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Modeling dust mineralogical composition: sensitivity to soil mineralogy atlases and their expected climate impacts

Soil dust aerosols are a key component of the climate system, as they interact with short- and long-wave radiation, alter cloud formation processes, affect atmospheric chemistry and play a role in biogeochemical cycles by providing nutrient inputs such as iron and phosphorus. The influence of dust on these processes depends on its physicochemical properties, which, far from being homogeneous, are shaped by its regionally varying mineral composition. The relative amount of minerals in dust depends on the source region and shows a large geographical variability. However, many state-of-the-art Earth system models (ESMs), upon which climate analyses and projections rely, still consider dust mineralogy to be invariant. The explicit representation of minerals in ESMs is more hindered by our limited knowledge of the global soil composition along with the resulting size-resolved airborne mineralogy than by computational constraints. In this work we introduce an explicit mineralogy representation within the state-of-the-art Multiscale Online Nonhydrostatic AtmospheRe CHemistry (MONARCH) model. We review and compare two existing soil mineralogy datasets, which remain a source of uncertainty for dust mineralogy modeling and provide an evaluation of multiannual simulations against available mineralogy observations. Soil mineralogy datasets are based on measurements performed after wet sieving, which breaks the aggregates found in the parent soil. Our model predicts the emitted particle size distribution (PSD) in terms of its constituent minerals based on brittle fragmentation theory (BFT), which reconstructs the emitted mineral aggregates destroyed by wet sieving. Our simulations broadly reproduce the most abundant mineral fractions independently of the soil composition data used. Feldspars and calcite are highly sensitive to the soil mineralogy map, mainly due to the different assumptions made in each soil dataset to extrapolate a handful of soil measurements to arid and semi-arid regions worldwide. For the least abundant or more difficult-to-determine minerals, such as iron oxides, uncertainties in soil mineralogy yield differences in annual mean aerosol mass fractions of up to ~ 100 %. Although BFT restores coarse aggregates including phyllosilicates that usually break during soil analysis, we still identify an overestimation of coarse quartz mass fractions (above 2 µm in diameter). In a dedicated experiment, we estimate the fraction of dust with undetermined composition as given by a soil map, which makes up ~ 10 % of the emitted dust mass at the global scale and can be regionally larger. Changes in the underlying soil mineralogy impact our estimates of climate-relevant variables, particularly affecting the regional variability of the single-scattering albedo at solar wavelengths or the total iron deposited over oceans. All in all, this assessment represents a baseline for future model experiments including new mineralogical maps constrained by high-quality spaceborne hyperspectral measurements, such as those arising from the NASA Earth Surface Mineral Dust Source Investigation (EMIT) mission.

54 ENVIRONMENTAL SCIENCES↗

Fire, dust, air and water: Improving aerosol biogeochemistry interactions in ACME. Final report

Aerosol-biogeochemistry interactions will have important consequences for human health, ecosystem services, and climate feedbacks over the next several decades. In this proposal we seek to link how human activities on land, including direct industrial emissions and landscape fires, impact the atmosphere and the biogeochemistry of the ocean and land. Our overall goal was to complement existing work at DOE labs to improve the capability and performance of the E3SM model in short-term, high-resolution projections of climate. Projections of ocean uptake of anthropogenic carbon are highly dependent on the details of the ocean physical and biogeochemistry parameterizations. Potentially equally important are the estimates of increases in iron and soluble nitrogen deposition in aerosols to the open ocean, but there are substantial uncertainties in these feedbacks. The E3SM land model simulates natural and anthropogenic fires, but improvement is needed to more accurately simulate fire responses to climate variability as well as fire contributions to terrestrial climate feedbacks. This proposal addressed four of the six priorities within the ACME/E3SM call by improving the representation of fire, industrial combustion sources, and desert dust and adding iron and soluble iron to the atmospheric chemistry (1). Our work focused on improving ocean biogeochemistry and the response of the oceans to anthropogenic atmospheric iron and nitrogen (3). We also improved the representation of land disturbance on fires and fire mediated carbon cycle feedbacks in the land model (4). Finally we had planned to couple the land, atmosphere and ocean biogeochemical systems (6) and explore how this coupling changes the feedbacks in the climate system. Our work under this proposal was separated into the following 5 tasks: i) improve representation of fire dynamics in both boreal and tropical ecosystems, ii) improve estimates of industrial emissions of iron and phosphorus, iii) improve representation of atmospheric iron, phosphorus and nitrogen transport, chemistry and deposition, iv) improve representation of iron, phosphorus and nitrogen deposition impacts on ocean biogeochemistry, and v) couple emissions into atmosphere, to deposition onto land and ocean biogeochemistry. For all 5 tasks, we conducted offline experiments of the historical period to enable comparison with available aerosol and land surface observations. We had planned to conduct fully coupled simulations, however, these will be conducted as part of the coupling in version 3 and 4 of the E3SM model, and thus have not been completed.

54 ENVIRONMENTAL SCIENCES↗

Risk Considerations of Transitioning CO2-EOR Field to CO2 storage Field: Case Study

In the United States (U.S.), carbon dioxide (CO2) injection wells at EOR sites are currently regulated as Class II wells under the U.S. Environmental Protection Agency’s (EPA) Underground Injection Control (UIC) program while dedicated geological CO2 storage (GCS) wells are considered Class VI wells. A CO2-EOR facility considering a transitioning from tertiary oil recovery to injecting CO2 for the primary purpose of long-term storage is required to obtain a Class VI permit where this transition poses an increased risk to underground sources of drinking water. This study considers how transitioning operations from CO2-EOR to storage can impact reservoir plume and pressure transient in the storage envelope, and how these changes could impact area of review and potential unwanted fluid migration. We developed a case study to assess subsurface response and leakage risks associated with a representative, hypothetical operation in a carbonate reservoir. This reservoir transitions from tertiary hydrocarbon recovery to dedicated GCS. Reservoir simulations were run for a set of credible CO2-EOR scenarios to estimate distributions of fluids phases and pressures throughout the model domain after CO2 flooding as well as forecasting the behavior of the reservoir after the transition to a dedicated storage phase. The evolutions from all simulated scenarios were used as the basis for leakage risk quantification using the National Risk Assessment Partnership’s Open-Source Integrated Assessment Model (NRAP-Open-IAM) with a novel reduced-order model to estimate time-dependent leakage of CO2, brine, and hydrocarbon fluids through potentially leaky wells. Results include a description of reservoir response, an estimate of the areal extent that could potentially be impacted by leakage to underground sources of drinking water, and estimates of the magnitude of potential leakage. Considerations for dedicated storage injection well selection, injectivity, and injection scheme performance and potential leakage risk are presented, with implications for risk assessment of well transition discussed. This study presents a risk-based workflow for the Class II to Class VI well transition. Integrating credible numerical simulation of viable CO2-EOR to dedicated CO2 storage with quantitative risk assessment tools, such as the NRAP-Open-IAM, will provide a valuable means to devise operational scenarios and inform decision-making related to storage benefit, leakage risk, and liability. Presented at the SPE/AAPG/SEG Carbon Capture Utilization and Storage Conference in Houston, TX, March 11-13, 2024.

Liu, Guoxiang↗

An analysis of carrier dynamics in methylammonium lead triiodide perovskite solar cells using cross correlation noise spectroscopy

Using cross correlation current noise spectroscopy, we have investigated carrier dynamics in methylammonium lead triiodide solar cells. This method provides space selectivity for devices with a planar multi-layered structure, effectively amplifying current noise contributions coming from the most resistive element of the stack. In the studied solar cells, we observe near full-scale shot noise, indicating the dominance of noise generation by a single source, likely the interface between the perovskite and the spiro-organic 2,2',7,7'-tetrakis(N,N-di-p-methoxyphenyl-amine)9,9'-spirobifluorene hole-transport layer. In this paper, we argue that the strong 1/f noise term has contributions from both the perovskite layer and interfaces. It displays a non-ideal dependence on photocurrent, S $\propto$ I 1.4 (instead of usual S $\propto$ I 2 ), which is likely due to current-induced halide migration. Finally, we observe generation–recombination noise. We argue that this contribution is due to bimolecular recombination in the perovskite bulk absorption layer. Extrapolating our results, we estimate that at standard 1 sun illumination, the electron–hole recombination time is 5 microseconds.

14 SOLAR ENERGY↗

An Integrated Framework for Risk Assessment of Safety-related Digital Instrumentation and Control Systems in Nuclear Power Plants: Methodology Refinement and Exploration

This report documents activities performed by Idaho National Laboratory (INL) during Fiscal Year (FY) 2023 for the U.S. Department of Energy (DOE) Light Water Reactor Sustainability (LWRS) Program, Risk Informed Systems Analysis (RISA) Pathway, digital instrumentation and control (DI&C) risk assessment project. In FY 2019, the RISA Pathway initiated a project to develop a risk assessment strategy for delivering a technical basis to support effective, and secure DI&C technologies for digital upgrades/designs. A risk assessment-informed framework was proposed for this strategy, which aims to (1) provide a best-estimate, risk informed capability to quantitatively estimate the safety margin obtained from plant modernization, especially for safety-related DI&C systems, (2) support and supplement existing risk informed DI&C design guides by providing quantitative risk information and evidence, (3) offer a capability of design architecture evaluation of various DI&C systems, (4) assure the long-term safety and reliability of safety-related DI&C systems, and (5) reduce uncertainty in costs and support integration of DI&C systems in the plant. To achieve these technical goals, the LWRS-developed framework provides a means to address relevant technical issues by: (1) defining a risk informed analysis process for DI&C upgrade that integrates hazard analysis, reliability analysis, and consequence analysis, (2) applying risk informed tools to address common cause failures (CCFs) and quantify corresponding failure probabilities for DI&C technologies, particularly software CCFs, (3) evaluating the impact of digital failures at the component level, system level, and plant level, and (4) providing insights and suggestions on designs to manage the risks, thus to support the development and deployment of advanced DI&C technologies in nuclear power plants (NPPs). Adding diversity within a system or components is the primary means to eliminate and mitigate CCFs, but diversity also increases system complexity and may not address all sources of systematic failures. Optimization of diversity and redundancy applications for the safety-critical DI&C systems remains a challenge. To deal with the technical issues in addressing potential software CCFs in safety-related DI&C systems of NPPs and supporting relevant design optimization, the proposed framework provides: (a) A best-estimate, risk informed capability to address new technical digital issues quantitatively, focusing on software CCFs in safety-related DI&C systems of NPPs; (b) A common and a modularized platform for DI&C designers, software developers, cybersecurity analysts, and plant engineers to predict and prevent risk in the early design stage of DI&C systems; (c) Technical bases and risk informed insights to assist users address the risk informed alternatives for evaluation of CCFs in safety-related DI&C systems of NPPs; and (d) A risk informed tool that offers a capability of design architecture evaluation of various DI&C systems to support system design decisions in diversity and redundancy applications. The research and development efforts of this project in FY 2023 are focused on refining current methods on software CCF modeling and estimation and exploring additional innovative approaches to risk assessment of DI&C systems to enable a more comprehensive and complete assessment of various safety-related DI&C design architectures. The primary audience of this report are DI&C designers, engineers, and probabilistic risk assessment (PRA) practitioners. This includes stakeholders, such as the nuclear utilities and regulators who consider the deployment and upgrade of DI&C systems, DI&C software developers and reviewers, and cybersecurity specialists. It should be noted that all the analyses are performed for the demonstration of the methodology, not for the evaluation of an actual digital control system. Results are obtained based on limited design information and testing data.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Improved PARE (Pressurized Airborne Release Equipment) for Damage Ratio, Airborne Release Fraction and Respirable Fraction Testing (Version 4)

This paper describes an improved version of the PARE (Pressurized Airborne Release Equipment) system (Sutter 1983a and Sutter 1983b and Ballinger et al 1987) for powder venting testing. This effort seeks to improve the accuracy of risk estimation for the venting of pressurized powders and the venting of gases through pressurized powders. This includes experimental measurement for estimating DR (damage ratio), ARF (airborne release fraction) and RF (respirable fraction) quantities. The present study was performed to address previously indicated problematic factors (i.e. noted gaps) (US DOE 1994).

42 ENGINEERING↗

Dose estimates and their uncertainties for use in epidemiological studies of radiation-exposed populations in the Russian Southern Urals

Many residents of the Russian Southern Urals were exposed to radioactive environmental pollution created by the operations of the Mayak Production Association in the mid- 20 th century. There were two major releases: the discharge of about 1x10 17 Bq of liquid waste into the Techa River between 1949 and 1959; and the atmospheric release of 7.4 * 10 16 Bq as a result an explosion in the radioactive waste-storage facility in 1957. The releases into the Techa River resulted in the exposure of more than 30,000 people who lived in riverside villages between 1950 and 1961. The 1957 accident contaminated a larger area with the highest exposure levels in an area that is called the East Urals Radioactive Trace (EURT). Current epidemiologic studies of the exposed populations are based on dose estimates obtained using a Monte-Carlo dosimetry system (TRDS-2016MC) that provides multiple realizations of the annual doses for each cohort member. These dose realizations provide a central estimate of the individual dose and information on the uncertainty of these dose estimates. In addition, the correlation of individual annual doses over realizations provides important information on shared uncertainties that can be used to assess the impact of shared dose uncertainties on risk estimate uncertainty.This paper considers dose uncertainties in the TRDS-2016MC. Individual doses from external and internal radiation sources were reconstructed for 48,036 people based on environmental contamination patterns, residential histories, individual 90 Sr body-burden measurements and dietary intakes. Dietary intake of 90 Sr resulted in doses accumulated in active bone marrow (or simply, marrow) that were an order of magnitude greater than those in soft tissues. About 84% of the marrow dose and 50% of the stomach dose was associated with internal exposures. The lognormal distribution is well-fitted to the individual dose realizations, which, therefore, could be expressed and easily operated in terms of geometric mean (GM) and geometric standard deviation (GSD). Cohort average GM for marrow and stomach cumulative doses are 0.21 and 0.03 Gy, respectively. Cohort average dose uncertainties in terms of GSD are as follows: for marrow it is 2.93 (90%CI: 2.02–4.34); for stomach and the other non-calcified tissues it is 2.32 (90% CI: 1.78–2.9).

61 RADIATION PROTECTION AND DOSIMETRY↗

The Potential and Cost of Carbon Dioxide Removal Using Direct Air Capture with Land-Based Wind and Utility-Scale Photovoltaics

The rapid deployment of direct air capture and storage (DACS) is critical for achieving emission targets, necessitating precise evaluation of the scale and cost of carbon dioxide removal. This study examines the availability of land, electricity generation, and geologic CO 2 storage within the United States, estimating a technical potential for low-temperature, adsorbent-based DACS to remove approximately 9 gigatonnes of CO 2 annually. By 2050, a substantial portion of this removal could be achieved at net-removed costs below $\$$300/tonneCO 2 , though costs are highly variable depending on factors such as facility scale, construction expenses, climate-dependent productivity and heating efficiency, and geologic storage conditions. In the short term, DACS deployment will help identify key research priorities for advancing technology and reducing removal costs. Concurrently, there is an urgent need for scientifically robust and standardized frameworks for monitoring, reporting, and verifying DACS performance across both established and emerging technologies and energy sources.

Carbon capture↗

Progress Report on Model Development for the Transport of Aerosol Through Microchannels

Accuracy of consequence assessments could be improved by accounting for the leak path deposition of aerosol in the source term. Recent experimental measurements from Sandia (2018) provided evidence of partial microchannel plugging due to particulate deposition. This filtration effect is relevant to the source term assessments and it is not unreasonable to anticipate that aerosol deposition in more realistic geometries could even lead to complete plugging of the leak path. This report summarizes current progress (as of end of Q3 FY 2020) on the development of a phenomenological model of aerosol transport, deposition, and plugging through microchannels. The purpose is to introduce a generic, reliable numerical model for the prediction of aerosol transport, deposition, and plugging in leak paths while accounting for potential plugging formation. This report includes (1) an overview of recent additions and improvements on the recently developed numerical model to analyze the various deposition processes in leak paths, to provide quantitative estimates of penetration factors, and to gain an understanding of the variables that affect them and (2) a summary of recent benchmarking results of the model’s validity with recent experimental measurements from Sandia.

54 ENVIRONMENTAL SCIENCES↗

Solid State Quantum Refrigeration Superconducting, Absorption and Measurement Based (Final Technical Report)

During this DOE grant, DE-SC0017890, in place for the past six years, all proposed research was carried out and published in peer-reviewed papers, as well as other projects that emerged during the research. In that effort the research team accomplished all proposed research, as well as many closely related research projects discovered and conceived of during the grant. These works included “Efficient Quantum Measurement Engines”, a work published in Physical Review Letters, giving a theory of quantum measurement-based engines, which uses quantum measurement as a resource. These engines are designed to efficiently convert energy from the stochastic quantum measurement process into useful work. Further publications include “Experimental Realization of a Quantum Dot Energy Harvester”, a joint theory and experimental work in collaboration with the group of Charles Smith in Cambridge, UK, as well as long time theoretical collaborators, Rafael Sánchez and Björn Sothmann. This work, featured as an Editor’s Suggestion in Physical Review Letters, realized an earlier theoretical proposal of ours, whereby two resonant tunneling quantum dots are connected to a central electronic cavity that is heated by a hot energy source. We also published “Superconducting Quantum Refrigerator: Breaking and Rejoining Cooper Pairs with Magnetic Field Cycles” a work done in collaboration with experimentalist Francesco Giazotto from ENS Pisa, Italy, which also resulted in a patent. This paper, published in Phys. Rev. Applied, advanced the concept of a cyclic fridge based on the normal/superconducting phase transition together with layered materials separated by tunnel junctions. We also completed the proposed research on a heat transistor, publishing “Thermal transistor and thermometer based on Coulomb-coupled conductors”, carried out as a collaboration between my group and theorists Splettstoesser (Lund U., Sweden), Sothmann (U. Duisburg-Essen, Germany), and Sánchez (U. Autónoma de Madrid, Spain). We carried out an analysis of a quantum coupled to a quantum point contact as a sensitive thermometer and heat transistor. We found the optimal statistical estimator for the temperature and compared it with experiments on the same type of devices. We also investigated autonomous quantum absorption refrigerators using quantum dots to cool by using a very hot thermal reservoir to drive heat between two other reservoirs. In the article “Quantifying the quantum heat contribution from a driven superconducting circuit”, we demonstrated that for a driven superconducting circuit, we showed heat flow provided by a hot source to the qubit can be switched on and off by varying external parameters, the frequency and the intensity of the driving. In the work “Stochastic thermodynamic cycles of a mesoscopic thermoelectric engine”, we reconsidered the autonomous thermoelectric heat engine in terms of underlying cycles. Rather than periodic behavior, the cycles were stochastic in nature. Nevertheless, by undertaking a graph theoretical analysis of the elementary transport processed, great quantitative and qualitative insight could be found. We also considered the quantum measurement process and showed that a quantum version of Maxwell’s demon could be related to the work extraction of a quantum system, closely related to arrow-of-time measures for quantum measurement, as described in our article “Thermodynamics of quantum measurement and Maxwell's demon's arrow of time”. This work was selected in Phys. Rev. A as an Editor’s Suggestion. A recent preprint titled “Cyclic Superconducting Quantum Refrigerators Using Guided Fluxon Propagation” accomplished an important piece of this grant: to propose a new kind of quantum refrigerator using the dynamics of fluxons in a type II superconductor. This invention envisioned a race-track type geometry where fluxons are confined. By applying a gradient of magnetic field together with electric current in a Corbino geometry, the circulating fluxons can actively cool a cold reservoir, realizing a new type of cyclic superconducting refrigerator. We also investigated the possibility of thermal control from different points of view. The application of quantum measurement to the system gives a new kind of control on the system of interest – we have pioneered this approach and shown that measurement can boost the thermal power of quantum engines as described in “Continuous measurement boosted adiabatic quantum thermal machines”. The ability to have heat flows on demand is an outstanding challenge, and we have provided new solutions to this problem in Thermal control across a chain of electronic nanocavities” for a chain of electron cavities using gating voltage control. The control methods using qubit/qubit coupling to create absorption fridges at their most fundamental level have also been developed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Spatiotemporal Graph Convolutional Networks for Earthquake Source Characterization

Abstract Accurate earthquake location and magnitude estimation play critical roles in seismology. Recent deep learning frameworks have produced encouraging results on various seismological tasks (e.g., earthquake detection, phase picking, seismic classification, and earthquake early warning). Many existing machine learning earthquake location methods utilize waveform information from a single station. However, multiple stations contain more complete information for earthquake source characterization. Inspired by recent successes in applying graph neural networks (GNNs) in graph‐structured data, we develop a Spatiotemporal Graph Neural Network (STGNN) for estimating earthquake locations and magnitudes. Our graph neural network leverages geographical and waveform information from multiple stations to construct graphs automatically and dynamically by adaptive message passing based on graphs' edges. Using a recent graph neural network and a fully convolutional neural network as baselines, we apply STGNN to earthquakes recorded by the Southern California Seismic Network from 2000 to 2019 and earthquakes collected in Oklahoma from 2014 to 2015. STGNN yields more accurate earthquake locations than those obtained by the baseline models and performs comparably in terms of depth and magnitude prediction, though the ability to predict depth and magnitude remains weak for all tested models. Our work demonstrates the potential of using GNNs and multiple stations for better automatic estimation of earthquake epicenters.

58 GEOSCIENCES↗

Calibration strategy of the PROSPECT-II detector with external and intrinsic sources

This paper presents an energy calibration scheme for an upgraded reactor antineutrino detector for the Precision Reactor Oscillation and Spectrum Experiment (PROSPECT). The PROSPECT collaboration is preparing an upgraded detector, PROSPECT-II (P-II), to advance capabilities for the investigation of fundamental neutrino physics, fission processes and associated reactor neutrino flux, and nuclear security applications. P-II will expand the statistical power of the original PROSPECT (P-I) dataset by at least an order of magnitude. The new design builds upon previous P-I design and focuses on improving the detector robustness and long-term stability to enable multi-year operation at one or more sites. The new design optimizes the fiducial volume by elimination of dead space previously occupied by internal calibration channels, which in turn necessitates the external deployment. In this paper, we describe a calibration strategy for P-II. Here, the expected performance of externally deployed calibration sources is evaluated using P-I data and a well-benchmarked simulation package by varying detector segmentation configurations in the analysis. The proposed external calibration scheme delivers a compatible energy scale model and achieves comparable performance with the inclusion of an additional AmBe neutron source, in comparison to the previous internal arrangement. Most importantly, the estimated uncertainty contribution from the external energy scale calibration model meets the precision requirements of the P-II experiment.

47 OTHER INSTRUMENTATION↗

Model Inputs, Outputs, and Scripts associated with: “Spatial microbial respiration variations in the hyporheic zones within the Columbia River Basin”

This data package is associated with the publication “Spatial microbial respiration variations in the hyporheic zones within the Columbia River Basin” published in the Journal of Geophysical Research: Biogeosciences (Son et al. 2022) available at doi: 10.1029/2021JG006654. This data package includes the key model inputs/outputs of the river corridor model for the Columbia River Basin (CRB) and the model source codes, which were used in the manuscript. The model is a carbon-nitrogen-coupled river corridor model (RCM), and the model is used to quantify hyporheic zone (HZ) aerobic and anaerobic respiration at the NHDPLUS stream reach scales. The RCM used in this study combines empirical substrate models derived from observations and three microbially driven reactions to compute respiration of the HZ for each National Hydrography Dataset (NHD) reach within the CRB. The reactions in HZs of each NHD reach include anaerobic respiration and two-step anaerobic respiration via denitrification. Our HZ respiration estimates are limited to the lotic (or flowing) stream/river systems, and do not account for the respiration process in water column. Note that the RCM only simulates the HZ’s contribution to the dissolved carbon dioxide (CO2) concentrations in the streams, and the CO2 emissions to the atmosphere are not modelled. The model computes at hourly timesteps because of the fast reaction rates. The key input data of the model are exchange flux, residence time, and stream solute (dissolved organic carbon (DOC), dissolved oxygen (DO), and nitrate concentrations). These inputs are constant over time and represent long-term averaged values.This modeling framework successfully quantified HZ respiration components over multiple scales. It revealed key mechanisms driving the spatial variation of HZ aerobic and anaerobic respiration in reaches with varying hydrologic and substrate conditions. Thus, this modeling study offers a testing hypothesis in different river system (e.g., climate and biomes) for the HZ respiration processes, and can be used as a sampling design tool for large-scale HZ experimental studies.This dataset contains five folders: (1) model_inputs, (2) model_outputs, (3) Rscripts, (4) figures, and (5) model_codes. It also contains a readme, file level metadata (FLMD), and data dictionary (dd). Please see the FLMD for a list of all the files contained in this data package and descriptions for each. The model_inputs folder contains the model inputs used to drive the model simulations. The model_outputs folder contains key model output files from the river corridor model. The Rscripts folder contains the Rscripts for pre- and post- processing model results. The figures folder contains the raw figures associated with the manuscript. The model_codes folder includes key model source codes/input files. All files are .jpg, .jpeg, .out, .e, .od, .dat, .sub, .F90, .0, .R, .sbx, .cpg, .sbn, .shx, .shp, .dbf, .prj, .tfw, .tif, .xml, .pdf, or .csv.

54 ENVIRONMENTAL SCIENCES↗

Evaluation of Oxygen Consumption as a Sensitive Measure of Electrical Cable Polymer Insulation Degradation

Polymers used as dielectric materials in nuclear grade electrical cables, such as cross-linked polyethylene (XLPE) and ethylene-propylene rubber (EPR), are long-lived and durable. Estimating the decades-long useful service life of polymers experimentally in a feasible timeframe of weeks or months requires greatly accelerated aging in the laboratory at elevated temperatures and/or gamma dose rates. Many limitations of accelerated aging, such as due to artefacts of the process including diffusion limited oxidation and dose rate effects, have been identified that can make accurate lifetime prediction at service conditions challenging. This can be due to differences in degradation mechanisms between rapid and extended aging or to the presence of induction periods during which early aging is undetectable using common metrics of polymer insulation characterization such as tensile elongation at break. Conceptually, an ideal measure of aging would track clearly and predictably with material changes throughout the lifecycle of the evolving material state from early aging through end of useful life. With such a metric accelerated aging could be performed at much milder conditions, conditions closer to those found in long term service, and end of life calculated from the early data. Oxygen consumption has previously been proposed as a sensitive measure of insulation polymer oxidation that might meet such desirable characteristics. In this work, nuclear cable insulation samples of the two most common types, XLPE and EPR, from two of the most sourced manufacturers, RSCC and The Okonite Company, were subjected to gamma irradiation at dose rates of 100, 200, and 300 Gy/hr for up to 42 days at 26°C. The aged samples were used to evaluate oxygen consumption as a sensitive measure of aging for these materials and these conditions. For comparison and validation, the aged samples were also characterized using the more conventional tests of mass change, density, carbonyl index, and yellowness index. For both materials, oxygen consumption during irradiation was found to track consistently with applied dose—oxygen consumption rate was linear with time. Mass change and carbonyl index were also clearly proportional to exposure dose. Yellowness index, a surface sensitive measure, was observed to increase linearly with dose at low exposure levels before plateauing. Sample density was not observed to change under the conditions explored. Oxygen consumption was found to be a particularly sensitive metric to measure the degradation of polymeric cable insulation exposed to radiation. Oxygen consumption was compared to Arrhenius and time-temperature-superposition methods for activation energy calculation using literature date and found to be a useful and viable alternative for lifetime prediction. The techniques developed in this work are anticipated to be valuable in the estimation of insulation aging rates under mild conditions approaching service conditions. Direction comparison of useful life prediction by oxygen consumption with prediction via Arrhenius methodology for thermal aging and existing methods for radiation and combined thermal/radiation aging would serve to further validate this promising approach and refine our understanding of material-specific aging rates.

36 MATERIALS SCIENCE↗

Human reliability analysis studies from simulator experiments using Bayesian inference

Probabilistic Safety Assessment (PSA) of complex facilities is performed to arrive at the risk posed by them. PSA also accounts for the contribution of the human errors towards the overall risk through Human Reliability Analysis (HRA) in terms of Human Error Probability (HEP). Human operators are part of the system and do not work in isolation. Their performance is influenced by the context in which the actions are performed. As a result, quantification of HEP requires operator performance data under the given context. Some good sources of operator performance data are plant‘s operation data, simulator data and expert judgement. The plant operation data pertaining to HRA is generally sparse. In this situation, a full scope plant simulator provides a good alternative for operator performance data generation. Many of the currently practiced HRA methods have been developed by combining the empirical evidence with expert judgement and contain a lot of uncertainty in their estimates. Bayesian inference is suitable for updating the prior HRA estimates with the simulator evidence to obtain the posterior HEP. Here, posterior HEP has been calculated for postulated accident scenarios in advanced reactor (first of its kind) at design stage, using plant simulator.

97 MATHEMATICS AND COMPUTING↗

High Order Implicit Residual-Based Spatial Discretization Error Estimation for S N Neutron Transport

This work demonstrates our novel residual source spatial discretization error estimator (LeR/TEAD) for a DGFEM-1 discretization and assesses it along with two contemporary estimators, Ragusa and Wang's h -refinement estimator (RW) and Duo, Azmy, and Zikatanov's explicit residual-based estimator (DAZ), on a suite of Method of Manufactured Solutions (MMS) 2D problems and three realistic problem geometries. LeR/TE-AD is attractive because it directly estimates the local error in the angular flux, as opposed to a mere indicator of the error's behavior, on the same mesh and method order as the original numerical solution, thus typically being less computationally intensive than a refinement-based method. On the MMS suite, LeR/TE-AD consistently displayed a reduced performance versus its DGFEM-0 results in terms of accuracy and precision metrics, though it was not typically grossly inaccurate. This is attributed to the irregularities in the true solution across singular characteristics limiting the local accuracy of the numerical flux solution, leading to poor derivative approximations used in the residual approximations. The error transport problem then spreads the error in the residual to nearby cells, causing a greater degree of imprecision that did not afflict DAZ or RW. In testing the estimators on realistic problem geometries, however, LeR/TE-AD fared better. In practice, the true error is much larger in non-idealized geometries like in MMS, and a superlinear true solution means that RW and DAZ are not beneficially biased for DGFEM-1 error estimation. LeR/TE-AD was typically first or second in accuracy, primarily competing with RW, but the latter usually consumed 2-4 times the computational time as LeR/TE-AD, and requires a solution with four times as many unknowns. Furthermore, RW and LeR/TE-AD can be used to compute direct estimates of the error in any quantity of interest that is based on the angular ux solution, such as the fission rate density in a fuel pin, whereas DAZ requires a heuristic extension due to its norm-based nature.

97 MATHEMATICS AND COMPUTING↗

Within‐field soil moisture variability and time‐invariant spatial structures of agricultural fields in the US Midwest

Abstract Understanding soil moisture variability and estimating high‐resolution soil moisture at subfield to field scales is critical for agricultural research and applications. However, systematic investigation of subfield scale soil moisture variability over cropland is still lacking from both measurement and satellite remote sensing. In this study, we aim to investigate (1) the characteristics of within‐field soil moisture distribution over typical cropland in the US Midwest and (2) the capabilities of satellite remote sensing in capturing the spatiotemporal variabilities of soil moisture at subfield scale. Specifically, we conducted soil moisture field experiments in three typical commercial agricultural fields (∼85 acres per field) in central Illinois, representing typical commercial farmlands in the US Midwest, and compared the soil moisture measurements with satellite remote sensing data from optical and active microwave sensors. In each field, dense soil moisture samples (spaced at 50–60 m) were obtained for two dry down events in May and July 2021, and multiple long‐term soil moisture stations were installed. We found prominent time‐invariant spatial structures of soil moisture at within‐field scales both during the dry down period and over longer time scales, and the stability is minimally affected by plant water use during the growing season. Comparing the field campaign measurements with satellite remote sensing data, we found that surface reflectance of shortwave infrared bands, such as SWIR1 (1610 nm) from Sentinel‐2, can capture relative surface soil moisture patterns at within‐field scales, but their relationships with soil moisture are field specific. These findings and the improved understanding of within‐field soil moisture dynamics could potentially help future research on high‐resolution soil moisture estimation with multi‐source remote sensing data.

Yang, Yi↗

An adjoint-based optimization method for jointly inverting heterogeneous material properties and fault slip from earthquake surface deformation data

SUMMARY Analysis of tectonic and earthquake-cycle associated deformation of the crust can provide valuable insights into the underlying deformation processes including fault slip. How those processes are expressed at the surface depends on the lateral and depth variations of rock properties. The effect of such variations is often tested by forward models based on a priori geological or geophysical information. Here, we first develop a novel technique based on an open-source finite-element computational framework to invert geodetic constraints directly for heterogeneous media properties. We focus on the elastic, coseismic problem and seek to constrain variations in shear modulus and Poisson’s ratio, proxies for the effects of lithology and/or temperature and porous flow, respectively. The corresponding nonlinear inversion is implemented using adjoint-based optimization that efficiently reduces the cost function that includes the misfit between the calculated and observed displacements and a penalty term. We then extend our theoretical and numerical framework to simultaneously infer both heterogeneous Earth’s structure and fault slip from surface deformation. Based on a range of 2-D synthetic cases, we find that both model parameters can be satisfactorily estimated for the megathrust setting-inspired test problems considered. Within limits, this is the case even in the presence of noise and if the fault geometry is not perfectly known. Our method lays the foundation for a future reassessment of the information contained in increasingly data-rich settings, for example, geodetic GNSS constraints for large earthquakes such as the 2011 Tohoku-oki M9 event, or distributed deformation along plate boundaries as constrained from InSAR.

Geochemistry & Geophysics↗