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DOE OSTI2025

Diagnostics: Chapter 8 of the special issue: on the path to tokamak burning plasma operation

This chapter presents the activity conducted by the ITPA topical group (TG) on Diagnostics over about the last 15 years. Following a general introduction of the ITER Diagnostics led by their measurement roles, the document is organized in several subchapters detailing the design support, research and development activity conducted by each of the specialist working groups (WGs) of the TG. Please note that the magnetic diagnostics were supported at the TG without a specific WG. Their status is included in the general introduction. In the following some highlights of the subchapter’s contents are provided. Recent advances in ITER first wall (FW) diagnostics for the measurements of plasma-metallic wall interaction in support of the ITER research plan are reported. An InfraRed imaging Video Bolometer for ITER has been developed and tested on several tokamaks to measure the radiated power loss. A laser-induced breakdown spectroscopy (LIBS) technique which utilizes a pulsed laser beam to ablate locally by forming a crater, will measure local tritium inventory in the FW material. Real-time Residual Gas Analyzers will measure the neutral gas composition in a divertor port and an equatorial port during plasma operation. Due to the full metallic FW environment, the plasma-wall interaction in ITER will face several challenges such as the compromised radiated power and divertor heat flux measurements by reflection. Ray tracing and analysis codes have been developed to eliminate and correct the effects of reflection in the measurements. The characteristics of the reflecting surfaces depending on the roughness and angle of the incidence have been measured by dedicated experiments, and the results were applied to the reflection elimination. For the measurement of the metallic impurity radiation induced by eroded metallic atoms, a vacuum ultraviolet spectrometer has been developed and tested. An extensive thermonuclear diagnostic suite will be required to support the operation of ITER and the planned experimental program for future burning plasma experiments. Due to the harsh environmental conditions, the implementation of diagnostic systems in ITER is a major challenge. These conditions include high levels of neutron and gamma fluxes, neutron heating, particle bombardment. Therefore, the selection and design of diagnostic systems must take into account a number of phenomena previously unseen in diagnostic design. For this reason, the measurement of neutrons and confined or lost fast ions, with particular emphasis on alpha particles, is critical to ITER. The diagnostics associated with these measurements will be important for future plasma-burning experiments at ITER. The high neutron emission and very large plasma size in ITER make neutron diagnostics the main diagnostic method used to measure plasma parameters such as fusion power, fusion power density, ion temperature, energy of fast ions and their spatial distributions in the plasma core. Active spectroscopy techniques are methods where a neutral particle beam is injected into the plasma and information on plasma parameters is extracted from the measurement of line emission resulting from the beam-plasma interaction, either by plasma ions or by beam atoms. Spatial localization is achieved by crossing the beamline and multiple observation lines. The ITER plasma will be a high temperature, moderately dense, fully ionized collisional plasma. The plasma facing surfaces are principally metallic being fashioned from beryllium or tungsten but many other elements, arising from either structural or from operational needs, may enter this plasma. The energy range of the emitted photons range from meV (infra-red) to multi keV (x-rays) and originate from all areas of the plasma volume. The primary role of passive emission diagnostics is to identify what is in the plasma from spectral signatures. Extracting quantitative information from these measurements such as impurity content, ion temperature, rotation, degree of detachment and radiated power depends on calibrated instruments, a physics model of the atomic and molecular processes and plasma transport and an analysis workflow that takes into account environmental effects such as reflections. The particular needs for ITER have prompted a multi-machine, many-year effort to address all these aspects and this chapter reviews the work on diagnostic design, experiments and new analysis techniques. An overview of the laser diagnostics to be implemented on ITER is also provided in this paper. This includes descriptions of the Thomson scattering in the core, edge and divertor regions, polarimetry and interferometry diagnostics used for measuring plasma density and also measurements of helium density in the divertor using Laser Induced Flourescence. Techniques which can allow improvements on current measurements are also addressed in particular expanding poloidal polarimetry measurements to measure field fluctuations and proposed use of dispersion interferometery which has a number of advantages over existing methods. This paper identifies particular areas where further research and testing on existing tokamaks is useful even at this advanced stage to inform the design of diagnostics for ITER. Outstanding areas of concern for the implementation of laser diagnostics, in particular with a view to reliable operation are identified. An overview of the latest developments of microwave diagnostic systems and techniques is given. The primary focus is the contributions for ITER—the next step burning plasma experiment—which is supplemented by describing recent progress of techniques applicable for fusion experiments beyond ITER. The contributions are intentionally kept concise, and are being supplemented by a rich list of references for further studies. Radiation induced effects are receiving continuous and well-deserved attention of the ITER diagnostic community and they are in many cases one of the primary design drivers of the ITER diagnostic systems. The paper summarizes recent progress in this area focusing primarily on the ITER diagnostics but in some cases provides also outlook for the possible solutions for even more demanding radiation environment of fusion reactors beyond ITER. Despite advancements in the area of modeling and simulation of various radiation induced effects, experimental testing in a nuclear environment as close as possible to the target one is still seen as unavoidable for proper qualification of particular diagnostic functional elements. Recent advancement within three diagnostic areas: optical diagnostics, magnetics and bolometers is covered. Encouraging results on qualification of silica glass vacuum window assemblies are presented. In the area of magnetic sensors, progress of irradiation tests performed on ITER in-vessel LTCC inductive sensors is presented with outlook for novel technological approaches to inductive sensors utilizing thick printing and photolithography technologies being highlighted. Summary of advancements in the area of steady state magnetic field sensors based on Hall effect is given. New results of neutron irradiation test of the ITER borosilicate glass inserts for vacuum electrical feedthroughs are summarized finding negligible swelling at target level of neutron fluence. Off-line irradiation tests of fiber optic current sensors for plasma current measurement demonstrated that both for gamma doses up to 5 MGy and a total neutron fluence up to 10 15 cm −2 , radiation induced changes are still compatible with required measurement accuracy on ITER. The ITER bolometers are given as an example how considering radiation effects may influence the diagnostic design. Finally, outlook for future main R&D directions is outlined. All optical and laser-based diagnostics in ITER will be using mirrors to guide plasma radiation toward detectors, cameras and sensors. In the hostile plasma, radiation and particle environment the optical characteristics of diagnostic mirrors will degrade directly affecting the entire performance of involved diagnostic systems. An assessment of factors affecting mirror performance is provided. Among the prime adverse factors are deposition of plasma impurities, sputtering of mirror surface and steam ingress in the vicinity of mirrors. Within the International Tokamak Physics Activity with active support by ITER central team and domestic agencies, the structured research and development (R&D) program on mitigation of risks for diagnostic mirrors is underway. Within this program the mirror material development, the passive mitigation of mirror degradation by using diagnostic ducts and shutters along with an active mirror recovery program comprising the in-situ mirror cleaning and calibration is underway. Recent developments in diagnostic mirror R&D are described in this Chapter along with an example of their implementation of R&D solutions in ITER Infrared Thermography diagnostic. An assessment of still open engineering and physics questions, considerations on mirror risks during an early phase of ITER operation are given along with an overview of diagnostic mirror evolution in the late ITER operation stage toward the demonstration fusion power plant. Several crucial areas of diagnostic R&D outlined in ITER Research Plan are addressed. The basic control groups in a fusion reactor can be broken-down in five categories: (1) plasma position, magnetic configuration, and plasma current control, (2) profile control and confinement optimization, (3) MHD control and suppression, (4) edge dissipation control, radiation and plasma exhaust control and (5) break-down optimization. These categories are coupled via the physics (a control action in one domain will affect the other domains) and via shared actuators (e.g. ECRH for impurity accumulation avoidance, current density distribution control and MHD suppression). Consequently, a supervisory control system should determine the priority of the various control tasks, their couplings, and the interfaces with the safety and interlock system. For the systematic development of the various controllers taking the complexity of the plasma and the control system into account, a model-based approach is required. A short historical overview is given of the developments in systems and control theory and control engineering with special emphasis on those developments that are most relevant for Nuclear Fusion research and operation. An overview is given of the state of the field of fusion plasma control for the control categories. It will be shown how synthetic diagnostics are being developed in ITER and how they are used in diagnostic design and design validation and how they can be in model-based controller synthesis using relatively simple models. In modern control methods, multiple diagnostics are used to constrain relatively simple models. The constrained models provide an estimate for the state. This opens the route to state controllers, such as model predictive control. A major challenge in nuclear fusion research is the coherent combination of data from heterogeneous diagnostics and modeling codes for machine control and safety as well as physics studies. Measured data from different diagnostics often provide information about the same subset of physical parameters. Additionally, information provided by some diagnostics might be needed for the analysis of other diagnostics. A joint analysis of complementary and redundant data allows, e.g. to improve the reliability of parameter estimation, to increase the spatial and temporal resolution of profiles, to obtain synergistic effects, to consider diagnostics interdependencies and to find and resolve data inconsistencies. Physics-based modeling and parameter relationships provide additional information improving the treatment of ill-posed inversion problems. A coherent combination of all kind of available information within a probabilistic framework allows for improved data analysis results. The concept of integrated data analysis (IDA) in the framework of Bayesian probability theory is outlined and contrasted with conventional data analysis. Components of the probabilistic approach are summarized and specific ingredients beneficial for data analysis at fusion devices are discussed.

ITER↗

DOE OSTI2022

Forecasting distributed energy resources adoption for power systems

Failing to incorporate accurate distributed energy resource penetration forecasts into long-term resource and transmission planning can lead to cost inefficiencies at best and system failures at worst. We have developed an open-source tool that employs an advanced Bass specification to calibrate and forecast technology adoption. The advanced specification includes geographic clustering, exogenously estimated market size, and dynamic time steps. Training on historical adoption of rooftop photovoltaics at the U.S. county-level and using detailed techno-economic estimates, our model achieves a two-year average mean-absolute-percentage-error of 19% in predicting system counts at the county-level, weighted by population. Model error was negatively correlated with market maturity - the error was 12% for counties in states with at least 28 W-per-capita of installed capacity. The advanced specification significantly reduces unweighted forecasting percent error compared to a conventional Bass specification: from 196% to 25% for capacity and from 226% to 22% for system count.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2024

Profitability, Scalability and Optimized Siting for Waste-to-Energy Supply Chains: A Case Study on Hydrothermal Liquefaction

Waste-to-Energy (WtE) conversion technologies have the potential to simultaneously reduce waste volumes, treatment-related emissions, and carbon intensity while producing valuable energy services. However, questions remain regarding under which conditions emerging WtE technologies are feasible to deploy. In this project, we develop an optimized siting method for WtE technologies to assess cost-effective WtE processor locations, throughput scales, and profitability. We apply the model using Hydrothermal Liquefaction (HTL) as an example WtE technology. We develop calibrated capital and operating expense cost curves based on literature data to study the techno-economic characteristics of WtE supply chains. Prior to solving the siting optimization, we analyze the model parameters to describe organic waste management system behavior under four different HTL deployment configurations: Co-Processing, where HTL plants send biocrude to existing conventional refineries via assumed pipelines; Co-Location, where biorefineries are co-located with HTL plants; and two alternative Standalone Biorefining cases, where distributed HTL plants transport biocrude intermediate via either assumed pipelines or trucking to centralized biorefineries. We also define and apply several feedstock gate fee calculations, representing different revenue distribution options, to investigate how bioproduct value could impact WtE supply chain economics in terms of waste producer and processor profit or cost reduction.

09 BIOMASS FUELS↗

DOE OSTI2024

Hierarchical Bayesian modeling for Inverse Uncertainty Quantification of system thermal-hydraulics code using critical flow experimental data

The best estimate plus uncertainty methodology in nuclear system thermal-hydraulic studies necessitates a comprehensive understanding of uncertainties in system code predictions. The forward uncertainty quantification (UQ) process involves the propagation of input uncertainties through the computational models to obtain uncertainties in the outputs. To this end, achieving an accurate estimation of input uncertainties is important, which is the focus of inverse UQ (IUQ). Traditionally, research in Bayesian IUQ within the nuclear engineering domain has largely relied on single-level Bayesian inference. While being effective for relatively small datasets, this approach encounters limitations for cases with large datasets. The use of a single-level model may prove inefficient, as the resultant posterior distributions can significantly differ when distinct subsets of data are employed. To address this issue, we employ an hierarchical Bayesian model for IUQ. Furthermore, this approach involves organizing observations into different groups based on the test conditions, thereby accommodating varying calibration parameters across these distinct groups. In this study, we developed and implemented a hierarchical Bayesian IUQ method to consider the grouping effect of critical flow measurement data from various geometries. Comparing the outcomes of IUQ under different selections of test data using hierarchical Bayesian IUQ against those obtained from single-level Bayesian IUQ, the forward propagation of hierarchical Bayesian IUQ results demonstrates a notably improved agreement with the experimental data.

42 ENGINEERING↗

DOE OSTI2025

Deep Neural Network Assisted Distributed Strain and Temperature Fiber Sensor System for Natural Gas Pipeline Monitoring

Natural gas pipeline integrity monitoring is crucial to detect potential leaks, find structural issues, and prevent environmental damage. This article presents a system of natural gas pipeline monitoring that uses a specialized double Brillouin peak sensing fiber along with the Brillouin optical time domain analysis (BOTDAs) technique. The calibrated sensing fiber coefficients for strain and temperature are 41.8 kHz/ με and 0.9 MHz/°C for peak 1; and 47.2 kHz/ με , and 1.11 MHz/°C for peak 2, respectively. Initially, lab tests were performed by installing a short section of double Brillouin peak fiber (DBPF) on a 1-in steel pipe under pressure up to 1000 per square inch (psi) at elevated temperatures. Simultaneous distributed measurements of temperature and pressure-induced hoop strain were successfully measured. Considering the long processing speed to extract Brillouin frequency shift (BFS), we employ a novel probabilistic deep neural network (PDNN) framework for rapid BFS prediction. Additionally, using the Finite Element Method, the effects of the pipeline pressure on hoop strain were modeled and compared to the experimental hoop strain under the same set of pipeline conditions. Finally, an actual 4-in outer diameter steel natural gas pipeline was used for pilot-scale tests, where hoop strain was measured at various pressure levels. Leaks were simulated to demonstrate accurate pipeline integrity monitoring. At an internal pipe pressure of 1000 psi, hoop strain of approximately 300 με was observed, and the sensitivity was calculated as 0.28 με /psi. The results of this pilot-scale study demonstrated that the system is capable of performing distributed monitoring sufficient to detect pipeline pressure and the presence of leaks to ensure the safe operation of gas pipelines in the field.

03 NATURAL GAS↗

DOE OSTI2025

Informing electrification strategies of residential neighborhoods with urban building energy modeling

Electrifying end uses is a key strategy to reducing GHG emissions in buildings. However, it may increase peak electricity demand that triggers the need to upgrade the existing power distribution system, leading to delays in electrification and needs of significant investment. There is also concern that building electrification may cause an increase of energy costs, leading to further energy burden for low-income communities. This study uses the urban scale building modeling tool CityBES to assess the electrification impacts of more than 43,000 residential buildings in a neighborhood of Portland, Oregon, USA. Energy efficiency upgrades were investigated on their potential to mitigate the increase of peak electricity demand and energy burden. Simulation results from the calibrated EnergyPlus models show that electrification with heat pumps for space heating and cooling as well as for domestic water heating can reduce CO2e emissions by 38%, but increase peak electricity demand by about 9% from the baseline building stock. Combining electrification measures and energy efficiency upgrades can reduce CO2e emissions by 48% while reducing peak electricity demand by 6% and saving the median household energy costs by 28%. City and utility decision makers should consider integrating energy efficiency upgrades with electrification measures as an effective residential building electrification strategy, which significantly reduces carbon emissions, caps or even decreases peak demand while reducing energy burden of residents.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2022

ASPIRES: Airport Shuttle Planning and Improved Routing Event-driven Simulation

Most of the existing traffic simulation packages require significant calibration work to be able to reflect reality. To evaluate special operations including emerging technologies, a microscopic simulation that tracks detailed interactions of all the elements of the traffic systems is usually needed. This type of simulation is usually computationally demanding. This work developed an Airport Shuttle Planning and Improved Routing Event-driven Simulation (ASPIRES) package to simulate and evaluate current, potential, and future airport shuttle operations. Here, the simulation was driven by data and thus did not require much calibration effort. The discrete-event simulation nature of ASPIRES makes the simulation computationally efficient. Simulating 1 day of shuttle operations takes less than 2s. The study site of this work is the Dallas/Fort Worth International Airport in the U.S. The shuttle service that connects the five terminals of the airport and the rental car center was studied. Travel times, dwell times, and passenger arrivals were simulated using empirical distributions derived mainly from real data to capture the stochastic nature of the rental car center shuttle bus operations. Data on bus miles traveled, bus energy consumption, passenger wait times, and passengers left behind at stops were collected to study the trade-off between energy use and passenger experience. Electric bus and on-demand bus operations were also included. The simulation outputs can show passengers statistics at terminals, shuttles statistics, and charging station statistics. ASPIRES cannot be used to model a generic traffic system but is well-suited for fleet systems.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2020

Probabilistic Solar Power Forecasting Using Bayesian Model Averaging

There is rising interest in probabilistic forecasting to mitigate risks from solar power uncertainty, but the numerical weather prediction (NWP) ensembles readily available to system operators are often biased and underdispersed. We propose a Bayesian model averaging (BMA) post-processing method suitable for forecasting power from utility-scale photovoltaic (PV) plants at multiple time horizons up to at least the day-ahead timescale. BMA is a kernel dressing technique for NWP ensembles in which the forecast is a weighted sum of member-specific probability density functions. We tailor BMA for utility-scale PV forecasting by modeling power clipping at the AC inverter rating and advance the theory of BMA with a new beta kernel parameterization that accommodates theoretical constraints not previously addressed. BMA is demonstrated for a case study of 11 utility-scale PV plants in Texas, forecasting at hourly resolution for the complete year 2018. BMA's mixture-model approach mitigates underdispersion of the raw ensemble to significantly improve forecast calibration, while consistently outperforming an ensemble model output statistics (EMOS) parametric approach from the literature. At 4-hour lead time, the BMA post-processing achieves continuous ranked probability skill scores of 2--36% over the raw ensemble, with consistent performance at multiple lead times suitable for power system operations.

14 SOLAR ENERGY↗

DOE OSTI2026

Consumer safety-oriented scheduling of rotating power outages during heat waves

Extreme heat events have widespread effects on power systems, reducing available generation capacity, limiting transmission capabilities, and causing unusual demand patterns on the consumer side. As these combined effects expose bulk transmission systems to potential large-scale blackouts, utilities may be required to schedule and apply rotating outages, by temporarily and alternately disconnecting distribution substations to reduce overload. However, utilities lack mechanisms to inform these events, exacerbating the negative effects of heat waves on affected communities. This paper introduces a novel framework for scheduling rotating outages during heat waves while considering impacts on consumers’ safety. Instead of random sequential load shedding, we propose a methodology to rotate power outages considering a metric that quantifies the indoor overheating risk of groups of consumers during a power outage. The overheating risk is derived from a detailed building simulation using CityBES, where the buildings are modeled based on available data—use type, year built, floor area, number of stories, location—while presence of air conditioning and occupancy are calibrated from smart meter data. Based on the metric, an algorithm to schedule the rotating outages is applied to prioritize feeders for disconnection at each hour according to their overheating risk to meet a utility load reduction target. Applied to two substations and seven feeders in the Portland General Electric territory, the results show that this approach effectively leads to the lowest overheating risk during the resulting outage schedules, with an average 10.1% lower overheating compared to uninformed schedules.

Building thermal simulation↗

DOE OSTI2022

Model files for estimating snow dynamics and stable water isotopes across the East River, CO.

A coupled hydrologic and snowpack stable water isotope model is used to assesses controls on isotopic inputs across the East River, Colorado, a large, mountainous basin. The hydrologic model uses the semi-empirical, spatially distributed and publicly available U.S. Geological Survey numerical code Precipitation-Modelling Runoff System (PRMS). Water and energy are tracked daily through the atmosphere, canopy and subsurface at a 100-m grid resolution. The isotope mass balance model follows previous work by Ala-aho et al. (2017) to track stable isotopes entering the soil system as snowmelt or rain. Water stores and fluxes needed for the isotope model use hydrologic model output for each timestep and model modeled grid location. This data package provides all files related to the hydrologic model (executable, input and output files), the isotopic model calibration and the historic isotopic model (water years 2015-2020). The isotope model source code and executable are provided. The file "readme.txt" includes information on the file structure, steps to run the model, and description of included folders.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

Can Wholesale Electricity Markets Achieve Resource Adequacy and High Clean Energy Generation Targets in the Presence of Self-Interested Actors?

Wholesale electricity markets are intended to incentivize system generation investments and operations outcomes that meet evolving system needs. In this work, we evaluate the effectiveness of wholesale market structures, rules and policies in achieving system resource adequacy (RA) and clean energy targets in the presence of self-interested generation investors using the Electricity Markets and Investment Suite Agent-based Simulation (EMIS-AS) model. Results highlight that both capacity markets and operating reserve demand curves (ORDCs) can help achieve a reliable system but with different RA compliance timelines and distribution of generation technologies. Structures with capacity markets tend to favor more capital-intensive peaking technologies while reducing wind and solar build-outs due to suppressed energy and clean energy market prices, particularly in the absence of strong clean energy targets. Conversely, ORDCs improve the commitment of available generation units, but this comes at the expense of higher system costs and renewable generation curtailment. We also find that well-calibrated static capacity demand curves can yield similar reliability and total cost compared to capacity market demand curves informed dynamically by resource adequacy while also yielding stable annual capacity prices. Different approaches to formulating ORDC curves can also yield key trade-offs, namely that a more efficient treatment of storage chronology results in lower ORDC curves and prices, yielding less investment and cost but at the expense of reliability. Finally, the effectiveness of wholesale electricity markets in practically achieving very high clean energy generation targets highly depends on the cost-competitiveness of clean energy technologies that can support critical balancing needs across multiple timescales.

capacity expansion↗

DOE OSTI2023

Toward Improved Regional Hydrological Model Performance Using State-Of-The-Science Data-Informed Soil Parameters

Accurate soil moisture and streamflow data are an aspirational need of many hydrologically relevant fields. Model simulated soil moisture and streamflow hold promise but models require validation prior to application. Calibration methods are commonly used to improve model fidelity but misrepresentation of the true dynamics remains a challenge. In this study, we leverage soil parameter estimates from the Soil Survey Geographic (SSURGO) database and the probability mapping of SSURGO (POLARIS) to improve the representation of hydrologic processes in the Weather Research and Forecasting Hydrological modeling system (WRF-Hydro) over a central California domain. Our results show WRF-Hydro soil moisture exhibits increased correlation coefficients ( r ), reduced biases, and increased Kling-Gupta Efficiencies (KGEs) across seven in situ soil moisture observing stations after updating the model's soil parameters according to POLARIS. Compared to four well-established soil moisture data sets including Soil Moisture Active Passive data and three Phase 2 North American Land Data Assimilation System land surface models, our POLARIS-adjusted WRF-Hydro simulations produce the highest mean KGE (0.69) across the seven stations. More importantly, WRF-Hydro streamflow fidelity also increases, especially in the case where the model domain is set up with SSURGO-informed total soil thickness. The magnitude and timing of peak flow events are better captured, r increases across nine United States Geological Survey stream gages, and the mean KGE across seven of the nine gages increases from 0.12 to 0.66. Our pre-calibration parameter estimate approach, which is transferable to other spatially distributed hydrological models, can substantially improve a model's performance, helping reduce calibration efforts and computational costs.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

Wholesale Electricity Markets and Resource Adequacy with High Clean Energy Generation Targets

capacity expansion↗

DOE OSTI2025

Physics-based hybrid machine learning for critical heat flux prediction with uncertainty quantification

Critical heat flux (CHF) is a key quantity in nuclear system modeling due to its impact on heat transfer, safety margins, and reactor performance. This study develops and validates an uncertainty-aware hybrid modeling approach that combines machine learning with physics-based models to predict CHF in cases of dryout. The Biasi and Bowring empirical correlations were paired with three ML uncertainty quantification (UQ) techniques: deep neural network (DNN) ensembles, Bayesian neural networks (BNNs), and deep Gaussian processes (DGPs). A pure ML model without a base model was evaluated for comparison. Model performance was assessed under plentiful (7,350 points) and limited (9 points) training data scenarios using parity, uncertainty distributions, and calibration curves. Results show that the Biasi hybrid DNN ensemble achieved the best overall performance, with a mean absolute relative error of 1.846%, and well-calibrated uncertainty estimates. The BNN-based hybrids showed slightly higher error (2.14%) but superior uncertainty calibration. DGP models underperformed, with over 6% error and poor uncertainty calibration. All hybrid models outperformed pure machine learning configurations, demonstrating resistance against data scarcity. These findings indicate that hybrid modeling significantly improves predictive accuracy, interpretability, and resilience to data scarcity. The integration of uncertainty awareness provides actionable confidence in CHF predictions, which is vital for safety-critical decisions in nuclear applications. This hybrid approach offers a viable pathway for deploying ML models in reactor analysis tools while preserving domain knowledge and physical consistency.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2022

Joint estimation of biogeochemical model parameters from multiple experiments: A bayesian approach applied to mercury methylation

Here, to characterize complex biogeochemical systems, results from multiple experiments, where each targets a specific subprocess, are commonly combined. The resulting datasets are interpreted through the calibration of biogeochemical models for process inference and predictions. Commonly used calibration approaches of fitting datasets from individual experiments to subprocess models one at a time is prone to missing information shared between datasets and incomplete uncertainty propagation. We propose a Bayesian joint-fitting scheme addressing the above-mentioned concerns by jointly fitting all the available datasets, thus calibrating the entire biogeochemical model in one go using Markov Chain Monte Carlo (MCMC). The identification of null spaces in the parameter distributions from MCMC guided the simplification of certain subprocess models. For example, fast kinetic sorption was replaced by equilibrium sorption, and Monod demethylation was replaced by first-order demethylation. Joint fitting of datasets resulted in complete uncertainty propagation with parameter estimates informed by all available data.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Simulating measurable ecosystem carbon and nitrogen dynamics with the mechanistically defined MEMS 2.0 model

Abstract. For decades, predominant soil biogeochemical models have used conceptual soil organic matter (SOM) pools and only simulated them to a shallow depth in soil. Efforts to overcome these limitations have prompted the development of the new generation SOM models, including MEMS 1.0, which represents measurable biophysical SOM fractions, over the entire root zone, and embodies recent understanding of the processes that govern SOM dynamics. Here we present the result of continued development of the MEMS model, version 2.0. MEMS 2.0 is a full ecosystem model with modules simulating plant growth with above- and belowground inputs, soil water and temperature by layer, decomposition of plant inputs and SOM, and mineralization and immobilization of nitrogen (N). The model simulates two commonly measured SOM pools – particulate and mineral-associated organic matter (POM and MAOM, respectively). We present results of calibration and validation of the model with several grassland sites in the US. MEMS 2.0 generally captured the soil carbon (C) stocks (R2 of 0.89 and 0.6 for calibration and validation, respectively) and their distributions between POM and MAOM throughout the entire soil profile. The simulated soil N matches measurements but with lower accuracy (R2 of 0.73 and 0.31 for calibration and validation of total N in SOM, respectively) than for soil C. Simulated soil water and temperature were compared with measurements, and the accuracy is comparable to the other commonly used models. The seasonal variation in gross primary production (GPP; R2 = 0.83), ecosystem respiration (ER; R2 = 0.89), net ecosystem exchange (NEE; R2 = 0.67), and evapotranspiration (ET; R2 = 0.71) was well captured by the model. We will further develop the model to represent forest and agricultural systems and improve it to incorporate new understanding of SOM decomposition.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

Leveraging operational information from wastewater injection wells to evaluate CO 2 injection performance for carbon storage applications in the Appalachian Basin

Abstract Geologic parameters, geophysical logging, injection testing, and operational metrics from wastewater injection wells were integrated to develop a preliminary design of a carbon storage facility in the Appalachian Basin. A scattered group of 10–20 commercial wastewater injection wells dispose off produced water from oil and gas wells in the region, utilizing a sequence of stacked deep saline formations for injection zones. These wastewater injection wells provide practical benchmarks for understanding the feasibility of carbon dioxide (CO 2 ) storage. Geologic models were developed based on characterization data from the wastewater injection wells. Reservoir simulations were calibrated according to injection testing and operational data from the wastewater injection wells. Long‐term operational data on injection flow rates and pressures measured in the wastewater injection wells were especially useful to evaluate the performance of carbon storage applications. The simulations were used to estimate injection pressures, radius of CO 2 saturation, and pressure response for industrial scale CO 2 storage applications. Results were also used to provide a design basis in terms of number of injection wells, well spacing, area of review, injection system components, monitoring plan, and CO 2 pipeline distribution system. The analysis demonstrates that there is sufficient injectivity in the deep saline formations in the west‐central Appalachian Basin to store commercial volumes of anthropogenic CO 2 . The geologic system appears suitable for supporting CO 2 injection rates of 0.5–1.0 million metric tons per year at injection pressures below formation fracture pressure in a single well. The long‐term operational data of wastewater injection wells within the study area suggested a lower permeability‐thickness values than indicated by initial reservoir tests. A workflow for developing realistic permeability values for input into reservoir simulations is presented. © 2020 Society of Chemical Industry and John Wiley & Sons, Ltd.

Valluri, Manoj↗

DOE OSTI2025

WRF-ELM v1.0: a regional climate model to study land–atmosphere interactions over heterogeneous land use regions

Abstract. The Energy Exascale Earth System Model (E3SM) Land Model (ELM) is a state-of-the-art land surface model that simulates the intricate interactions between the terrestrial land surface and other components of the Earth system. Originating from the Community Land Model (CLM) version 4.5, ELM has been under active development, with added new features and functionality, including plant hydraulics, radiation–topography interaction, subsurface multiphase flow, and more explicit land use and management practices. This study integrates ELM v2.1 with the Weather Research and Forecasting (WRF; WRF-ELM) model through a modified Lightweight Infrastructure for Land Atmosphere Coupling (LILAC) framework, enabling affordable high-resolution regional modeling by leveraging ELM's innovative features alongside WRF's diverse atmospheric parameterization options. This framework includes a top-level driver for variable communication between WRF and ELM and Earth System Modeling Framework (ESMF) caps for the WRF atmospheric component and ELM workflow control, encompassing initialization, execution, and finalization. Importantly, this LILAC–ESMF framework demonstrates a more modular approach compared to previous coupling efforts between WRF and land surface models. It maintains the integrity of ELM's source code structure and facilitates the transfer of future developments in ELM to WRF-ELM. To test the ability of the coupled model to capture land–atmosphere interactions over regions with a variety of land uses and land covers, we conducted high-resolution (4 km) WRF-ELM ensemble simulations over the Great Lakes region (GLR) in the summer of 2018 and systematically compared the results against observations, reanalysis data, and WRF-CTSM (WRF coupled with the Community Terrestrial Systems Model). In general, the coupled WRF-ELM model has reasonably captured the spatial distribution of surface state variables and fluxes across the GLR, particularly over the natural vegetation areas. The evaluation results provide a baseline reference for further improvements in ELM in the regional application of high-resolution weather and climate predictions. Our work serves as an example to the model development community for expanding an advanced land surface model's capability to represent fully-coupled land–atmosphere interactions at fine spatial scales. The development and release of WRF-ELM marks a significant advancement for the ELM user community, providing opportunities for fine-scale regional representation, parameter calibration in coupled mode, and examination of new schemes with atmospheric feedback.

54 ENVIRONMENTAL SCIENCES↗