management system that considers all major back-end aspects of the nuclear fuel cycle (i.e., transportation, storage, and disposal). System analyses and assessments typically use these modeling and simulation tools to investigate things like the implications of changes in various assumptions and parameters such as acceptance rates, receipt logic, facility capacities and capabilities, use of standardized canisters, and different assumed system operation start dates. Some example system analysis results have been published previously. With the passage of the consolidated appropriations acts for fiscal years 2021 and 2022, Congress provided funding and direction for the DOE to move forward with interim storage to support near-term action in managing the nation’s SNF as an important component of an IWMS. Consent-based siting is a phased, adaptive, and collaborative approach to siting facilities that focuses on the needs and concerns of people and communities. Communities participate in the siting process by working carefully through a series of phases and steps with the DOE (as the implementing organization). Each step and phase helps a community determine whether and how hosting a facility to manage SNF is aligned to the community’s goals. By its nature, a consent-based siting process must be transparent, flexible, adaptive, and responsive to community concerns. Thus, the phases and steps are intended to serve as a guide, not a prescriptive set of instructions. System analysis research analysts interface with DOE’s consent-based siting for a federal interim storage program and can perform preliminary system analyses as requested to support various aspects of the consent-based siting team’s work. This paper provides an overview of IWM program’s system analysis activities that support the ongoing consent-based siting process. The questions that decision-makers, planners, communities, and stakeholders might have during the consent-based siting process are similar to questions that have been explored by system analysts previously. Specifically, this paper discusses work that will inform consent-based siting efforts in the areas of community impacts, cost estimates, various SNF acceptance rates by potential facilities, potential consolidated interim storage facility (CISF) capacities and configurations, and the implications of a CISF on the overall waste management system. It is expected that system analysis will continue to be performed to support the consent-based siting process in the future.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Innovation in complementary energy technologies from renewable energy policies

Complementary renewable technologies support renewable energy use as they can help balance the intermittency of solar and wind generation. Previous research has shown that environmental policies directly targeting renewable energy can drive innovation in solar PV and wind technology. This study explores the impact of renewable policies on innovation in complementary renewable technology that assists with integration, including combustion with mitigation potential, efficient power transmission or distribution, and enabling technologies. We use negative binomial models and a panel of 25 OECD countries from 1997 to 2015 to evaluate these relationships. We are not able to find evidence that renewable policies incentivize innovation in complementary combustion or transmission and distribution technologies, and only limited evidence that demand-pull instruments are associated with increased innovation in smart grid technology. Technology-push policies, such as public research and development funds for renewable energy, have had limited impact on grid-supporting energy storage innovation. Our findings suggest that policymakers wishing to accelerate these complementary technologies need to go beyond policies targeting renewable energy in order to drive innovation in complementary fields.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2024

CROCUS Air Quality Data at Northeastern Illinois University Rooftop

This dataset is from the Department of Energy Office of Science funded project, Community Research on Urban and Climate Science (CROCUS) (https://crocus-urban.org/). The AQT (Vaisala AQT530) instrument provides observations on meteorological conditions, including particulate matter (PM2.5, PM10), gas species concentrations (NO, NO2, O3, CO), and environment temperature and moisture. These measurements are critical for understanding air quality. These measurements are useful for understanding changes in aerosol properties, air quality research, and comparing to model experiments especially in urban environments.Datasets are stored in the netCDF data format, and we we encourage users to make use the associated toolkits available from Unidata (https://www.unidata.ucar.edu/software/netcdf/), Project Pythia (https://foundations.projectpythia.org/core/data-formats/netcdf-cf.html), and our “Instrument Cookbooks” (https://crocus-urban.github.io/instrument-cookbooks) for more information on how to process the metadata-rich datasets.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Collaboratory on Mathematics for Mesoscopic Modeling of Materials (CM4)(Final Technical Report)

Our work on the CM4 grant focused on new mathematical and computational approaches for stochastic methods for mesoscopic systems. Our work included continuum SPDEs, molecular coarse-grained models, and hybrid particle-continuum approaches. This work was motivated by applications in soft materials, fluidic devices, and interfacial phenomena. Throughout the project we collaborated with several staff researchers, including from Pacific Northwest National Laboratories (PNNL) and Sandia National Laboratory (SNL) as well as other members of the CM4 project. Below we summarize briefly a few specific accomplishments from this work over the funding period. A full list of published papers and software releases supported by the grant are listed at the end.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

The Evolving U.S. Distribution System: Technologies, Architectures, and Regulations for Realizing a Transactive Energy Marketplace

As pockets of the U.S. experience growing penetrations of distributed energy resources (DERs), the traditional practices underpinning distribution system regulation, operation, and management are evolving. The challenges and opportunities that DERs pose are driving stakeholders across the United States to reconsider regulatory goals, utility business models, ratemaking, and grid architectures. This report reviews the evolution of the U.S. distribution system from the advent of the utility-as-regulated-monopoly business model to the technological and regulatory shifts happening. The report concludes with a discussion of transactive energy systems and summarizes some of the leading RD&D happening in this field.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2026

MEP Core Tools

This slide deck provides an update on the progress of the project titled "MEP Core Tools" funded by the Energy Efficient Mobility Systems program in the Vehicle Technologies Office at the Department of Energy.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2026

Soil Water Retention and Hydraulic Conductivity Data and Model at Pump House in East River Watershed, Colorado 2019-2024

This data package includes soil water retention and hydraulic conductivity data and model fitting results from measurements of ex-situ soil samples and in-situ soil sensors near Pump House at Mount Crested Butte in the East River Watershed. Soil water retention curves (SWRC) characterize soil water content as a function of soil water potential. SWRC depends on soil texture and pore structure and can be used to describe the constraints on biogeochemical processes in terms of soil water availability. In this data package, the sample identification follows the format ER-X-Y, where ER refers to East River, X is the location identifier, and Y is the depth identifier at the same X (shallow Y=1). Specifically, ER-PHS, ER-LMC, ER-LMF, and ER-SMN are associated with ecohydrology sites under the East-Taylor Watershed Community Observatory Sites directory, and ER-RBTn (upslope n=1) are sampling transects during the 2019 Rootball Campaign. The sample and location information can be found in metadata.csv. Sampling and Measurements Each sample falls into one of the three sampling methods – (1) intact cores, (2) repacked samples, or (3) soil sensors – and one of the two measurement methods – (a) laboratory or (b) in-situ. Both intact cores and repacked samples were measured using the laboratory methods, which include measurements of soil water potential (HYPROP & WP4C, METER), saturated (KSAT, METER) and unsaturated hydraulic conductivity (HYPROP). The in-situ method uses a pair of co-located soil sensors to measure volumetric water content (TEROS12, METER) and soil water potential (TEROS21, METER), and the hydraulic conductivity was not measured. In comparison, the laboratory methods progress from full saturation to dry conditions, and the in-situ method includes both dry-to-wet and wet-to-dry cycles. The sampling and measurement methods for each sample can be found in metadata.csv, and more information about the measurements is detailed in the Methods section below. Models Retention and hydraulic conductivity data were fitted with four van-Genuchten-type models (specified by “model_name” column in the files): (1) traditional constrained van Genuchten model (“vG_constrained”), (2) traditional unconstrained van Genuchten model (“vG_unconstrained”), (3) PDI-variant of the constrained van Genuchten model (“vG_constrained_PDI”), and (4) PDI-variant of the unconstrained van Genuchten model (“vG_unconstrained_PDI”). The difference between the constrained (1: n) and the unconstrained (2: n, m) van Genuchten models is the number of pore-size distribution parameters in the model equations, giving the unconstrained model more degrees of freedom when fitting the data. Between the traditional and the PDI-variant models, model fitting differs the most at the dry end of the measurements. The traditional models allow infinite suction at the residual water content (water content does not drop below residual water content), and the PDI-variant models enforce a soil water potential value of pF=6.8 (~ -630 MPa) at oven-dryness (water content reaches 0). The inclusion of the van-Genuchten-type models is due to their common application. If other retention models are required, users can access the data in data.csv for further data fitting. More information about the models can be found in the Methods section below. Fitting Tasks The model fitting can be categorized into three levels of tasks (specified by “fitting_task” column in the files). Level 1 (“fit_retention”) only includes retention data fitting (the only level available for the in-situ method). Level 2 (“fit_retention_conductivity”) includes both retention and hydraulic conductivity data fitting, and the saturated hydraulic conductivity (Ks, a parameter of the hydraulic conductivity functions) is fixed by the measurements from KSAT. Level 3 (“fit_retention_conductivity_Ks”) also includes both retention and hydraulic conductivity data fitting, but Ks is a fitted parameter without the constraints from KSAT measurements. Among the same retention models (e.g. vG_constrained models of the same sample), level 1 should produce the best retention data fitting. Level 2 should have the highest misfit of the retention and hydraulic conductivity data, because the retention and hydraulic conductivity functions share common model parameters, and the unsaturated hydraulic conductivity (HYPROP) data fitting is subject to Ks measured independently by KSAT. Level 3 should have mid-level misfits of the retention and hydraulic conductivity data. While level 3 fits the hydraulic conductivity data better than level 2, the fitted Ks value might be unreasonable due to the lack of constraints at the wet end of the measurements. General recommendation when using this data package: (1) Choice of sampling methods: Intact cores and in-situ soil sensors could be prioritized because these sampling methods are less destructive. While the repacked samples were packed to the target bulk density (estimated post-sampling, when sample volume was known), these samples had altered pore structures. Nevertheless, intact cores might suffer from sample gaps that would lead to overestimation of Ks (sample gaps can be inferred from the “soil_sample_volume” column in metadata.csv when the value is < 249). In-situ method also has higher uncertainty in characterizing the wet end of the SWRC because of sensor limitations and the difficulty in reaching full saturation under natural conditions. (2) Choice of fitting tasks: When only retention data is needed, level 1 (“fit_retention”) should be prioritized. When both retention and hydraulic conductivity data are needed, level 2 (“fit_retention_conductivity”) could be prioritized. (3) Choice of models: This could depend on what the downstream models call for. If no specific model is required, model misfit could be used as a ranking criterion. Model misfit values in terms of RMSE can be found in model_parameters.csv. The following files are included in this data package: (1) metadata.csv – This file includes the general information of each sample, including location (description, geocoordinates, elevation), sampling and measurements details (method, depth, time or period, volume, instruments), and soil physical properties (bulk density, saturated hydraulic conductivity, only applicable to physical soil samples). (2) data.csv – This file includes soil water potential, volumetric water content, and unsaturated hydraulic conductivity data of each sample. Column “instrument” specifies the instrument (HYPROP, WP4C, or TEROS) used to perform the measurements. (3) model_fit.csv – This file includes soil water potential, volumetric water content, and unsaturated hydraulic conductivity fitted from the four models and three fitting tasks. Column “model_name” specifies the retention model used, and “fitting_task” specifies the level of data fitting. Missing values indicate that the variable does not apply to that fitting task. (4) model_parameters.csv – This file includes the fitted model parameters, model misfits, and conventional water content thresholds (field capacity and wilting point) from the four models and three fitting tasks. Column “model_name” specifies the retention model used, and “fitting_task” specifies the level of data fitting. Missing values indicate that the parameter does not apply to that model and/or that fitting task. (5) data_Ks.csv – This file includes the saturated hydraulic conductivity measurements from KSAT. (6) /figure/*.png – This folder includes three quick visualizations of the data, retention model fitting results and misfits, and hydraulic conductivity model fitting results, misfits, and parameters. The model fitting results are separated by samples and fitting tasks and colored by models. Zoom-in required. (7) /hyprop/*.bdhx – This folder includes proprietary hyprop files that require the free Labros SoilView-Analysis (METER) to open. Users can explore data fitting using other retention models (i.e. Brooks-Corey, Fredlund-Xing, Kosugi, bimodal models). Be aware that Ks value is pre-entered under “Fitting tab, Conductivity functions parameters” for level 2 fitting. If the value is lost, please refer to metadata.csv under “Ks” column. (8) Six file-level metadata that summarize file, header, column, and variable information of all files. 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.

EARTH SCIENCE > LAND SURFACE > SOILS↗
DOE OSTI2026

Soil Water Retention and Hydraulic Conductivity Data and Model at Trail Creek in Taylor River Watershed, Colorado 2024-2025

This data package includes soil water retention and hydraulic conductivity data and model fitting results from measurements of ex-situ soil samples and in-situ soil sensors near Trail Creek. Soil water retention curves (SWRC) characterize soil water content as a function of soil water potential. SWRC depends on soil texture and pore structure and can be used to describe the constraints on biogeochemical processes in terms of soil water availability. In this data package, the sample identification follows the format TR-X-Y, where TR refers to Trail Creek, X is the treatment block identifier, and Y is the location identifier. Specifically, TR-ASCC1 is the control treatment block under the Adaptive Silviculture for Climate Change (ASCC) project, and TR-ASCC2 is the clear-cut treatment block. TR-ASCC-EHSn is associated with ecohydrology sites under the East-Taylor Watershed Community Observatory Sites directory, and TR-ASCC-ERTn (upslope n=1) are ecohydrology sites along the electrical resistivity tomography transects. The sample and location information can be found in metadata.csv, and the data from the soil sensors will be included in a future data version when the observation period becomes sufficiently long for data analysis. Sampling and Measurements Each sample falls into one of the two sampling methods – (1) intact cores or (2) soil sensors – and one of the two measurement methods – (a) laboratory or (b) in-situ. The intact cores were measured using the laboratory methods, which include measurements of soil water potential (HYPROP & WP4C, METER), saturated (KSAT, METER) and unsaturated hydraulic conductivity (HYPROP). The in-situ method uses a pair of co-located soil sensors to measure volumetric water content (TEROS12, METER) and soil water potential (TEROS21, METER), and the hydraulic conductivity was not measured. In comparison, the laboratory methods progress from full saturation to dry conditions, and the in-situ method includes both dry-to-wet and wet-to-dry cycles. The sampling and measurement methods for each sample can be found in metadata.csv, and more information about the measurements is detailed in the Methods section below. Models Retention and hydraulic conductivity data were fitted with four van-Genuchten-type models (specified by “model_name” column in the files): (1) traditional constrained van Genuchten model (“vG_constrained”), (2) traditional unconstrained van Genuchten model (“vG_unconstrained”), (3) PDI-variant of the constrained van Genuchten model (“vG_constrained_PDI”), and (4) PDI-variant of the unconstrained van Genuchten model (“vG_unconstrained_PDI”). The difference between the constrained (1: n) and the unconstrained (2: n, m) van Genuchten models is the number of pore-size distribution parameters in the model equations, giving the unconstrained model more degrees of freedom when fitting the data. Between the traditional and the PDI-variant models, model fitting differs the most at the dry end of the measurements. The traditional models allow infinite suction at the residual water content (water content does not drop below residual water content), and the PDI-variant models enforce a soil water potential value of pF=6.8 (~ -630 MPa) at oven-dryness (water content reaches 0). The inclusion of the van-Genuchten-type models is due to their common application. If other retention models are required, users can access the data in data.csv for further data fitting. More information about the models can be found in the Methods section below. Fitting Tasks The model fitting can be categorized into three levels of tasks (specified by “fitting_task” column in the files). Level 1 (“fit_retention”) only includes retention data fitting (the only level available for the in-situ method). Level 2 (“fit_retention_conductivity”) includes both retention and hydraulic conductivity data fitting, and the saturated hydraulic conductivity (Ks, a parameter of the hydraulic conductivity functions) is fixed by the measurements from KSAT. Level 3 (“fit_retention_conductivity_Ks”) also includes both retention and hydraulic conductivity data fitting, but Ks is a fitted parameter without the constraints from KSAT measurements. Among the same retention models (e.g. vG_constrained models of the same sample), level 1 should produce the best retention data fitting. Level 2 should have the highest misfit of the retention and hydraulic conductivity data, because the retention and hydraulic conductivity functions share common model parameters, and the unsaturated hydraulic conductivity (HYPROP) data fitting is subject to Ks measured independently by KSAT. Level 3 should have mid-level misfits of the retention and hydraulic conductivity data. While level 3 fits the hydraulic conductivity data better than level 2, the fitted Ks value might be unreasonable due to the lack of constraints at the wet end of the measurements. General recommendation when using this data package: (1) Choice of sampling methods: Intact cores might suffer from sample gaps that would lead to overestimation of Ks (sample gaps can be inferred from the “soil_sample_volume” column in metadata.csv when the value is < 249). In-situ method has higher uncertainty in characterizing the wet end of the SWRC because of sensor limitations and the difficulty in reaching full saturation under natural conditions. (2) Choice of fitting tasks: When only retention data is needed, level 1 (“fit_retention”) should be prioritized. When both retention and hydraulic conductivity data are needed, level 2 (“fit_retention_conductivity”) could be prioritized. (3) Choice of models: This could depend on what the downstream models call for. If no specific model is required, model misfit could be used as a ranking criterion. Model misfit values in terms of RMSE can be found in model_parameters.csv. The following files are included in this data package: (1) metadata.csv – This file includes the general information of each sample, including location (description, geocoordinates, elevation), sampling and measurements details (method, depth, time or period, volume, instruments), and soil physical properties (bulk density, saturated hydraulic conductivity, only applicable to physical soil samples). (2) data.csv – This file includes soil water potential, volumetric water content, and unsaturated hydraulic conductivity data of each sample. Column “instrument” specifies the instrument (HYPROP, WP4C, or TEROS) used to perform the measurements. (3) model_fit.csv – This file includes soil water potential, volumetric water content, and unsaturated hydraulic conductivity fitted from the four models and three fitting tasks. Column “model_name” specifies the retention model used, and “fitting_task” specifies the level of data fitting. Missing values indicate that the variable does not apply to that fitting task. (4) model_parameters.csv – This file includes the fitted model parameters, model misfits, and conventional water content thresholds (field capacity and wilting point) from the four models and three fitting tasks. Column “model_name” specifies the retention model used, and “fitting_task” specifies the level of data fitting. Missing values indicate that the parameter does not apply to that model and/or that fitting task. (5) data_Ks.csv – This file includes the saturated hydraulic conductivity measurements from KSAT. (6) /figure/*.png – This folder includes three quick visualizations of the data, retention model fitting results and misfits, and hydraulic conductivity model fitting results, misfits, and parameters. The model fitting results are separated by samples and fitting tasks and colored by models. Zoom-in required. (7) /hyprop/*.bdhx – This folder includes proprietary hyprop files that require the free Labros SoilView-Analysis (METER) to open. Users can explore data fitting using other retention models (i.e. Brooks-Corey, Fredlund-Xing, Kosugi, bimodal models). Be aware that Ks value is pre-entered under “Fitting tab, Conductivity functions parameters” for level 2 fitting. If the value is lost, please refer to metadata.csv under “Ks” column. (8) Six file-level metadata that summarize file, header, column, and variable information of all files. 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.

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