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DOE OSTI2026

PFLOTRAN modeling data and scripts associated with “Refining the Hydrogeologic Framework of a Large River Corridor Model Using Waterborne Transient Electromagnetics”

NOTE: The manuscript associated with this data package is currently in review. The data may be revised based on reviewer feedback. Upon manuscript acceptance, this data package will be updated with the final dataset and additional metadata. This data package is associated with the publication “Refining the Hydrogeologic Framework of a Large River Corridor Model Using Waterborne Transient Electromagnetics” submitted to Water Resources Research (Terry et al. 2025). The data package contains the groundwater modeling dataset from PFLOTRAN software. It includes the python script for mesh generation, boundary condition setting, PFLOTRAN input deck formation and postprocessing. It couples groundwater flow and species transport for Hanford Reach river corridor and pipelines the model generation and processing. This model can be used to easily generate the model and analysis for Hanford site. It can also be adjusted to other hydrologic area with ease. For details on how to navigate data packages generated by this project, see https://data.ess-dive.lbl.gov/portals/PNNLRiverCorridorSFA/About. The data package consists of 6 folders: (1) “data” contains all necessary data as input and intermediate data for processing; (2) “mesh” contains all mesh related files to generate mesh in Hanford Reach river corridor; (3) “model_run” contains the generated script for PFLOTRAN modeling; (4) “notebooks” contains all the Python script to generate the model; (5) “output” contains all the output from the computation; (6) “postprocessing” contains the Python script to generate scientific figure for manuscript. All files are .csv (comma-separated values), .h5 (HDF5 format), .in (input files), .ipynb (Jupyter notebooks), .p (Python pickle), .png (images), .PNG (images), .py (Python scripts), .pyc (Python bytecode), .r (R scripts), .sh (shell scripts), .txt (text files), .vtu (3D mesh/visualization format), .xz (compressed archive), or .zip (compressed archive).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Contaminant Transport Parameters for the Groundwater Flow and Contaminant Transport Model of Corrective Action Units 101 and 102: Central and Western Pahute Mesa, Nye County, Nevada, Revision 1

This document presents a summary and framework of available transport data and other information directly relevant to the development of the groundwater transport model for Central and Western Pahute Mesa (PM) corrective action units (CAU). This model is referred to as the “PM CAU transport model” in this document. Central and Western PM are two areas of the Nevada National Security Site (NNSS) that historically were used for underground nuclear testing. These nuclear tests resulted in groundwater contamination in the vicinity of the underground test areas. As a result, the U.S. Department of Energy (DOE), Environmental Management (EM) Nevada Program is currently conducting a corrective action investigation (CAI) of the PM underground test areas. This work is a part of the Underground Test Area (UGTA) Activity in accordance with the Federal Facility Agreement and Consent Order (FFACO) (1996, as amended).

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2022

Integration of Large-Scale Electrical Imaging into Geological Framework Development and Refinement

Geologic framework models (GFMs) are critical to the construction of reliable simulation models of groundwater flow and contaminant transport. To support GFM development, direct information (e.g., core samples, fluid samples, hydraulic testing) tends to be sparse and separated by large distances relative to the spatial scales of aquifer heterogeneity. There are additional challenges associated with highly contaminated legacy waste sites, where drilling is particularly costly, and invasive sampling requires specialized handling and disposal of hazardous materials. At these sites in particular, non-invasive geophysical imaging can play an important role in filling spatial gaps between boreholes and reducing characterization costs by optimizing and minimizing the number of necessary boreholes. Here this paper presents a case study demonstrating the use of large-scale (> 30 km 2 ) electrical mapping to identify hydrostratigraphy and potential paleochannels at the Hanford Site, located in Washington State, USA. In two field campaigns, over 36 line-kilometers of electrical resistivity tomography (ERT) data were collected along 14 transects. ERT surveys were sited and performed to image critical aspects (e.g., paleochannels, stratigraphic contacts) of the subsurface, demonstrating a general workflow for integrating ERT with GFM development. Inconsistencies between the GFM and ERT were catalogued to provide a basis for future site characterization using complementary geophysical methods and (or) direct sampling.

58 GEOSCIENCES↗
DOE OSTI2021

Natural Systems Data Package for the Active Trenches of the Low-Level Burial Grounds, Hanford Site, Washington

This document summarizes the available information regarding the natural system (vadose zone and saturated zone) at the active trenches of the 200 West Area and 200 East Area Low-Level Burial Grounds (LLBGs). This information is relevant for developing the natural system fate and transport model for the update of the active trenches performance assessment. This document presents a description of the major features, events, and processes of the natural system at the active trenches of the 200 West Area and 200 East Area LLBGs that involves the geologic features or framework, and the vadose zone and groundwater flow and transport system. The description of the geologic features includes the following items: geologic setting, major structural features, major hydrostratigraphic units, and geologic framework. The discussion concerning vadose zone flow and transport at the active trenches of the 200 West Area and 200 East Area LLBGs includes the following topics: vadose zone features, events, and processes relevant to the development of the vadose zone conceptual model; hydrogeologic units and conditions; factors affecting moisture movement; and flow and transport properties of major units. The discussion concerning the groundwater flow and transport system in the vicinity of the active trenches of the 200 West Area and 200 East Area LLBGs includes the following topics: saturated zone features, events, and processes relevant to the saturated zone conceptual model; hydrogeologic units; groundwater flow conditions; and flow and transport properties.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2020

Vadose Zone Flow and Transport Parameters Data Package for the Hanford Site Composite Analysis

This report provides a description of the basis for the development and implementation of a conceptual model for vadose zone flow and transport for the Hanford Site composite analysis (CA) groundwater pathway analysis. The parameterization for a numerical model is intimately linked to the conceptual model framework. This report describes the basis for the selection of hydraulic and transport parameters for the hydrostratigraphic units (HSUs) identified in the 200 East and 200 West Areas. The following three-step process was used to develop the hydraulic properties and transport parameters for the CA modeling: 1. Breakdown of existing database on hydraulic properties by HSUs 2. Constitutive model parameters for laboratory, core-scale hydraulic properties 3. Upscaling for macroscopic, field-scale flow, and transport parameters This document provides data and information on the following items: A brief description and technical basis for the conceptual model selected to represent vadose zone flow and transport for the CA modeling. Variation in sediment particle size distribution for representative sites in the 200 East and West Areas. A summary of effective (upscaled) moisture retention, and saturated and unsaturated hydraulic conductivity estimates for the HSUs in the 200 East and West Areas. A summary of effective transport parameters, including sediment bulk density and macrodispersivity estimates for various HSUs. The 200 East Area B Complex perched water aquifer hydraulic properties

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2020

Null Space Monte Carlo Evaluation of the Plateau to River Model

The Plateau to River Groundwater Model (P2R Model) is a groundwater flow and contaminant fate and transport (F&T) simulation model used to support remedial activities conducted by CH2M HILL Plateau Remediation Company at the Hanford Site in Washington State. Figure 1-1 illustrates the P2R Model extents, discretization, and boundary conditions. The P2R Model provides a computational framework to simulate the F&T of contaminants in groundwater associated with the 200-PO-1, 200-UP-1, 200-BP-5, and 200-ZP-1 Groundwater Operable Units (OUs) in the Hanford Site Central Plateau. In addition, the model includes adjacent areas and facilities (e.g., the State Approved Land Disposal Site). Intended and anticipated uses of the model include calculating water levels, hydraulic gradients, and groundwater flows throughout the model domain (encompassing the 200 West and 200 East Areas) for use in subsequent F&T calculations for contaminants of concern and developing scale-appropriate, telescopic-mesh refinement models for detailed evaluation of areas within the model domain where required. The overall objective of the modeling effort is to provide a basis for making informed remedial action decisions based on descriptions of current and expected future contaminant concentrations in groundwater at decision points within the OU boundaries. The objective for the model development phase is to create a common modeling platform that can be used for investigations of the Central Plateau groundwater OUs and areas downgradient toward the Columbia River. The P2R Model calibration to historical data observed at the Hanford Site is documented in CP-57037, Model Package Report for the Plateau to River Model Version 8.3. The purpose of this environmental calculation is to describe a null space Monte Carlo (NSMC) evaluation was conducted with the historic calibration of the P2R model. Use of numerical groundwater models is always accompanied with uncertainty in the results produced by a model because models are approximations of reality. Thus, by definition, lack the detail to fully represent observed behavior. Use of numerical techniques, such as a NSMC analysis, can help in identifying and quantifying the potential uncertainties associated with a numerical model such as the P2R Model. Use of the NSMC approach results in 100 groundwater flow models that are variants of the calibrated P2R Model. These variant models can be used to evaluate uncertainty in model predictions made by the calibrated P2R Model for other analyses. A secondary purpose of the environmental calculation is to establish these variant models for use with other applications.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2021

Influence of Agricultural Managed Aquifer Recharge (AgMAR) and Stratigraphic Heterogeneities on Nitrate Reduction in the Deep Subsurface

This data package contains input files for TOUGHREACT for a modeling study examining the effects of managed aquifer recharge on agricultural lands on nitrate cycling and transport in the Central Valley of CA near Modesto. The files contain all the geochemical species, reactions, and hydrological parameters for the model. The files are text files used for the TOUGH family of code created by LBNL. To use the files a license is required. https://tough.lbl.gov/licensing-download/toughreact-licensing-download/Accompanying Paper Abstract: Agricultural managed aquifer recharge (AgMAR) is a proposed management strategy whereby surface water flows are used to intentionally flood croplands with the purpose of recharging underlying aquifers. However, legacy nitrate (NO3-) contamination in agriculturally-intensive regions poses a threat to groundwater resources under AgMAR. To address these concerns, we use a reactive transport modeling framework to better understand the effects of AgMAR management strategies (i.e., by varying the frequency, duration between flooding events, and amount of water) on N leaching to groundwater under different stratigraphic configurations and antecedent moisture conditions. In particular, we examine the potential of denitrification and nitrogen retention in deep vadose zone sediments (~15 m) using variable AgMAR application rates on two-dimensional representations of differently textured soils, soils with discontinuous bands/channels, and soils with preferential flow paths characteristic of typical agricultural field sites. Our results indicate that finer textured sediments, such as silt loams, alone or embedded within high flow regions, are important reducing zones providing conditions needed for denitrification. Simulation results further suggest that applying water all-at-once rather than in increments for a fixed volume of recharge transports higher concentrations of NO3- deeper into the profile, which has the potential to exacerbate groundwater quality. This transport into deeper depths can be aggravated by wetter antecedent soil moisture conditions. However, applying water all-at-once also increases denitrification within the vadose zone by promoting anoxic conditions. We conclude that AgMAR management strategies can be designed to enhance denitrification in the subsurface and reduce N leaching to groundwater, while specifically accounting for lithologic heterogeneity, antecedent soil moisture conditions, and depth to the water table. Our findings are potentially relevant to other systems that experience flooding inundation such as riparian corridors, floodplains, wetlands, and other managed landscapes like dedicated recharge basins.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Development of a Conditioned System-Level Groundwater Model to Evaluate Long-Term Groundwater Impacts within a Performance Assessment - 20115

A preliminary performance assessment (PA) of single-shell tank Waste Management Area (WMA) A-AX located at the U.S. Department of Energy (DOE)'s Hanford Site in southeastern Washington is being conducted to satisfy the requirements of DOE Order 435.1 [1] as it relates to closure of the single-shell radioactive waste tanks in the WMA A-AX tank farms. A PA assesses the fate, transport, and impacts of radionuclides within a low-level radioactive waste disposal facility in its assumed closure configuration and the subsequent potential doses to humans over a 1,000-year compliance period and a 10,000-year performance evaluation period. The WMA A-AX preliminary PA evaluation is structured around the complementary use of process-level and system-level models to calculate the facility performance against established DOE Order 435.1 [1] performance objectives. Process-level models are those that represent a detailed phenomenological representation of processes of concern in the PA. Process models typically only represent one or a few of the components of the PA, such as groundwater flow and transport, and must be integrated with other modeling elements to perform PA calculations. System-level models are those that are abstracted from the process models, retaining the essential features of the process model, while allowing integration of all aspects of the PA in a single modeling framework. System-level models are often characterized by coarser numerical discretization, lower dimensionality, or other similar simplifications compared to the process-level model. Traditionally, a three-dimensional (3-D) process-level model is utilized primarily to evaluate the long-term impact on groundwater and the potential doses to individuals who consume contaminated groundwater. System-level models are also utilized to evaluate the groundwater pathway in PAs. These models typically have reduced dimensionality (1-D) and are conditioned utilizing flow fields (Darcy fluxes) and moisture content distributions that are abstracted from the process level models. The abstraction approach assures that the flow field in both models is consistent for a specific set of input parameters for flow, differing only in the discretization and dimensionality of the two models. The preliminary WMA A-AX PA incorporates a detailed representation of the geological system and hydraulic properties within the 3-D model STOMP{sup C} numerical code so that the effects of relevant features and processes on water flow and radionuclide transport in the subsurface can be evaluated. The complementary system-level model is developed utilizing the GoldSim{sup C} code to implement a simplified, 1-D equivalent model to represent the groundwater pathway. Contaminant transport through the vadose zone and unconfined aquifer for Tc-99 and I-129 were evaluated in each of the models. Adjustments to the saturated portion of the GoldSim{sup C} 1-D model were required to mimic the dispersion effect captured with the 3-D STOMP{sup C} model. Once this conditioning was conducted, highly similar results for the transport of Tc-99 and I-129 were achieved at the point of calculation, located 100 m downgradient from the WMA A-AX fenceline. These radionuclides represent elements that are regarded as primary dose drivers in the PA groundwater pathway analysis. The high degree of conformance between the two models suggests that the use of the equivalent 1-D system model is suitable for evaluating the full suite of radionuclides that will be released from the tank sources within WMA A-AX over the 1,000-year compliance period and over the 10,000-year evaluation period. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2020

Vadose Zone Flow and Transport Parameters Data Package for the Hanford Site Composite Analysis and Cumulative Impact Evaluation

This report provides a description of the basis for the development and implementation of a conceptual model for vadose zone flow and transport for the composite analysis (CA) groundwater pathway analysis and the cumulative impact evaluation (CIE). The parameterization for a numerical model is intimately linked to the conceptual model framework. The report describes the basis for the selection of hydraulic and transport parameters for the hydrostratigraphic units (HSUs) identified in the 200 East and 200 West Areas. Whenever data are sparse or unavailable, surrogate hydraulic properties are chosen based on samples collected within the 200 Areas and nearby locations that are representative of sediments characteristic of the HSUs identified elsewhere.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2022

Incorporating Heterogeneity into 3D Geologic Models for the Alluvial Basin Reference Case

The unsaturated zone alluvium reference case is one of several geologic systems under consideration by the U.S. Department of Energy Office of Nuclear Energy for hosting repositories for spent nuclear fuel and associated waste (Sevougian et al., 2019). As noted by Mariner et al. (2018), the generic alluvial basin offers positive attributes that merit its consideration as a reference case by the Spent Fuel and Waste Science and Technology (SFWST) campaign. Hundreds of alluvial basins and sub-basins are scattered across the arid western United States (Figure 1-1). Precipitation and infiltration rates are relatively low with high evapotranspiration, resulting in deep regional water tables. Deep regional water tables allow for significant vertical separation between proposed repository depths and groundwater and thus longer transport paths from a hypothetical repository to an aquifer. Accumulations of alluvial sediments within these basins are typically on the order of hundreds of meters, and locally may exceed 1,000 m in thickness, as is the case for the Deming sub-basin in southern New Mexico. In alluvial basins, alluvium creates a thick geologic host medium that serves as the natural barrier system (NBS) in the conceptual model framework of a geologic disposal system and isolates the waste packages from receptors in the biosphere. Further, alluvial basin fill is typically comprised of stacked playa and lacustrine deposits along the basin axis (Perry et al., 2018). Characterized by low permeability, these layers protect the biosphere above the repository and the groundwater resources below the repository by limiting flow and transport of radionuclides.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2020

Pahute Mesa-Oasis Valley Hydrostratigraphic Framework Model for Corrective Action Units 101 and 102: Central and Western Pahute Mesa, Nye County, Nevada (Rev. 0)

A new, revised three-dimensional (3-D) hydrostratigraphic framework model (HFM) for the Central and Western Pahute Mesa Corrective Action Units 101 and 102 was completed in 2019. The initial (Phase I) model was completed in 2002 and was documented in A Hydrostratigraphic Model and Alternatives for the Groundwater Flow and Contaminant Transport Model of Corrective Action Units 101 and 102: Central and Western Pahute Mesa, Nye County, Nevada (BN, 2002). Subsequent flow and transport modeling revealed the need to collect additional data to reduce uncertainties. The Phase II data collection and characterization effort included extensive well drilling and testing activities, and rebuilding of the Phase I 3-D HFM, resulting in the Phase II HFM (NSTec, 2014). Further drilling (Well ER-20-12), data collection, and interpretive work (e.g., Thirsty Canyon Lineament [Wurtz and Day, 2018]) were incorporated into the Pahute Mesa-Oasis Valley (PM-OV) HFM. The PM-OV HFM incorporates the area of interest from the Phase II HFM and adds additional areas, primarily to the north and west with minor additions to the south and east. The new, expanded area matches the PM-OV groundwater basin as defined in Fenelon et al. (2016) and includes Pahute Mesa, a former nuclear testing area at the Nevada National Security Site; and Oasis Valley, a groundwater discharge area downgradient from contaminant source areas on Pahute Mesa. The data and information necessary to build the PM-OV HFM are provided in Navarro (2019). The PM-OV HFM will be used by hydrologic modelers who are tasked with developing a model to determine how contaminants are transported by groundwater flow in an area of complex geology. The model area is large (more than 6,250 square kilometers) and geologically complex, including Paleozoic- to Mesozoic-age structures (e.g., thrust faults, Thirsty Canyon Lineament), at least seven Tertiary-age calderas, several intrusive bodies, and many relatively recent basin-and-range normal faults. Investigators from the U.S. Geological Survey; National Security Technologies, LLC; National Laboratories; and U.S. Department of Energy contractors have organized the more than 300 volcanic units and other rocks in the model area into 77 hydrostratigraphic units (HSUs). The volcanic rocks are subdivided into 42 aquifers, 11 confining units, and 9 composite units (containing both aquifer and confining unit rocks). The underlying pre-Tertiary rocks were divided into 5 HSUs, comprising 2 aquifers and 3 confining units. The model also includes 1 alluvial aquifer unit, 8 intrusive confining units, and 1 granite confining unit. The model depicts the thickness, extent, and geometric relationships of these HSUs (“layers” in the model) along with all the major structural features that control them, including calderas and faults. The most substantive differences between the Phase II HFM and the PM-OVHFM include (1) addition of the new data and resulting revised interpretations from the additional area encompassed by the PM-OV groundwater basin; (2) incorporation of 16 new faults; (3) 12 boreholes from the northern extension; (4) 2 additional caldera-collapse collars; and (5) correlation of the simulated faulting and hydrostratigraphy in the eastern part of the model domain with the delineations represented in the neighboring Rainier Mesa-Shoshone Mountain HFM-Prime and Yucca Flat-Climax Mine HFM. All PM-OV HFM delineations were based on published and unpublished data from geophysical investigations, surface geologic maps, and drill-hole records. Phase II approached model uncertainty using the model-building software to test model configurations and hydrologic consequences using a range of values for parameters such as fault offset amounts and HSU elevations. The PM-OV HFM expands on this approach to encompass the entire PM-OV groundwater basin.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Alternative Conceptual Models of the Subsurface at the Hanford Site

This report describes the use of a multipoint geostatistics (MPS) framework with multiple data types for developing alternative conceptual-mathematical models of the subsurface at the Hanford Site. Developing multiple conceptual-mathematical models of the site is important for assessing potential uncertainties related to the features, events, and processes that control the subsurface flow of groundwater and the transport of contaminants of concern (COCs). Evaluating the effects of these uncertainties can result in better site characterization, monitoring, and remedial decisions.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2021

Vadose and Saturated Zone Flow and Transport Model Package Report for the Active Trenches of the Low-Level Burial Grounds, Hanford Site, Washington

This model package report (MPR) documents the development of the integrated vadose and saturated zone flow and transport model developed for the performance assessment of Trenches 31 and 34 in the low-level burial grounds (LLBGs). This modeling capability is intended for use in addressing the analysis requirements outlined in DOE O 435.1, Chg 1, Radioactive Waste Management1. The overall objective of the modeling effort is to provide a basis for making informed disposal decisions pertinent to Trenches 31 and 34. The purpose of the MPR is to document the development of the three-dimensional numerical vadose zone and saturated flow and transport model test case and evaluate its adequacy to support the LLBG performance assessment. The purpose is not to present results for DOE 435.1 decision making. The use of the model to perform base case and sensitivity analysis for the LLBG performance assessment, including inputs and results, is documented separately in subsequent environmental calculation files. This report discusses the development and translation of the conceptual model for flow and contaminant transport into the LLBG performance assessment three-dimensional numerical flow and transport model evaluated using the Subsurface Transport Over Multiple Phases (STOMP©) simulator. The development of representative geologic framework is described along with the implementation of waste release models used to represent contaminant release from waste disposed in the trenches. The report also provides the technical basis for specific model parameters and boundary conditions, along with description of modeling assumptions. This MPR includes certain calculations that are necessary to demonstrate the soundness of the model. Results provided by the model include vadose zone and saturated zone flow fields, and estimates of the possible future concentration in groundwater of technetium-99 and iodine-129 as example test cases. As an evaluation of the test cases, the model estimates of current vadose conditions are compared to available and analogous field and laboratory data, and compared to the results from the original performance assessment model (WHC-EP-0645, Performance Assessment for the Disposal of Low-Level Waste in the 200 West Area Burial Grounds 2 ). The features, events, and processes applicable to vadose zone and saturated zone flow and transport model are identified, and representative initial estimates for various parameters are documented. Note that the parameter estimates presented in this MPR are for illustration purposes, and may or may not reflect values selected for eventual performance assessment. Several key topical discussions (i.e., basis for recharge estimates, basis for vadose zone modeling, basis for saturated zone model development, and calibration) are included, which serve as the groundwork for confidence building for the groundwater pathway modeling and results. Numerical simulation results based on an example test case are included to illustrate the use of the combined saturated-unsaturated model in performance assessment calculations. Sensitivity and uncertainty results are not included in this MPR. Those results will be included in future environmental calculation files. The inclusion of the trapezoidal trench geometry and construction details in the finite difference grid introduces some gross simplifications regarding the trench and liner systems. The model test case presented in this MPR includes the assumption that the trench liner system does not affect flow through or around the trenches after the liner system is assumed to fail. This MPR also includes results of other test cases that involve alternate assumptions about how to incorporate the hydraulic effects of the trenches into the vadose zone of the model. These alternate cases do not attempt to account for the presence of the liner system after its assumed failure either. None of these cases is considered to be the base case at this time. Analysis and alternate cases that attempt to account for the presence of the liner system in greater detail, and its effect on flow through and around it, are to be documented in subsequent environmental calculation files. Depending on the results of those analyses and alternate cases, the eventual base case may involve more detailed inclusion of the effects of the liner system hydraulics.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2022

Geologic Disposal Safety Assessment (GDSA) Biosphere Model Development

The Spent Fuel and Waste Science and Technology Campaign of the U.S. Department of Energy Office of Nuclear Energy, Office of Spent Fuel and Waste Disposition is conducting research and development on geologic disposal of spent nuclear fuel and high-level nuclear waste. This work includes the Geologic Disposal Safety Assessment (GDSA) program which is charged with development of generic deep geologic repository concepts and system performance assessment models. One part of the GDSA framework is the development of a biosphere model capable of assessing doses to potential receptors exposed to radionuclides released from geologic disposal sites. As part of the GDSA framework, a biosphere model compatible with the PFLOTRAN massively parallel subsurface flow and reactive transport code is under development. The PFLOTRAN model provides the radionuclide source term for the biosphere model. The GDSA Biosphere model then assesses the potential movement of radionuclides through the surface biosphere and the subsequent exposure to a human receptor living in the biosphere. The biosphere model includes pathways originating from the groundwater as well as pathways originating from surface water bodies that have a water exchange with a contaminated groundwater body. The pathways for human exposure include consumption of drinking water, irrigated crops, meat animals, aquatic vegetation, and animals, etc.; external exposure from irrigated ground surfaces, surface water bodies, recreational activities, etc.; and inadvertent exposures such as ingestion of contaminated soils or shower water, etc. The GDSA Biosphere model was designed to be flexible and generic in order to accommodate a variety of different sites and climate states. This presentation will present the on the purpose, design, and development progress of the GDSA Biosphere Model.

GDSA, biosphere, repository↗
DOE OSTI2024

Sinuosity‐Driven Hyporheic Exchange: Hydrodynamics and Biogeochemical Potentials

Abstract Hydrologic exchange processes are critical for ecosystem services along river corridors. Meandering contributes to this exchange by driving channel water, solutes, and energy through the surrounding alluvium, a process called sinuosity‐driven hyporheic exchange. This exchange is embedded within and modulated by the regional groundwater flow (RGF), which compresses the hyporheic zone and potentially diminishes its overall impact. Quantifying the role of sinuosity‐driven hyporheic exchange at the reach‐to‐watershed scale requires a mechanistic understanding of the interplay between drivers (meander planform) and modulators (RGF) and its implications for biogeochemical transformations. Here, we use a 2D, vertically integrated numerical model for flow, transport, and reaction to analyze sinuosity‐driven hyporheic exchange systematically. Using this model, we propose a dimensionless framework to explore the role of meander planform and RGF in hydrodynamics and how they constrain nitrogen cycling. Our results highlight the importance of meander topology for water flow and age. We demonstrate how the meander neck induces a shielding effect that protects the hyporheic zone against RGF, imposing a physical constraint on biogeochemical transformations. Furthermore, we explore the conditions when a meander acts as a net nitrogen source or sink. This transition in the net biogeochemical potential is described by a handful of dimensionless physical and biogeochemical parameters that can be measured or constrained from literature and remote sensing. This work provides a new physically based model that quantifies sinuosity‐driven hyporheic exchange and biogeochemical reactions, a critical step toward their representation in water quality models and the design and assessment of river restoration strategies.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Development of Scalable Reactive Transport Framework for PFAS

Research on PFAS chemicals is extensive and covers all aspects, including analytical quantification, determination of properties, toxicology, ex situ treatment, and in situ remediation. PFAS chemicals are very stable and thus persistent/recalcitrant in the environment. Although there are many unknowns about PFAS chemicals, degradation pathways, reaction rates, etc., many different sorption, oxidation, reduction, biological, and innovative treatment approaches are being developed. Sorption with activated carbon is currently the only fully available in situ treatment technology for PFAS-impacted groundwater. Given the wide array of PFAS chemicals and transformation products, remediation may need multi-step treatment trains to fully address the PFAS contamination. The work here provides kinetic reaction modules that represent an initial cut at functionality representing PFAS migration and reaction in groundwater aquifer flow and transport models. One reaction kinetics module provides a method to model kinetically limited adsorption using a mass transfer model. The second reaction module represents biological transformation of 8:2 FTOH and daughter species, illustrating how a complex reaction pathway network can be represented. Both reaction modules allow for spatially variable parameter values so that a variety of remediation approaches (e.g., a PRB or volumetric treatment or variations in geochemical conditions) can be simulated. The intent with these PFAS reaction modules is to provide tools for practitioners to aid in the selection, design, and assessment of potential in situ PFAS remediation strategies. It is anticipated that, as PFAS remediation technologies and scientific understanding advances, these modules would be refined or replaced to match new knowledge.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Quantifying Drivers of Methane Hydrobiogeochemistry in a Tidal River Floodplain System

The influence of coastal ecosystems on global greenhouse gas (GHG) budgets and their response to increasing inundation and salinization remains poorly constrained. In this study, we have integrated an uncertainty quantification (UQ) and ensemble machine learning (ML) framework to identify and rank the most influential processes, properties, and conditions controlling methane behavior in a freshwater floodplain responding to recently restored seawater inundation. Our unique multivariate, multiyear, and multi-site dataset comprises tidal creek and floodplain porewater observations encompassing water level, salinity, pH, temperature, dissolved oxygen (DO), dissolved organic carbon (DOC), total dissolved nitrogen (TDN), partial pressure of carbon dioxide (pCO 2 ), nitrous oxide (pN 2 O), methane (pCH 4 ), and the stable isotopic composition of methane (δ 13 CH 4 ). Additionally, we incorporated topographical data, soil porosity, hydraulic conductivity, and water retention parameters for UQ analysis using a previously developed 3D variably saturated flow and transport floodplain model for a physical mechanistic understanding of factors influencing groundwater levels and salinity and, therefore, CH 4 . Principal component analysis revealed that groundwater level and salinity are the most significant predictors of overall biogeochemical variability. The ensemble ML models and UQ analyses identified DO, water level, salinity, and temperature as the most influential factors for porewater methane levels and indicated that approximately 80% of the total variability in hourly water levels and around 60% of the total variability in hourly salinity can be explained by permeability, creek water level, and two van Genuchten water retention function parameters: the air-entry suction parameter α and the pore size distribution parameter m. These findings provide insights on the physicochemical factors in methane behavior in coastal ecosystems and their representation in local- to global-scale Earth system models.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

A Particle-Based Conditional Sampling Scheme for the Simulation of Transport in Fractured Rock With Diffusion Into Stagnant Water and Rock Matrix

In situ experiments and field-scale characterization studies have pointed out that, in fractured crystalline media, groundwater flow is highly channelized. This implies that, at the scale of a single fracture, only part of the fracture surface area is in contact with flowing water, while the rest of in-plane water is essentially stagnant and can be accessed by solutes via molecular diffusion. Despite their importance for contaminant retention, to date, there are no numerical or analytical approaches that could be used to assess the implication of stagnant water zones on solute transport in realistic large-scale Discrete Fracture Network-based models. In this study, we present an efficient and flexible algorithm for the simulation of transport in fractured rock with diffusion into stagnant water and rock matrix. The algorithm is a generalization of a previously developed numerical framework for time domain particle tracking in sparsely fractured rock. The key of the generalization is that total time in fracture (τ f ) is first evaluated using a Monte Carlo sampling and then a second sampling is performed conditioned on τ f . The algorithm has been successfully validated against existing independent solutions and the implication of diffusion into stagnant water and secondary diffusion into the matrix has been assessed for a realistic modeling scenario. The results show that, due to diffusion into stagnant water, contaminants are more strongly retarded. This increased retention is more significant for sorbing species, as a larger number of sorption sites is accessible. A high sensitivity to the flowing channel/stagnant water zone geometry has also been observed.

54 ENVIRONMENTAL SCIENCES↗