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Modeling of multi-component precipitation and crystallization for zero-liquid-discharge desalination

This study proposes novel ZLD treatment trains that integrate multi-component chemical precipitation and multi-effect evaporative crystallization for efficient brine management. The methodology emphasizes sustainability by integrating CO₂ for chemical precipitation and reducing environmental impact, exemplified with two case studies: produced water that includes industrial waste heat utilization by adopting the emerging vacuum air-gapped membrane distillation (VAGMD) technology, and brackish groundwater that is abundant in sulphate which undergoes treatment by low-salt-rejection reverse osmosis (LSRRO) with interstage chemical precipitation. Here, this study is the first of its kind to simultaneously account for reducing risk of mineral scaling and effective recovery of valuable solids when incorporating VAGMD and LSRRO in ZLD treatment trains. Using Reaktoro and WaterTAP, both Python-based, open-source platforms, we model the recovery of high-purity magnesium, calcium, and sodium salts while optimizing energy consumption and operational efficiency in proposed ZLD pathways for case studies of produced water and brackish desalination brine management. Validation with experimental and reference data confirms the reliability of the models used. In both case studies, the optimized ZLD process achieves recovery rates of 97%, 99%, and 90% for Mg, Ca, and Na, with purities exceeding 99%, and brine volume reduced to less than 4% of the initial feed flow.

3D CT scans↗

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↗

Characterization of a Uranium Groundwater Plume along the Columbia River

The 300 Area is adjacent to the Columbia River on the southeastern end of Hanford, approximately one mile north of the city of Richland. Uranium fuel fabrication took place in the 300 Area from 1943 to 1988. In this chapter, the historical waste releases that occurred within the 300 Area of the Hanford Site, and specifically the resulting uranium plume, will be used as a case study. There are 3 different operable units (OU) that were established in the 300 Area for cleanup purposes: The 300-FF-1 OU, 300-FF-2 OU and the 300-FF-5 groundwater OU. To determine the location of contaminant plumes within the Hanford Site’s 300 Area, several puzzle pieces must be put together using multiple resources. The first piece of the puzzle is determining the location and chemistry of waste disposed of in the area. Records beginning in the 1940’s can help piece this information together, and the known waste sites and waste disposed of are an example of that process knowledge. Characterization of the subsurface and groundwater is important to determine where the contaminants are now, and what form they are in. This information can be used to design a remediation strategy, as well as to inform modeling efforts to predict where the contaminants will move to next.

300-FF-5, uranium, 300 area, hanford book project↗

LLNL Kimberlina 1.2 NUFT Simulations June 2018 (v2)

This dataset contains the output 6,000, 3-dimensional reactive multi-phase flow and transport aquifer simulations of brine and CO2 leakage into a protective aquiver in California’s San Joaquin Valley and input data files detailing the geologic mesh, aquifer physical properties and CO2 and brine injection rates. This data set was generated as an ongoing effort with the US DOE National Risk Assessment Partnership (NRAP) to evaluate the effectiveness of monitoring techniques to detect brine and CO2 leakage from legacy wells into underground sources of drinking water overlaying a CO2 storage reservoir. Each simulation contains a unique set of input parameters, generated stochastically. The outputs consist of these upper three geologic layers (from top): the Etchegoin, Macoma-Chanac, Santa Margarita-McLure formations. These simulations span the several distances (1, 3 and 6 km or wells W31-0.2, W31-0.5 and W31-1.0, respectively) from the CO2 injector, initiated from bottom hole pressure and saturation to calculate wellbore leakage from the storage reservoir, with low and high regional groundwater gradients and wellbore leakage into 5 leaky nodes. The dataset includes 1,000 unique simulations for each distance, which each contain a unique aquifer heterogeneity, aquifer and caprock permeability, and two model generations are included with a high permeability (prod07) and hybrid permeability (prod09). The range of permeability distributions is listed in Table 1. Each model generation consists of 3,000 simulations. Included in the dataset are the leakage rates determined from 2D wellbore models which utilize the pressure and CO2 saturation from LBL's reservoir simulations, NUFT mesh files with distributed lithology, NUFT rocktab files which describe the material properties for the geologic layers and the NUFT input files and post-processed output 'ntab' files. Each ntab file contains spatial (rows) and temporal (columns) model output tables for each model cell, the locations (x,y,z) and dimensions for each cells (dx, dy, dz). Table 1. Permeability distribution ranges for prod07 and prod09 model generations Geologic Layer: Permeability Range (log10 m^2) prod07 prod09 Etchegoin -12.92 to -10.92 -13.70 to -11.44 Macoma-Chanac -12.72 to -10.72 -13.50 to -11.24 Santa Margarita-McLure -12.70 to -10.70 -13.48 to -11.22 The input files used to generate the model include which are included in the dataset are: Time series of CO2 leakage input into the model (ex: Q_brn.W31-0.2.sim1000.layers123.tab) Time series of CO2 leakage input into the model (ex: Q_CO2.W31-0.2.sim1000.layers123.tab) Physical properties of the aquifer materials detailing the aquifer porosity, solid density, partitioning coefficients, permeabilities and van-Genuchten parameters detailed in a NUFT rocktab file: (ex: sim1000.usnt.rocktab) Numerical mesh and geologic data assigned to each model cell detailed in a NUFT genmsh format (ex: sim1000.mesh_k16.prod07.trans.genmsh) The primary output parameters are: pH (use absolute value) Change in TDS (mg/kg) Change in Pressure (Pa) Change CO2 gas saturation (fraction range 0.0-1.0) for example, the directory /p/lscratchh/mansoor1/nrap/kimberlina/prod09/mainfiles/sim1000/W31- 0.2 contains: sim1000.W31-0.2.trans.pH.red.ntab sim1000.W31-0.2.no_bg.trans.TDS.red.ntab sim1000.W31-0.2.usnt.P.deltabg.red.ntab sim1000.W31-0.2.usnt.CO2_sat.deltabg.red.ntab Each row in the NTAB files consist of model output per numerical grid cell. Each output file contains 33 columns (variables), including the information of numerical records, geologic location and sizes and the simulated parameter values over time. The first 13 variables are about numerical records and relative geologic information for a simulation grid: 1. index: simulation index 2. i: the ith grid of x-axis 3. j: the ith grid of y-axis 4. k: the ith grid of z-axis 5. element_ref: element reference 6. nuft_ind: nuft index 7. x: grid location in the x axis direction 8. y: grid location in the y axis direction 9. z: grid location in the z axis direction 10. dx: grid length in the x axis direction 11. dy: grid length in the y axis direction 12. dz: grid length in the z axis direction 13. volume: volume of the simulation grid The remainder (14, 15, 16...) variables are the simulated parameter values over time, take Pressure as an example, are: 14. 0.0y: initial pressure per cell. 15. 10.0y: simulated pressure at the end of the 10th year. 16. 20.0y: simulated pressure at the end of the 20th year. ... (repeated for every 10 years until 200 years)... The model extends 10,000 m, 5,000 m and 1,411 m in the x,y and z dimensions, respectively. The mesh consists of 164,832 cells with mesh dimensions of 101 x 51 x 32 (nx, ny, nz), with cell dimensions ranging from 100 m laterally (along x and y-axis) and model layers are as designated in the z-axis: Layer 1: atmosphere (1e-30 m thick) Layer 2: upper caprock (10 m thick) Layers 3-13: Etchegoin (536.23 m thck) Layers 14-27: Macoma-Chanac (679.04 m thick) Layers 28-32: Santa Margarita-McLure (185.94 m thick) The wellbore is placed along node i=51, j=26, and extends vertically along 5 nodes from the top to the bottom of the model. Special instructions when extracting files: Each Gzip archive (ex: prod07.sim1000-sim00099.tar.gz) contains 100 simulations. Gzip archives should be transferred into base directories (ie. In Linux: mkdir prod07; mv prod07.*.tar.gz prod07/.) before extracting, or files will be overwritten. Each sub-simulation tree should have the following file structure pattern (using the linux 'tree' command): |-- prod07 | |-- sim0001 | |-- W31-0.2 | | |-- Q_brn.W31-0.2.sim0001.layers123.tab | | |-- Q_co2.W31-0.2.sim0001.layers123.tab | | |-- sim0001.W31-0.2.no_bg.trans.TDS.red.ntab | | |-- sim0001.W31-0.2.trans.pH.red.ntab | | |-- sim0001.W31-0.2.usnt.CO2_sat.deltabg.red.ntab | | |-- sim0001.W31-0.2.usnt.P.deltabg.red.ntab | |-- W31-0.5 | | |-- Q_brn.W31-0.5.sim0001.layers123.tab | | |-- Q_co2.W31-0.5.sim0001.layers123.tab | | |-- sim0001.W31-0.5.no_bg.trans.TDS.red.ntab | | |-- sim0001.W31-0.5.trans.pH.red.ntab | | |-- sim0001.W31-0.5.usnt.CO2_sat.deltabg.red.ntab | | |-- sim0001.W31-0.5.usnt.P.deltabg.red.ntab | |-- W31-1.0 | | |-- Q_brn.W31-1.0.sim0001.layers123.tab | | |-- Q_co2.W31-1.0.sim0001.layers123.tab | | |-- sim0001.W31-1.0.no_bg.trans.TDS.red.ntab | | |-- sim0001.W31-1.0.trans.pH.red.ntab | | |-- sim0001.W31-1.0.usnt.CO2_sat.deltabg.red.ntab | | |-- sim0001.W31-1.0.usnt.P.deltabg.red.ntab | |-- sim0001.mesh_k16.prod07.trans.genmsh Disclaimer This document was prepared as an account of work sponsored by an agency of the United States government. Neither the United States government nor Lawrence Livermore National Security, LLC, nor any of their employees makes any warranty, expressed or implied, or assumes any legal liability or responsibility for the accuracy, completeness, or usefulness of any information, apparatus, product, or process disclosed, or represents that its use would not infringe privately owned rights. Reference herein to any specific commercial product, process, or service by trade name, trademark, manufacturer, or otherwise does not necessarily constitute or imply its endorsement, recommendation, or favoring by the United States government or Lawrence Livermore National Security, LLC. The views and opinions of authors expressed herein do not necessarily state or reflect those of the United States government or Lawrence Livermore National Security, LLC, and shall not be used for advertising or product endorsement purposes. Lawrence Livermore National Laboratory is operated by Lawrence Livermore National Security, LLC, for the U.S. Department of Energy, National Nuclear Security Administration under Contract DE-AC52-07NA27344. This report was reviewed and released as LLNL-MI-753464.

aquifer↗

Long-term missing value imputation for time series data using deep neural networks

We present an approach that uses a deep learning model, in particular, a MultiLayer Perceptron, for estimating the missing values of a variable in multivariate time series data. We focus on filling a long continuous gap (e.g., multiple months of missing daily observations) rather than on individual randomly missing observations. Our proposed gap filling algorithm uses an automated method for determining the optimal MLP model architecture, thus allowing for optimal prediction performance for the given time series. We tested our approach by filling gaps of various lengths (three months to three years) in three environmental datasets with different time series characteristics, namely daily groundwater levels, daily soil moisture, and hourly Net Ecosystem Exchange. We compared the accuracy of the gap-filled values obtained with our approach to the widely used R-based time series gap filling methods ImputeTS and mtsdi. The results indicate that using an MLP for filling a large gap leads to better results, especially when the data behave nonlinearly. Thus, our approach enables the use of datasets that have a large gap in one variable, which is common in many long-term environmental monitoring observations.

97 MATHEMATICS AND COMPUTING↗

Modeling Green Roof Potential to Mitigate Urban Flooding in a Chinese City

The Middle and Lower Reaches of the Yangtze River (MLRYR) region, which has humid subtropical climate conditions and unique plum rain season, is characterized by a simultaneous high-frequency urban flooding and reduction in groundwater levels. Retrofitting the existing buildings into green roofs is a promising approach to combat urban flooding, especially for a densely developed city. Here, the application potential of the Green Roof System (GRS) and the Improved Green Roof System (IGRS) designed to divert overflowing water from green roofs to recharge groundwater were analyzed in a densely developed city, Nanchang, China. For the first time, the influence of GRS on the hydraulic condition of Combined Sewage System/Storm Water System (CSS/SWS) is analyzed, which is a direct reflection of the effect of GRS on alleviating urban flooding. The simulation results show that GRS can retain about 41–75% of precipitation in a 2-hour timescale and the flooding volumes in the GRS/IGRS region are 82% and 28% less than those of the Traditional Roof System (TRS) in 10- and 100-yr precipitation events, respectively. In the continuous simulations, GRS also enhances Evapotranspiration (ET), which accounts for 39% of annual precipitation, so that reduces the cumulative surface runoff. Considering the IGRS can provide more hydrological benefits than the GRS under the same climate conditions, we may conclude that the widespread implementation of both the GRS and the IGRS in Nanchang and other densely developed cities in the MLRYR region could significantly reduce surface and peak runoff rates.

54 ENVIRONMENTAL SCIENCES↗

Evaluating simplifications of subsurface process representations for field-scale permafrost hydrology models

Abstract. Permafrost degradation within a warming climate poses a significant environmental threat through both the permafrost carbon feedback and damage to human communities and infrastructure. Understanding this threat relies on better understanding and numerical representation of thermo-hydrological permafrost processes and the subsequent accurate prediction of permafrost dynamics. All models include simplified assumptions, implying a tradeoff between model complexity and prediction accuracy. The main purpose of this work is to investigate this tradeoff when applying the following commonly made assumptions: (1) assuming equal density of ice and liquid water in frozen soil, (2) neglecting the effect of cryosuction in unsaturated freezing soil, and (3) neglecting advective heat transport during soil freezing and thaw. This study designed a set of 62 numerical experiments using the Advanced Terrestrial Simulator (ATS v1.2) to evaluate the effects of these choices on permafrost hydrological outputs, including both integrated and pointwise quantities. Simulations were conducted under different climate conditions and soil properties from three different sites in both column- and hillslope-scale configurations. Results showed that amongst the three physical assumptions, soil cryosuction is the most crucial yet commonly ignored process. Neglecting cryosuction, on average, can cause 10 %–20 % error in predicting evaporation, 50 %–60 % error in discharge, 10 %–30 % error in thaw depth, and 10 %–30 % error in soil temperature at 1 m beneath the surface. The prediction error for subsurface temperature and water saturation is more obvious at hillslope scales due to the presence of lateral flux. By comparison, using equal ice–liquid density has a minor impact on most hydrological metrics of interest but significantly affects soil water saturation with an averaged 5 %–15 % error. Neglecting advective heat transport presents the least error, 5 % or even much lower, in most metrics of interest for a large-scale Arctic tundra system without apparent influence caused by localized groundwater flow, and it can decrease the simulation time at hillslope scales by 40 %–80 %. By challenging these commonly made assumptions, this work provides permafrost hydrology scientists an important context for understanding the underlying physical processes, including allowing modelers to better choose the appropriate process representation for a given modeling experiment.

54 ENVIRONMENTAL SCIENCES↗

A multirate mass transfer model to represent the interaction of multicomponent biogeochemical processes between surface water and hyporheic zones (SWAT-MRMT-R 1.0)

Abstract. Surface water quality along river corridors can be modulated by hyporheic zones (HZs) that are ubiquitous and biogeochemically active. Watershed management practices often ignore the potentially important role of HZs as a natural reactor. To investigate the effect of hydrological exchange and biogeochemical processes on the fate of nutrients in surface water and HZs, a novel model, SWAT-MRMT-R, was developed coupling the Soil and Water Assessment Tool (SWAT) watershed model and the reaction module from a flow and reactive transport code (PFLOTRAN). SWAT-MRMT-R simulates concurrent nonlinear multicomponent biogeochemical reactions in both the channel water and its surrounding HZs, connecting the channel water and HZs through hyporheic exchanges using multirate mass transfer (MRMT) representation. Within the model, HZs are conceptualized as transient storage zones with distinguished exchange rates and residence times. The biogeochemical processes within HZs are different from those in the channel water. Hyporheic exchanges are modeled as multiple first-order mass transfers between the channel water and HZs. As a numerical example, SWAT-MRMT-R is applied to the Hanford Reach of the Columbia River, a large river in the United States, focusing on nitrate dynamics in the channel water. Major nitrate contaminants entering the Hanford Reach include those from the legacy waste, irrigation return flows (irrigation water that is not consumed by crops and runs off as point sources to the stream), and groundwater seepage resulting from irrigated agriculture. A two-step reaction sequence for denitrification and an aerobic respiration reaction is assumed to represent the biogeochemical transformations taking place within the HZs. The spatially variable hyporheic exchange rates and residence times in this example are estimated with the basin-scale Networks with EXchange and Subsurface Storage (NEXSS) model. Our simulation results show that (1), given a residence time distribution, how the exchange fluxes to HZs are approximated when using MRMT can significantly change the amount of nitrate consumption in HZs through denitrification and (2) source locations of nitrate have a different impact on surface water quality due to the spatially variable hyporheic exchanges.

58 GEOSCIENCES↗

Techno-Economic Assessment for Opportunities to Integrate Algae Farming with Wastewater Treatment

This report investigates the economic and scalability potential for algal biomass production based on opportunities to couple algae farming with wastewater treatment (WWT). This activity was motivated in part by a recent influx of technology developers who are currently in various stages of planning, construction, and operation of algae facilities for treating municipal wastewater, all making claims of tremendous economic potential for algal WWT relative to other more traditional WWT methods when viewing treated wastewater as the primary product output and algal biomass as a secondary coproduct. In addition to solving for minimum biomass selling price (MBSP) for a farm configured to maximize biomass production while minimizing water footprint (when sourcing makeup water from local groundwater resources at added cost), the algal WWT cases evaluated here also solved for MBSP while assigning a treatment credit as a means to valorize the treated water as a coproduct in the farm model. This enables a consistent comparison against the National Renewable Energy Laboratory’s standard algae farm models.

09 BIOMASS FUELS↗

Xanthos-Lake Dataset

The Xanthos-Lake v1.0 dataset provides the input data, trained machine-learning models, and simulation outputs needed to characterize lake water balance, snow and ice conditions, and mixing-layer temperature within the Xanthos global hydrological modeling framework. The dataset supports lake representation across a wide range of lake sizes and hydroclimatic conditions by combining xLSIM, a basin-specific machine-learning emulator of lake snow, ice, ice-cover fraction, and mixing-layer temperature, with the Xanthos-Lake water-balance model. The archive contains NetCDF datasets used to train and evaluate xLSIM, trained model weights, processed meteorological and lake-property inputs, and basin- and lake-category-specific simulation outputs. These materials are organized into four primary data groups, described below. Snowice_model_inputs: Contains the NetCDF input data used to train xLSIM. The xLSIM machine-learning framework uses three lake-based datasets. The meteorological forcing dataset provides monthly relative humidity, specific humidity, surface wind speed, maximum and minimum air temperature, downward longwave and shortwave radiation, snowfall, surface air pressure, and total precipitation. Lake surface area is included as an additional static predictor. The target-state dataset provides lake ice thickness, snow depth, snow cover, and lake mixing-layer temperature, while a companion lake-surface dataset provides the lake ice-cover fraction. Before training, ice thickness and snow depth are converted from meters to centimeters, mixing-layer temperature is converted from kelvin to degrees Celsius and constrained to nonnegative values, and ice-cover fraction is converted from a fraction to a percentage. The predictor variables are normalized using statistics calculated across the selected lakes and time steps. Snowice_model_outputs: Contains the NetCDF outputs generated by xLSIM. For each basin, xLSIM produces a file containing observed and predicted lake-state variables for the training, validation, and testing periods. The modeled variables include lake ice thickness, snow depth, snow cover, mixing-layer temperature, and lake ice-cover fraction. For basins without a sufficiently persistent snow-and-ice signal, the emulator predicts only mixing-layer temperature. The outputs also include training and validation loss histories, the selected model configuration, identifiers of the lakes used in training, and SHAP-based feature-importance information at the global, lake, and seasonal-regime levels. The trained machine-learning model weights are provided separately within the dataset archive. Together, these files support model evaluation and subsequent coupling with the Xanthos-Lake water-balance framework. XanthosLAKES: Contains the NetCDF input data used by the Xanthos-Lake framework. Monthly meteorological inputs include relative and specific humidity, downward shortwave and longwave radiation, mean, maximum, and minimum air temperature, wind speed, precipitation, snowfall, and surface air pressure. Static lake-property datasets provide lake identifiers, geographic locations, surface area, volume, mean depth, elevation, drainage area, fetch, outlet-routing information, and associated Xanthos grid-cell attributes. Separate bathymetric datasets provide the coefficients of the area–depth and volume–depth relationships for each aggregated lake unit. GLEV-based records provide observed lake surface area and evaporation data used to initialize lake states, define reference conditions, and calibrate and evaluate the model. Xanthos-Lake Outputs: Contains the basin- and lake-category-specific NetCDF outputs generated by Xanthos-Lake. Monthly variables include lake surface area, storage volume, outlet discharge, evaporation rate, evaporation volume, lake–groundwater exchange, lake inflow, ice thickness, snow depth, snow-cover fraction, ice-cover fraction, and mixing-layer temperature. The files also contain lake-specific calibration and validation statistics, including normalized root-mean-square error, mean absolute error, Nash–Sutcliffe efficiency, Kling–Gupta efficiency, and percent bias. Stored calibrated and derived parameters include the weir discharge coefficient, fractional freeboard, groundwater exchange coefficient, reference water level, corresponding reference surface area and storage volume, weir-width adjustment factor, and the fraction of routed inflow entering the lake. Basin identifiers, lake category, simulation period, calibration and validation periods, and parameter-schema information are retained as NetCDF metadata.

Abeshu, Guta [Pacific Northwest National Laborator↗

Data for Grogan et al. "Bringing Hydrologic Realism to Water Markets"

This data set provides model output and post-processing files required to reproduce the results, tables, and figures in the paper "Bringing Hydrologic Realism to Water Markets" by Grogan et al. (in review). Other input data used in this study includes: Lisk, M., Grogan, D., Zuidema, S., Caccese, R., Peklak, D., Zheng, J., Fisher-Vanden, K., Lammers, R., Olmstead, S., & Fowler, L. (2023). Harmonized Database of Western U.S. Water Rights (HarDWR) (Version v1) [Data set]. MSD-LIVE Data Repository. https://doi.org/10.57931/2205619 Two models were used in this study: (1) The University of New Hampshire Water Balance Model WBM, and (2) a Water Market Model. Market model code and model output post-processing code that make use of these data can be found here Model output files are: 1. WBM output files: scenario[x]_wbm_output.zip Where [x] is one of 1, 2, 2a, 3, and 3a Each zipped directory contains 7 gridded NetCDF files, each reporting the 10-year annual average value of a given variable, in units of average mm/day: File Name: wbm_indUseGross_yc.nc; Description: Water withdrawals by industry (part of the urban sector) File Name: wbm_domUseGross_yc.nc; Description: Water withdrawals by the domestic sector (part of the urban sector) File Name: wbm_irrigationGross_yc.nc; Description: Water withdrawals for agriculture File Name: wbm_irrigationExtra_yc.nc; Description: Water withdrawals from unsustainable groundwater for agriculture File Name: wbm_indUseEvap_yc.nc; Description: Consumptive water use by industry File Name: wbm_domUseEvap_yc.nc; Description: Consumptive water use by the domestic sector File Name: wbm_irrigationNet_yc.nc; Description: Consumptive water use by agriculture The file full_cell_area.nc gives the area of each grid cell in km2, which is used for converting water depth to water volume. 2. Water market model output & post processing output Folder: marketTrdSummaries/ Description: Files in this folder are used as input to code 1_WelfareCalculation_actual_trades.R. They summarize historical water right trade transactions in each state. File Name: welfare_gain_by_state_sector.csv; Description: Welfare gains by state and sector, as shown in Figure 3F. Used in code Figure3.R and produced (as a .xlsx file) by code 2_DemandCurves_simulated_trades.R File Name: welfare_data_actual.rdata; Description: welfare gains by WMA from actual historical trades, as shown in Figure 3A. This data is the output of code 1_WelfareCalculation_actual_trades.R File Name: welfare_summary_simulated.xlsx; Description: Welfare gains by state as simulated by the market model in Scenario 1. Produced by code 2_DemandCurves_simulated_trades.R, and used in code 4_WelfareCalculation.R. File Name: welfare_summary_cutoffs.xlsx; Description: Welfare gains by state as simulated by the market model in Scenario 2. Produced by code 3_DemandCurves_simulated_trades_cutoffs.R, and used in code 4_WelfareCalculation.R. File Name: welfare_summary_cutoffs_SGMS.xlsx; Description: Welfare gains by state as simulated by the market model in Scenario 2a. Produced by code 3_DemandCurves_simulated_trades_cutoffs.R, and used in code 4_WelfareCalculation.R. File Name: welfare_data_actual.rdata; Description: Spatial data, actual historical welfare gains by WMA as shown in Figure 3A. Produced by code 4_WelfareCalculation.R and used by code Figure3.R. File Name: welfare_data_simulated.rdata; Description: Spatial data, simulated Scenario 1 welfare gains by WMA as shown in Figure 3B. Produced by code 4_WelfareCalculation.R and used by code Figure3.R. File Name: welfare_data_simulated_cutoffs.rdata; Description: Spatial data, simulated Scenario 2 welfare gains by WMA. Produced by code 4_WelfareCalculation.R and used by code Figure3.R. File Name: welfare_data_simulated_cutoffs_SGMA.rdata; Description: Spatial data, simulated Scenario 2a welfare gains by WMA. Produced by code 4_WelfareCalculation.R and used by code Figure3.R. Additional files are provided for efficient reproduction of tables and figures. These include: File Name: wma_thresold_dates_Scenario2(a).csv; Description: Wet vs. paper right threshold dates for each WMA. Shown in Figure 2A,B. Produced and used by code calculate_thresolds_Figure2.R File Name: WWRTradeBounds (directory); Description: Trade boundary shapefile required to reproduce Figure 3A-D. Used in code Figure3.R File Name: welfare_region_totals.csv; Description: Welfare gains for the entire study region, as shown in Figure 3E. Used in code Figure3.R File Name: Welfare_gain_by_state_sector.csv; Description: Welfare gains by state and sector, as shown in Figure 3F. Used in code Figure3.R and produced (as a .xlsx file) by code 2_DemandCurves_simulated_trades.R File Name: WECC_MERIT_5min_v3b_mask.nc; Description: Gridded file that identified which land grid cells are in the WBM model domain, used for processing in code Figure4.py File Name: Table_1.csv; Description: All data in Table 1, reproducible from WBM output files using code table_1.R

Economics↗

Carbon Dioxide Production in Bedrock Beneath Soils Substantially Contributes to Forest Carbon Cycling

Abstract Soils are widely considered the primary terrestrial organic matter pool mediating carbon transactions with the atmosphere and groundwater. Because soils are both a host and a product of rhizosphere activity, they are thought to mark the location where photosynthetic fixation of carbon dioxide (CO 2 ) is balanced by the oxidation of organic matter. However, in many terrestrial environments, the rhizosphere extends below soils and into fractured bedrock, and it is unknown if the resulting biological and hydrologic dynamics in bedrock have a significant impact on carbon cycling. Here we show substantial production of CO 2 in weathered bedrock at 4–8 m below the thin soils (<0.5 m thick) of a Northern California forest using innovative monitoring technology for sampling gases and water in fractured rock. The deep CO 2 production supports a persistent upward flux of CO 2(g) year‐round from bedrock to soil, constituting between 2% and 29% of the average daily CO 2 efflux from the land surface. When water is rapidly transported across the fractured bedrock vadose zone, nearly 50% of the CO 2 produced in the bedrock dissolves into water, promoting water‐rock interaction and export of dissolved inorganic carbon (DIC) from the unsaturated zone to groundwater, constituting as much as 80% of the DIC exiting the hillslope. Such CO 2 production in weathered bedrock is subject to unique moisture, temperature, biological, and mineralogical conditions which are currently missing from terrestrial carbon models.

54 ENVIRONMENTAL SCIENCES↗

Modelling uranium dioxide corrosion under repository conditions: A pore-scale study of the chemical and thermal processes

This paper investigates the corrosion behaviors of spent uranium dioxide (UO 2 ) fuel when placed in geological repositories. We performed pore-scale reactive transport simulations of the UO 2 corrosion process in a defective fuel rod with different orientations of breach or fracture on its clad. It is found that the corrosion rate has strong dependency on the breach orientation. The highest corrosion rate of UO 2 is calculated when the angle between the groundwater flow direction and the clad fracture reaches 180°. UO 2 corrosion simulations with different flow rates are compared. The results show the higher flow rate accelerates the corrosion of UO 2 fuel. The effect of pH on the corrosion process is also determined. It is indicated that higher pH can limit the corrosion of UO 2 by reducing the reaction rate. The dependence of reaction rate and time on reactive surface area is explored. Spent fuel with lower surface area demonstrates longer lifetime under corrosion conditions. A numerical model coupling thermal conduction and chemical reactions is developed to assess the impact of temperature on the process of UO 2 corrosion. The results show that higher temperature leads to larger corrosion rates for UO 2 . Here, the predicted reaction rates are higher in comparison with the isothermal results. Hence, our results can help improve the fundamental understanding of UO 2 corrosion in geological repositories for long-term storage of spent nuclear fuels and provide guidance for the safe operations and selection of appropriate repositories.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Nitrogen and phosphorus cycling in an ombrotrophic peatland: a benchmark for assessing change

Aims Slow decomposition and isolation from groundwater mean that ombrotrophic peatlands store a large amount of soil carbon (C) but have low availability of nitrogen (N) and phosphorus (P). To better understand the role these limiting nutrients play in determining the C balance of peatland ecosystems, we compile comprehensive N and P budgets for a forested bog in northern Minnesota, USA. Methods N and P within plants, soils, and water are quantified based on field measurements. The resulting empirical dataset are then compared to modern-day, site-level simulations from the peatland land surface version of the Energy Exascale Earth System Model (ELM-SPRUCE).

Salmon, Verity G.↗

Agricultural impacts of sustainable water use in the United States

Abstract Governance measures such as restrictions on groundwater pumping and adjustments to sectoral water pricing have been suggested as response strategies to curtail recent increases in groundwater pumping and enhance sustainable water use. However, little is known about the impacts of such sustainability strategies. We investigate the implications of such measures, with the United States (U.S.) as an example. Using the Global Change Analysis Model (GCAM) with state-level details in the U.S., we find that the combination of these two governance measures can drastically alter agricultural production in the U.S. The Southwest stands to lose upwards of 25% of their total agricultural production, much of which is compensated for by production increases in river basins on the east coast of the U.S. The implementation of future sustainable water governance measures will require additional investments that allow farmers to maximize production while minimizing water withdrawals to avoid potentially detrimental revenue losses.

54 ENVIRONMENTAL SCIENCES↗