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Evaluation of Spectral Band Adjustment Factors for Cross-Calibration of Visible Imagers

The NASA CERES EBAF dataset provides TOA SW and LW fluxes for long-term monitoring of the Earth’s energy balance and to validate climate models. The EBAF products, based on the Terra, Aqua, and NOAA20 CERES instrument observed radiances, rely on coincident measurements from the onboard MODIS or VIIRS imagers to determine cloud properties used for angular distribution model scene selection, which is required to convert the CERES observed radiances into flux values. Furthermore, CERES utilizes geostationary imager (GEO) hourly fluxes and clouds to infer the regional averaged daily flux in the SYN1deg product. A seamless transition of fluxes and clouds can only occur if the analogous MODIS, VIIRS, and GEO channels are properly inter-calibrated. The analogous band SRFs differ noticeably and require scene dependent spectral band adjustment factors (SBAF) for proper radiometric scaling between them. Given their disparate but overlapping SRFs, the coincident VIIRS I1 and M5 band TOA reflectance measurements provide the optimal opportunity to validate SBAFs over many surface and cloud conditions. The CERES project maintains SCIAMACHY, GOME-2, and Hyperion scene-stratified hyper-spectral reflectance measurements that can be convolved with sensor pair SRFs to compute the corresponding SBAF. This study highlights the SCIAMACHY, GOME-2, and Hyperion based SBAFs for different MODIS, VIIRS, and GEO inter-calibration targets, including all-sky tropical ocean (ATO), Libya-4, Dome-C, and deep convective clouds. To mitigate the observed sensor radiance fluctuations due to atmospheric absorption and aerosol variations, the Earth target observed radiances are correlated with multiple atmospheric parameters, such as precipitable water and ozone. The remaining M5 and I1 mean spectral band radiance difference should be resolved by the SBAF correction. The formulation of hyper-spectral sensor based SBAFs and validation methods can be verified in future utilizing high-accuracy, SI-traceable hyper-spectral measurements from CLARREO Pathfinder.

David R Doelling↗

Economic Evaluation of a Coupled Nuclear Power Plant and Hydrogen Production Facility: A Case Study

This study optimized the design sizes and operation of a power-to-hydrogen-to-power integrated energy system to allow a baseload power plant to operate flexibly in the energy market. In collaboration with a utility industry partner, the system, consisting of an electrolyzer, compressors, storage tank, and fuel cell, was optimized under conditions specific to the proposed project at the site of a nuclear power plant. The Design Integration and Synthesis Platform to Advance Tightly Coupled Hybrid Energy Systems (DISPATCHES) maximized net present value by optimizing sizing of components and dispatch decisions. Revenues included sale of electricity, capacity payments typical of the New York Independent System Operator, and the section 45V hydrogen production tax credit of the Inflation Reduction Act of 2022 (the tax credit was assumed to be available to legacy plants in the absence of clear guidance at present). Under default assumptions which excluded many capital expenditures, the base case optimized solution had a net present value of $\$$1.4 million over a 30 year lifetime, with a 0.365 MW fuel cell operating nearly continuously and 85% of revenues supplied by the hydrogen production tax credit (which was counted as a revenue regardless of profit, thus assuming credit monetization or offset of taxes within the larger firm was possible in all years). Beyond the base case, a sensitivity study elucidated drivers of the economics as capacity payment rate and hydrogen production tax credit rate vary. Additional sensitivity studies also extended results to variation of other, previously fixed parameters, including the fuel cell capital cost, and to imposition of further constraints. Optimization was also repeated for the default assumptions but recognizing tax credits upon use of hydrogen rather than upon its production, producing no change in the optimal solution. Most notably, capacity payments above $\$$15/kW-month drove optimal fuel cells multiple times larger than those with the default estimated capacity payment of $\$$2.5/kW-month (approaching 11 vs. 0.365 MW), and these larger fuel cells operated rarely (capacity factors of ~0.03). Furthermore, when the hydrogen production tax credit was provided for only 10 years, under the specific assumptions of this study (e.g., neither site preparation costs nor electrolyzer capital cost counted), the optimal solution avoided economic loss by ceasing system operation after the 10th year. Viewed broadly, this study demonstrated the capabilities of DISPATCHES, which can be user-adapted to serve other industrial case studies.

08 HYDROGEN↗

A Risk-Constrained Multi-Stage Decision Making Approach to the Architectural Analysis of Mars Missions

This paper presents a novel risk-constrained multi-stage decision making approach to the architectural analysis of planetary rover missions. In particular, focusing on a 2018 Mars rover concept, which was considered as part of a potential Mars Sample Return campaign, we model the entry, descent, and landing (EDL) phase and the rover traverse phase as four sequential decision-making stages. The problem is to find a sequence of divert and driving maneuvers so that the rover drive is minimized and the probability of a mission failure (e.g., due to a failed landing) is below a user specified bound. By solving this problem for several different values of the model parameters (e.g., divert authority), this approach enables rigorous, accurate and systematic trade-offs for the EDL system vs. the mobility system, and, more in general, cross-domain trade-offs for the different phases of a space mission. The overall optimization problem can be seen as a chance-constrained dynamic programming problem, with the additional complexity that 1) in some stages the disturbances do not have any probabilistic characterization, and 2) the state space is extremely large (i.e, hundreds of millions of states for trade-offs with high-resolution Martian maps). To this purpose, we solve the problem by performing an unconventional combination of average and minimax cost analysis and by leveraging high efficient computation tools from the image processing community. Preliminary trade-off results are presented.

entry, descent, and landing (EDL)↗

Thermal Analysis of Low Layer Density Multilayer Insulation Test Results

Investigation of the thermal performance of low layer density multilayer insulations is important for designing long-duration space exploration missions involving the storage of cryogenic propellants. Theoretical calculations show an analytical optimal layer density, as widely reported in the literature. However, the appropriate test data by which to evaluate these calculations have been only recently obtained. As part of a recent research project, NASA procured several multilayer insulation test coupons for calorimeter testing. These coupons were configured to allow for the layer density to be varied from 0.5 to 2.6 layer/mm. The coupon testing was completed using the cylindrical Cryostat-l00 apparatus by the Cryogenics Test Laboratory at Kennedy Space Center. The results show the properties of the insulation as a function of layer density for multiple points. Overlaying these new results with data from the literature reveals a minimum layer density; however, the value is higher than predicted. Additionally, the data show that the transition region between high vacuum and no vacuum is dependent on the spacing of the reflective layers. Historically this spacing has not been taken into account as thermal performance was calculated as a function of pressure and temperature only; however the recent testing shows that the data is dependent on the Knudsen number which takes into account pressure, temperature, and layer spacing. These results aid in the understanding of the performance parameters of MLI and help to complete the body of literature on the topic.

Johnson, Wesley L.↗

High Performance Computing to Quantify the Evolution of Microscopic Concentration Gradients During Flash Processing

During the Flash process, the cross section of a plain-carbon or a low-alloy steel is austenitized through rapid heating and transformed on rapid cooling to a predominantly martensite + bainite structure with small amounts of retained austenite. Unlike conventional heat treating, homogeneity is intentionally avoided during Flash processing of steels. The Flash process assembly consists of a pair of rolls that transfer the steel sheets through the heating and cooling stage of the thermal cycle. The initial microstructure of the steel consists of ferrite (body-centered cubic iron) + carbide ((Fe,X)mCn) mixture. The heating rate through the peak temperature is a function of temperature and reaches a peak of about 300-400°C/s and the cooling rate has a maximum value of 3,000-4,000°C/s. The on-heating phase transformations include carbide dissolution, austenite (face-centered cubic iron) nucleation and growth, and diffusion of carbon and other substitutional elements in the steel. The on-cooling phase transformations include formation of martensite (body-centered tetragonal phase containing supersaturated solute) and bainite (ferrite plates with or without fine carbides). In this project, the focus is on Fe-C-Cr steels that are currently Flash processed for armor applications. The modeling effort proposed here will help optimize the Flash thermal cycle for these low alloy steels to achieve the target performance, which is an ongoing effort at SFP Works. A significant feature of Flash processed Fe-C-Cr steels is the presence of scatter in the through-thickness in the sheet. The variability in hardness results from a variability in the bainite + martensite microstructure that is sensitive to the local chemical concentration of C and Cr. Such a chemical inhomogeneity is intentionally obtained in the Flash process. Although such a microstructural gradient is presumably responsible for the exceptional properties of the Flash processed steel, it is very important to quantify the gradients as a function of Flash variabilities in processing parameters and the input microstructure. Understanding the mechanistic pathway that leads to microstructural gradients could be ground-breaking and instrumental for achieving better process control and optimized microstructural state to meet application-specific strength-ductility requirements. Since the final microstructure depends on setting up precise solute concentration gradients through a rapid heating process, and transforming these regions into various phases, it is important to understand how small changes in steel chemistry, input microstructure (carbide size and distribution), and process variables (Flash thermal cycle) will impact the solute concentration gradients.

97 MATHEMATICS AND COMPUTING↗

HydraGNN_Predictive_GFM_2026 - Ensemble of predictive graph foundation models for atomistic materials modeling

This release contains data and parameters of HydraGNN-based graph foundation models trained as a result of the work published in the pre-print "Exascale Multi-Task Graph Foundation Models for Imbalanced, Multi-Fidelity Atomistic Data" by M. Lupo Pasini et al. (https://arxiv.org/abs/2604.15380). We jointly train on 16 open first-principles datasets (544+ million structures covering 85+ elements) using a multi-task architecture with per-dataset heads and a scalable ADIOS2/DDStore data pipeline. On Frontier, we execute six large-scale DeepHyper hyperparameter optimization campaigns in FP64 and promote the top-performing message-passing models to sustained 2,048-node training, yielding a PaiNN-based lead model. The version of HydraGNN used to generate the outputs provided in this release is HydraGNN v5.0 (https://github.com/ORNL/HydraGNN/releases/tag/v5.0) The list of datasets used for the training of the graph foundation model is the following: 1) Alexandria [1] 2) ANI1x [2] 3) MPTrj [3] 4) Open Catalyst 2020 (OC20) [4] 5) Open Catalyst 2022 (OC22) [5] 6) Open Catalyst 2025 (OC25) [6] 7) Open Direct ir Capture 2023 (ODAC23) [7] 8) Open Materials 2024 (OMat24) [8] 9) Open Molecules 2025 (OMol25) [9] 10) OMol25-neutral (subset of OMol25 that contains only molecules with zero total charge) 11) OMol25-non-neutral (subset of OMol25 that contains only molecules with non-zero total charge) 12) Open Polymers 2026 (OPoly2026) [10] 13) Nabla2DFT [11] 14) QCML [12] 15) QM7X [reference 13] 16) transition1x [14] Dataset references: [1] J. Schmidt et al., “A dataset of 175k stable and metastable materials calculated with the PBEsol and SCAN functionals,” Scientific Data, vol. 9, p. 64, 2022. [2] J. S. Smith et al., “The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for molecules,” Scientific Data, vol. 7, p. 134, 2020. [Online]. Available: https: //www.nature.com/articles/s41597-020-0473-z [3] A. Jain et al., “Commentary: The Materials Project: A materials genome approach to accelerating materials innovation,” APL Materials, vol. 1, no. 1, p. 011002, 07 2013. [Online]. Available: https://doi.org/10.1063/1.4812323 [4] L. Chanussot et al., “Open catalyst 2020 (oc20) dataset and community challenges,” ACS Catalysis, vol. 11, no. 10, pp. 6059–6072, 2021. [Online]. Available: https://doi.org/10.1021/acscatal.0c04525 [5] K. Tran et al., “Open catalyst 2022 (oc22) dataset and challenges for oxidation electrocatalysts,” ACS Catalysis, vol. 13, no. 5, pp. 3066–3084, 2023. [Online]. Available: https://doi.org/10.1021/acscatal.2c05426 [6] S. J. Sahoo et al., “The open catalyst 2025 (oc25) dataset and models for solid-liquid interfaces,” arXiv preprint arXiv:2509.17862, 2025. [Online]. Available: https://arxiv.org/abs/2509.17862 [7] A. Sriram et al., “The open DAC 2023 dataset and challenges for sorbent discovery in direct air capture,” ACS Central Science, vol. 10, no. 5, pp. 923–941, 2024. [8] L. Barroso-Luque et al., “Open materials 2024 (omat24) inorganic materials dataset and models,” 2024. [Online]. Available: https://arxiv.org/abs/2410.12771 [9] D. S. Levine et al., “The open molecules 2025 (OMol25) dataset, evaluations, and models,” 2025. [Online]. Available: https://arxiv.org/abs/2505.08762 [10] D. S. Levine et al., The open polymers 2026 (OPoly26) dataset and evaluations,” arXiv preprint arXiv:2512.23117, 2025. [Online]. Available: https://arxiv.org/abs/2512.23117 [11] K. Khrabrov et al., “Nabla2dft: A universal quantum chemistry dataset of drug-like molecules and a benchmark for neural network potentials,” in NeurIPS 2024 Datasets and Benchmarks Track, 2024. [Online]. Available: https://openreview.net/forum?id=ElUrNM9U8c [12] S. Ganscha et al., “The QCML dataset, quantum chemistry reference data from 33.5M DFT and 14.7B semi-empirical calculations,” Scientific Data, vol. 12, p. 406, 2025. [13] J. Hoja et al., “QM7-X, a comprehensive dataset of quantum-mechanical properties spanning the chemical space of small organic molecules,” Scientific Data, vol. 8, p. 43, 2021. [Online]. Available: https://www.nature.com/articles/s41597-021-00812-2 [14] M. Schreiner et al., “Transition1x - a dataset for building generalizable reactive machine learning potentials,” Scientific Data, vol. 9, p. 779, 2022. The folder "datasets_ADIOS2_format" contains the set of pre-processed datasets in Adaptable I/O System (ADIOS) format (https://www.exascaleproject.org/research-project/adios/) that have been used for the development and training of GFMs in this work. The "datasets_ADIOS2_format" directory contains 2 sub-directories, one for the version "v1" of the datasets and one for the version "v2" of the datasets. The version "v1" of the datasets provides values of the total energy as they are extracted from the original data as it was released by the respective institutions. The version "v2" of the datasets provides values of the energy that have been realigned. The realignment was performed by training a linear regression model that predicts the total energy as a function of the chemical composition of the atomistic structure, and then subtract such prediction from the original value of the total energy. Both folders "v1" and "v2" contain 16 sub-directories, each corresponding to an ADIOS2-formatted dataset The folder "DeepHyper-results" contains the configurational files and model's parameters for all the 186 HPO trials that were successfully completed by the scalable hyperparameter optimization (HPO) runs on Frontier. The content of the folder "DeepHyper-results" I structured as follows: 1) task-list.txt: list of mpnn name, jobid, and deephyper task id 2) gfm_${MPNN}_${JOBID}_0.${TASKID}: run directory with checkpoint files 3) gfm_${MPNN}: deephyper summary directory (*.csv) for each specific MPNN type 4) deephyper-experiment-${JOBID}: output and error logs for each job The file "deephyper-sorted.csv" contains the details of each HydraGNN model built and tested by HPO, obtained by merging the (*.csv) filed from each HPO run executed. Out of all the HPO trials, we selected 10 to continue the training of the respective HydraGNN models. Due to limited computational budget available in the LRN070 allocation we could not complete the training till convergence for all these 10 selected models. The folder "models" contains multiple sub-folders, one per each HydraGNN model trained. Each model sub-folder contains the parameters of each HydraGNN model, with multiple checkpoint-restarts. The list of sub-folders are as follows: 1) multidataset_hpo-BEST1-fp64 2) multidataset_hpo-BEST2-fp64 3) multidataset_hpo-BEST3-fp64 4) multidataset_hpo-BEST4-fp64 5) multidataset_hpo-BEST5-fp64 6) multidataset_hpo-BEST6-fp64 7) multidataset_hpo-BEST7-fp64 8) multidataset_hpo-BEST8-fp64 9) multidataset_hpo-BEST9-fp64 10) multidataset_hpo-BEST10-fp64 Within each one of these folders, additional auxiliary log files are provided with descriptions about how the training proceeded. The lead PaiNN-model is contained inside "multidataset_hpo-BEST6-fp64". The file "mlp_branch_weights" contains the parameters of the multi-layer perceptron (MLP) used to reconcile the predictions of the 16 output decoding heads of the HydragNN architectures. The MLP takes in input the chemical composition of the atomistic structure and predicts averaging weights to linearly mix the predictions of each output decoding head toward consolidating them into a single one. The folder "1.1billion-structure-inference" contains 1.1 billion atomistic structures randomly generated. Each structures is associated with energy and forces predicted with the lead-PaiNN model combined with the MLP model for reconciliation of the multi-branch predictions generated by the 16 output decoding heads. The folder "1.1billion-structure-inference" contains 9,300 (*.tar.gz) subdirectories, one per Frontier compute node used to execute the inference at exascale. Once uncompressed, each (*.tar.gz) subdirectory contains an ADIOS2 (*.bp) file container, where each atomistic structure is stored as a PyTorch-Geometric Data object. The file "export_dataset_environment_variables.sh" contains the environment variables that need to be set before running the HydraGNN code to reproduce the results provided in this dataset release. The code that can be used to load the ADIOS2 files, load HydraGNN models, and run inference is available at: https://github.com/ORNL/HydraGNN/releases/tag/v5.0

36 MATERIALS SCIENCE↗

Projection-Based Model Reduction for Coupled Conduction—Enclosure Radiation Systems

We report a projection-based reduced order model (pROM) methodology has been developed for transient heat transfer problems involving coupled conduction and enclosure radiation. The approach was demonstrated on two test problems of varying complexity. The reduced order models demonstrated substantial speedups (up to 185×) relative to the full order model with good accuracy (less than 3% L ∞ error). An attractive feature of pROMs is that there is a natural error indicator for the ROM solution: the final residual norm at each time-step of the converged ROM solution. Using example test cases, we discuss how to interpret this error indicator to assess the accuracy of the ROM solution. The approach shows promise for many-query applications, such as uncertainty quantification and optimization. The reduced computational cost of the ROM relative to the full-order model (FOM) can enable the analysis of larger and more complex systems as well as the exploration of larger parameter spaces.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Estimating List-Mode Data Sensitivities to Nuclear Data with MCNP6

Nuclear data are a vital component of predictive simulations used in applications like experiment design, stockpile stewardship, nuclear nonproliferation/safeguards, health physics, and criticality safety. A singular simulation requires the coalescence of different areas of nuclear data such as cross sections, angular distributions, and energy distributions of emitted neutrons for different materials and energy ranges. Improving nuclear data and thus reducing the uncertainty in simulated parameters could enable smaller, better-informed safety factors and ultimately reduce operational and procedural costs. There is a constant effort to garner a better understanding of the physical quantities represented by nuclear data through experiments. Integral experiment benchmarks use simulated and measured results to validate current nuclear data values. In the past, benchmarks primarily focused on the effective multiplication factor (k eff ); however, this limited scope has caused compensating errors and areas of nuclear data that lack validation. Compensating errors are inaccuracies in nuclear data that are obfuscated by cancellation when observing integrated values such as k eff . Diverse integral benchmark experiments that look for quantities of interest other than k eff and include multiple responses minimize the possibility of compensating errors and provides validation to areas of nuclear data previously lacking experimental validation. Benchmark experiments can be optimized during the design process to be highly dependent on specific areas of nuclear data. The dependence of a response in an experiment to a specific area/type of nuclear data is defined as sensitivity. A larger sensitivity means that nuclear data uncertainties will play a larger role in the response(s) resulting in larger bias. Currently, the sensitivity capabilities of the Monte Carlo N-Particle (MCNP ®1 ) transport code are limited to responses of k eff and tallied values (e.g., flux, surface current). As a part of the EUCLID project, this work explores estimating list-mode nuclear data sensitivities that can be used to design experiments aimed to constrain and reduce compensating errors in nuclear data by focusing on responses other than k eff . Tallied values are ideal quantities that are estimated with detectors during experiments. List-mode data (a list of neutron collection times) are the direct output of detector systems in subcritical neutron noise experiments. Expanding MCNP sensitivity capabilities to include the sensitivity of responses estimated from list-mode data, such as the prompt neutron decay constant (α) and multiplicity estimates (S and D), enables more direct comparison of simulated and measured experimental quantities. Additionally, deterministic tools such as SENSMG are capable of obtaining sensitivities to a wide variety of responses; however, these tools cannot handle complex geometries due to the assumptions made in discretizing the phase-space variables of the Boltzman transport equation.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Big Data For Operation and Maintenance Cost Reduction

The purpose of this research is to develop a first-of-a-kind framework for integrating Big Data capability into the daily activities of our current fleet of nuclear power plants. Big Data is traditionally defined as data sets with high volume, velocity, and heterogeneity, and the existing Big Data analytics capabilities are now widely popular in fields such as finance, weather, e-commerce, healthcare and sports. In the nuclear industry, while the volume and velocity of data may present computational challenges for existing analytics capabilities, data heterogeneity are seen to present the major challenge. This research project mainly focuses on incorporating the wide range of data heterogeneities in nuclear power plants into an integrated Big Data Analytics capability. The primary end-product of this project is a Big Data framework that is capable of dealing with the large volume and heterogeneity of the data found in nuclear power plants to extract timely and valuable information on equipment performance. The framework can generate system insights that are actionable relations between measurable impacts and the corresponding maintenance action plans and enable optimization of plant operation and maintenance based on the extracted information. The developed framework is capable of handling heterogeneous data including both image data and time-series sensor data. Specifically, this developed framework includes the following components. The first component is an overarching maintenance ontology which includes system insights required by maintenance optimization. The maintenance ontology interacts with other components in the developed framework. The second component handles Piping & Instrumentation Diagram (P&ID) data. It can be used to extract system components and their relations automatically from the P&IDs. This extracted information is stored in the first component, i.e., maintenance ontology, and is also used as input to the third component, i.e., a tool for generating the fault tree for the corresponding system. The generated fault tree in turn is stored in the ontology for assessing risk that is used as a criterion in maintenance policy optimization. The fourth component is a tool for inferring the parameters in the Markov degradation model for a nuclear system. It uses basic information from the ontology. The fifth component is a tool for assessing the degradation level using sensor measurement data, for example, pressure, flowrate. This tool can be used for determining corrective maintenance actions. The results obtained from components four and five are returned to the ontology. The sixth component of the framework is a tool for optimizing the maintenance policy for a nuclear system of interest. It takes certain basic information from the ontology, e.g., costs of maintenance actions and system failures, as input, and returns the optimal maintenance policy to the ontology. This tool can be used for determining predictive maintenance actions. A set of experiments have also been conducted to verify the algorithms developed in this project for nuclear system degradation monitoring. The experiments are based on four solenoid valves, similar to the ones used in nuclear power plants. The analyses based on the experimental data using two algorithms, i.e., the Randomized Window Decomposition (RWD) algorithm and the particle filtering algorithm, and the results are introduced in the report. The Big Data framework developed in this project can be used as a support tool in daily activities of plant operation and maintenance and will reduce current costs while maintaining or improving safety levels. Overall, the project will not only benefit existing reactors, however it will open new frontiers to realize the long overdue value of Big Data Analytics in the nuclear sphere.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Stochastic Analysis for Long Term Capital Structures, Systems, and Components Refurbishment and Replacement

As commercial Nuclear Power Plants (NPPs) pursue extended plant operation in the form of Second License Renewal (SLR), opportunities exist for these plants to provide capital investments to ensure long-term safe and economic performance. At the current time, several utilities have announced an intention to pursue extended operation for one or more of their NPPs via SLR . The goal of this research is to develop a risk-informed approach to evaluate and prioritize plant capital investments made in preparation for, and during the period of, extended plant operations to support decisions for NPP operations. Since the capital investments are influenced by various factors, such as markets, safety and regulatory, the decision-making process of NPP operations should take into account relevant factors for balancing risks, costs and profits. The traditional method of capital budgeting is based on the priority list of candidate projects using economic measures such as benefit-investment ratio, net present value (NPV) and internal rate of return. In the literatures, the problem of capital budgeting or the variant can be represented by an appropriate knapsack problem. The knapsack approach to capital budgeting takes as input as investment, along with the cost and profit of each project. The objective of capital budgeting is to find the combination of the binary decisions for every investment such that the overall profit is as large as possible. The output is a collection of projects to be carried out, and we refer this selected collection of projects as a project portfolio. One limitation of traditional optimization models for capital budgeting is that they do not account for risk/uncertainty in profit and cost streams associated with individual projects, they do not account for risk in resource availability in future years [1,2,3]. Projects can incur cost over-runs, especially when projects are large, performed infrequently, and when there is risk regarding technical viability, external contractors, and/or suppliers of requisite parts and materials. Occasionally, projects are performed ahead of schedule and with cost savings. Planned budgets for capital improvements can be cut and key personnel may be lost. Or, there may be surprise windfalls in budgets for maintenance activities due to decreased costs for “unplanned” maintenance. In these cases, how should we resolve capital budgeting when we have risk forecasts for costs, profits and budgets? One approach we proposed in this summary is to re-solve the optimization models based on assumed statistical distributions of given parameters. If these distributions were not available, a two-stage stochastic optimization approach can be used to provide priority lists to decision-makers to support better risk-informed decisions [4, 5]. In this summary, we will only focus on the first approach.

42 ENGINEERING↗

Marine Renewable Energy Applications for Restorative Ocean Farming: Kelp

Kelp farming and kelp forest restoration have both been proposed as a solution to locally decrease the impacts of ocean acidification and eutrophication, often with co-benefits to other forms of aquaculture and mariculture. Compared to global markets, the kelp industry in the United States is still in its early phases, with the first commercial kelp farm founded in Casco Bay, Maine in 2010. Since then, interest and effort in kelp production has been increasing, with farms now present in Maine, New Hampshire, Connecticut, Rhode Island, Massachusetts, New York, Washington, and Alaska. Many research projects are underway in the United States to explore benefits of 3D ocean farming, tackle logistical problems of working in the ocean, autonomous farming, and explore viable end uses for kelp products. In seaweed farming, to remove the stored carbon or excess nutrients from the system, the biomass needs to be harvested at the optimal time to avoid the release of CO 2 that comes with decomposition. Timing of the harvest is also important for maximum crop yield, which can vary based on the final product. Additional monitoring needs can include a variety of water quality metrics, growth measurements, and visuals to ensure the health of the farm, comply with permits, support operations and maintenance functions. The variables measured may vary by desired end use of the product, location of farm, and operational design. Monitoring all of these parameters requires specialized devices that can be costly and challenging to maintain. Monitoring devices often face power and logistical constraints that could prevent kelp farmers from adopting these technologies or receiving accurate, efficient monitoring to assess ecosystem benefits and valuation. Marine energy has been identified as a possible power source for these devices. This project investigates the power needs for conducting kelp farm environmental monitoring compared with the available marine energy resource to evaluate if locally generated ocean energy could provide a solution to these monitoring challenges and benefit kelp farmers. This process was structured as follows: 1. Define what data is needed for farmers and their communities through desk research and interviews with end users. 2. Identify sensors and power requirements currently in use or available for commercial purchase. 3. Analyze current kelp and other mariculture farm locations for the potential marine energy resource. 4. Analyze farm designs and associated structures to make recommendations for marine energy design. 5. Quantify value that investment in sensors could provide in terms of carbon credit possibilities.

09 BIOMASS FUELS↗

Pilot-Scale Testing of an Integrated Circuit for the Extraction of Rare Earth Minerals and Elements from Coal and Coal Byproducts Using Advanced Separation Technologies

The primary objective of this project was to develop and demonstrate an integrated pilot-scale circuitry for recovering high-value rare earth elements (REEs) from coal and coal byproducts. The target performance was to produce a mixed REE product with content of at least two percent by weight on a dry mass basis in a cost-effective and environmentally benign manner. During the first nine months of the project period (Phase 2 Budget Period 2), pilot plant construction was completed including all field site startup activities such as permitting, engineering design, procurement/bidding, unit fabrication, site construction, equipment installation, module assembly, safety training, and circuit shakedown. During the remaining 21 months of project period (Phase 2 Budget Period 3), detailed field-testing activities were performed including feedstock sample collection and preparation, exploratory testing, circuit modification, detailed parametric study, and performance optimization. A detailed techno-economic analysis was performed based on the pilot plant testing findings which provided various scenarios for REE production. The project successfully accomplished the proposed target performance by producing mixed rare earth oxide (REO) with greater than 90% purity by weight in a continuous pilot scale operation from two distinctly different coarse refuse materials (i.e., West Kentucky No. 13 and Fire Clay coal seams), and at least three secondary sources (i.e., heap leach process and naturally formed acid mine drainage system). Project partners included the University of Kentucky, Virginia Tech, West Virginia University, Alliance Coal, Blackhawk Mining, Mineral Refining Company, and Mineral Separation Technologies. The pilot scale test facility was constructed at a former mining complex owned by Alliance Natural Resource Partners (Alliance Coal). The site was rehabilitated to accommodate the equipment installation, construction and fabrication, electrical power requirement, water line management and containment. The process units constructed and installed included X-ray sorting unit, crushing and grinding unit, physical separation unit, acid leaching unit, solvent extraction unit, and wastewater management unit. A rare earth mineral concentration unit was constructed as a standalone unit for flexible operation. A detailed environmental assessment and control plan was carried out to identify and quantify any potential impacts of the pilot-scale processing circuitry on the human and eco-system health and well-being. Corresponding mitigation strategies and control measures were provided. A conceptual flowsheet was developed to effectively remove thorium and uranium from high purity rare earth oxide mix or any potential radionuclide enriched stream. The two distinct feedstock materials were secured from the Blackhawk Mining Complex in eastern Kentucky where the Fire Clay (Hazard No. 4) seam is processed. The West Kentucky No. 13 (Baker) coarse refuse material was collected from an active process stream at an Alliance coal preparation plant located in western Kentucky. Characterization analysis indicated that both of feed materials generated from the two sources contained >300 ppm of TREEs on a dry whole mass basis which met the requirements for a qualified feed stock. The two feedstocks were further upgraded using a dual x-ray sorter to prepare the feed material for hydrometallurgical circuit. Thermal treatment on feed material prior to leaching was found to: 1) improve the leaching recovery of REEs, 2) increase the leaching kinetics, and 3) allow the leaching reaction to occur at lower acidity. Roasting at 600°C was selected as the pre-treatment condition for both West Kentucky No. 13 and Fire Clay coarse refuse material. Over 40% of leaching recovery was achieved by roasting West Kentucky No. 13 material having a top particle size of 3 mm in the pilot scale operation using 1.2M sulfuric acid leaching at 75OC. Initial pilot scale testing involved continuous operation of the pilot plant for 94 hours. The leaching unit was operated at solid-to-liquid ratio of 1 to 10 (w/v) using 0.5M sulfuric acid solution at a temperature of 75°C. The continuous solvent extraction circuit utilized rougher and cleaner units with DEHPA and TBP as the extractants. An innovative stripping circuit was developed to accumulate the REE concentration in the stripping solution to a level above 600 ppm. A bleed stream from the recycled strip solution was treated using oxalic acid precipitation which produced a high grade rare earth oxalate. The oxalate product was roasted to remove the oxalate which produced a rare earth oxide product having a purity greater 90%. Due to high concentrations of contaminant ions in the pregnant leach solution (PLS), a modified flowsheet was developed that involved pre-concentration of the REEs using multiple stages of precipitation and redissolution. The advantage of this process was improved removal of contamination before the downstream purification process and a significant cost reduction relative to the circuit that utilized the solvent extraction process. The modified circuitry included processes involving leaching, multistage precipitation, redissolution, and oxalate precipitation followed by roasting of the oxalate product. The circuit produced a mixed REO that was 92.96% pure from the initial test. A detailed parametric test plan was carried out which involved varying key parameters including solids feed rate, acid flowrate, acid concentration, multistage precipitation pH, redissolution pH, oxalate precipitation dosage and pH. The response variables included REE recovery, contaminant recovery, REO product grade and overall chemical consumption. Test results indicated that the acid-to-solid ratio is the key parameter to leaching efficiency as performance deteriorated with an increase in solids concentration. The optimal pH determined for REE precipitation and redissolution was 6.5 and 2.5, respectively. Additional tests were conducted to further improve the flowsheet. Recirculating a portion of the PLS to the feed of the leach tanks improved the leaching performance by lowering the pH of the leaching system and reducing the contamination recovery by shortening the residence time. Moreover, the removal of Al prior to REE precipitation significantly reduced the oxalic acid consumption in the oxalate precipitation circuit. The modified circuit produced over 90% grade REO by weight from both West Kentucky No. 13 and Fire Clay coarse refuse material in pilot scale continuous test programs. A case analysis model was developed to project the REE and major contaminants concentration in each PLS stream based on the leaching condition, pH cut point, and oxalic acid dosage. A correlation was established using empirical and semi-empirical models. Using the models, chemical consumption required for each stage was predicted based on the projected performance of the hydrometallurgy circuit. After identifying the optimum conditions, validation tests were carried out for the treatment of both West Kentucky No. 13 and Fire Clay coarse refuse materials in the pilot plant. The actual circuit performance and chemical consumptions were very close to the model predictions. Other than the two coarse refuse sources, several secondary feedstocks were also tested in the pilot plant facility. A “heap leach” system was constructed using the coarse refuse material generated from cleaning the West Kentucky No. 13 seam coal. Using the two stage SX rougher and cleaner circuit, a concentrate with a grade >90% REO was produced while recovering >97% of the REEs from the heap leach PLS. Naturally generated acid mine drainage (AMD) from West Kentucky No.13 mine was processed using the multistage precipitation circuit in the pilot plant in a test conducted for a period of 32 hours. The final grade of the mix RE oxide produced from the AMD was 90.84% with an overall circuit recovery of 64%. The primary source of REE was the selective precipitation steps involving iron and aluminum rejection. The hydrophobic-hydrophilic separation (HHS) process was proven to effectively recover coal from fine waste materials. For REM recovery, the HHS process was able to produce concentrates at grades of approximately 1.8% REE on an ash basis; however, recovery values were typically low, <10%, under the optimal conditions determined in the laboratory-scale testing. Staged testing of the pilot-scale HHS process for coal recovery and semi-continuous laboratory testing for REM testing showed that a total concentration ratio of more than 15x was observed for the REM recovery process. A circuit simulation package was developed for REE extraction and purification using a spreadsheet-based platform (Microsoft Excel). The REESim circuit simulation package is configured to track the mass and volume flows of components passing through a series of unit operations specified and configured by the user. The mass rates can then be utilized by the user to determine important performance indicators such as product mass yields, concentrate purity levels, element-by-element recoveries, and so forth. The techno-economic analysis showed that the roasting and leaching operations were the most expensive capital items, each contributing approximately 30% to the total capital cost. One notable contributor to the high production costs was the low REE recovery observed in the pilot scale trials. The product basket price was shown to have a strong influence on the economic viability of the scenarios, with the scandium price being the most significant influencer. Operating cost was shown to be extremely sensitive to REE recovery, REE feed grade, and leaching acid consumption. An analysis of ten different scenarios for a 500 t/h commercial operation revealed that three were economically favorable, producing internal rates of return varying from 27.7% to 33.1% and payback periods of 4 to 5 years. The project successfully developed and demonstrated a process to recover REEs from coal and coal byproducts in a pilot-plant operation which consistently produced over 90% grade REO mix from varies types of feedstocks. Commercialization analysis showed that the technology readiness level successfully achieved TRL 6 at the end of the project and demonstrated the need and the potential for scaling the process to further advance the technologies toward the goal of providing a domestic supply of REEs at a commercial scale.

01 COAL, LIGNITE, AND PEAT↗

Chromatographic Modeling of 1-Foot Detritiation Test Column Results for the Optimization of Regeneration Time

This report documents the methods and results of a modeling study on a series of data generated by 1-foot test columns for the Water Detritiation project. In order to compliment modeling work already in progress on this project, a purely empirical curve-fitting approach is used in this study to determine chromatographic performance indicators such as retention time, curve width, and the number of chromatographic stages. The data used in this study comes from four sets of chromatographic test separations performed in March through May of 2017 using 1-foot columns. All are using the same flow rates and temperature (room temperature, nominally 25 C°). The first set of data (referred to in this report as the Column 1 data) is a series of twelve breakthrough curve measurements. Prior to each of these twelve runs, the column was regenerated by flowing hydrogen gas through the column, for increasing amounts of time, ranging from 2 hours to 25 hours. The second set of data (referred to as the Column 2 data) is comprised of five measurements of breakthrough curves measured in similar fashion as the Column 1 data, across a range of regeneration times from 2 to 21 hours. The third set of data (referred to as the Purge data) is of three breakthrough curves, measured after a regeneration time of 8 hours, which takes place after a nitrogen purge of 15, 30, or 45 minutes. The fourth data set is a series of five breakthrough curve measurements using a 2 nd batch of stationary phase, taken after regeneration times ranging from 2 to 20 hours. The overall modeling approach is as follows. First, the data is pre-processed for formatting, artifact removal, and is normalized. The data is then fit by integrated versions of four common chromatographic models. The best model is chosen based on the predictive performance of the model, and chromatographic performance values are calculated based on the best model’s fit parameters. Each of these processes are detailed below.

42 ENGINEERING↗

Developing an Automated Uncertainty Quantification Tool to Improve Watershed-Scale Predictions of Water and Nutrient Cycling

Managing the flow of water, nutrients, and contaminants in watersheds is vital to addressing pressing issues related to water scarcity, access to clean drinking water, energy production, resilience to natural and anthropogenic perturbations, and ecological restoration. Decisions about the management of watersheds critically depend on the accuracy with which the flow of water and chemicals through the watershed can be predicted by computer models. Prediction uncertainty can be reduced by matching the model to data, which are collected in the field at great expense. The contribution of watershed characterization data to reducing uncertainty of relevant model predictions can be evaluated in a so-called data-worth analysis, which provides transparent, quantitative metrics about a data set’s value for the support of relevant watershed management objectives. To achieve this goal, we developed a software package that implements the data-worth analysis approach for use with state-of-the-art watershed models. The purpose of the proposed data-worth analysis is to help decision-makers allocate resources for watershed characterization such that the uncertainty in model predictions can be significantly reduced, which leads to better, more effective management decisions. At the same time, watershed characterization costs can be reduced. The specific technical objectives of this SBIR/STTR Phase II project were to develop a framework and associated software toolsets that implement the uncertainty quantification and data-worth analysis approach for use with state-of-the-art watershed models. This goal was achieved by (A) developing a user-friendly, robust software package that is accessible to a wide audience, including watershed managers, policy-makers, and public stakeholders; (B) by demonstrating application of the prototype on several use cases that are representative of complex watershed management challenges spanning a range of scales and that consider different open-source, DOE-based codes and other modeling platforms; and (C) by gathering information about the needs and requirements from potential users to help guide future developments, ensuring that the final product will be commercially viable. The developed software consists of a graphical user interface that guides the user through a sequence of analysis steps, supported by toolsets that leverage state-of-the-art computational simulation-optimization capabilities. A prototype of the software runs on multiple platforms (PC, Mac, multi-processor Linux environment), is linked to diverse watershed simulators (e.g., ECOSYS, TOUGH2, TOUGHREACT, Amanzi-ATS), performs multiple analysis tasks (predictive simulations, sensitivity analysis, uncertainty analysis, automatic parameter estimation, and data-worth analysis, multicomponent geothermometry), and is readily extensible to include external simulators and analysis tools. The software is being commercialized and will be continually updated to address user needs.

58 GEOSCIENCES↗

Autonomous Propulsion System Technology Being Developed to Optimize Engine Performance Throughout the Lifecycle

The goal of the Autonomous Propulsion System Technology (APST) project is to reduce pilot workload under both normal and anomalous conditions. Ongoing work under APST develops and leverages technologies that provide autonomous engine monitoring, diagnosing, and controller adaptation functions, resulting in an integrated suite of algorithms that maintain the propulsion system's performance and safety throughout its life. Engine-to-engine performance variation occurs among new engines because of manufacturing tolerances and assembly practices. As an engine wears, the performance changes as operability limits are reached. In addition to these normal phenomena, other unanticipated events such as sensor failures, bird ingestion, or component faults may occur, affecting pilot workload as well as compromising safety. APST will adapt the controller as necessary to achieve optimal performance for a normal aging engine, and the safety net of APST algorithms will examine and interpret data from a variety of onboard sources to detect, isolate, and if possible, accommodate faults. Situations that cannot be accommodated within the faulted engine itself will be referred to a higher level vehicle management system. This system will have the authority to redistribute the faulted engine's functionality among other engines, or to replan the mission based on this new engine health information. Work is currently underway in the areas of adaptive control to compensate for engine degradation due to aging, data fusion for diagnostics and prognostics of specific sensor and component faults, and foreign object ingestion detection. In addition, a framework is being defined for integrating all the components of APST into a unified system. A multivariable, adaptive, multimode control algorithm has been developed that accommodates degradation-induced thrust disturbances during throttle transients. The baseline controller of the engine model currently being investigated has multiple control modes that are selected according to some performance or operational criteria. As the engine degrades, parameters shift from their nominal values. Thus, when a new control mode is swapped in, a variable that is being brought under control might have an excessive initial error. The new adaptive algorithm adjusts the controller gains on the basis of the level of degradation to minimize the disruptive influence of the large error on other variables and to recover the desired thrust response.

Litt, Jonathan S.↗

Dashboard for Marine Energy Site Assessment and Monitoring

The marine energy (ME) industry presently relies upon fragmented site assessment solutions that require high resource expenditure for deployment at each site and do not leverage the wealth of readily available tools and information. A wave energy resource assessment dashboard, currently in development, will substantially improve siting, permitting, operations, and maintenance of ME projects by providing an integrated solution that is a one-stop-shop for a developer’s needs. The Site Energy Assessment and MOnitoring Dashboard (SEAMOD) will be of commercial interest to anyone seeking to deploy an ME project and is easily expandable to include tidal and wind energy site assessments. The integrated dashboard is being developed using state-of-the-art database and cloud computing methods and data-assimilative modeling tools that can be coupled with low-cost, rapidly deployable wave buoys and environmental sensing hardware. The combined software and hardware dashboard will reduce wave energy site characterization and wave climate monitoring costs by more than 60 percent and provide assessments that meet international industry standards. To realize a thriving global ME industry, the physical environment at a potential deployment site must be understood, not only for resource characterization, but also for optimization of device and power conversion performance. SEAMOD directly addresses these needs with a commercially marketable product. SEAMOD is a low-cost solution that provides comprehensive ME resource assessments, baseline environmental monitoring, and offshore characterizations required for successful ME development. The key technical objectives for Phase I were a series of software development goals, which when implemented with monitoring solutions, produced an initial proof-of-concept low-cost wave energy resources dashboard. In Phase II, the development of the prototype SEAMOD continued. The basic framework employed was the development of a revised dashboard and monitoring tool customized for ME applications by focusing on IEC site assessment and method requirements. Development was focused on the integration of full hindcast metocean products to provide hindcast resource characterization and environmental information. The final integrated dashboard provides a low-cost solution that delivers comprehensive, scalable, industry-standard energy resource assessments and offshore characterizations required for successful ME development. The integrated dashboard offers visibility of the most recent site modeling, measurements, and historical data. The application and integration of consensus-based standards for wave energy resource assessment, as determined by the International Electrotechnical Commission (IEC), are crucial for the impact and value of SEAMOD. SEAMOD includes monthly, seasonal, and yearly statistics, as well as the total 30-year record, offering temporal resolution of the IEC parameters to aid potential developers in determining the available wave energy resources in their area of interest.

16 TIDAL AND WAVE POWER↗

Environmental Stress Testing of the Single Sample Cylinder: A Proven Consensus Standard for Internal Gas Analysis (IGA) or Residual Gas Analysis (RGA)

In August 2008, Schuessler Consulting was contracted by NASA GSFC in support of the NASA Electronic Parts and Packaging (NEPP) program to perform two separate studies on moisture laden air in a stainless steel cylinder that had been designed to become a consensus standard for Test Method 1018. This Test Method was originally released for hybrids under Mil. Std. 883 but was quickly utilized on other microelectronic devices under the auspice of Mil. Std. 750. The cylinder had subsequently been fabricated for the 750 community. It was back-filled with moist air and subsequently analyzed over a period of time under a previous NASA contract. It had been shown that moisture in the 4000 - 5000 ppm range could be analyzed rather precisely with a mass spectrometer, commonly referred to as a Residual Gas Analyzer (RGA). The scope of this study was to ascertain if the composition and precision varied as a function of thermal shock at sub-zero temperatures and whether there was consensus when the standard was submitted to other RGA units. It was demonstrated and published that the consensus standard would yield precise RGA data for moisture within +/- 1% when optimized for a given RGA unit. It has been subsequently shown in this study at Oneida Research Services, that sub-zero storage did not affect that precision when a well-defined protocol for the analysis was followed. The consensus standard was taken to a second facility for analysis where it was found that moisture adsorption on the transfer lines caused precision to drop to +/- 12%. The Single Sample Cylinder (SSC) is a one liter stainless steel cylinder with associated sampling valves and has considerable weight and volume. But this considerable size allows for approximately 300 gas samples of the same composition to be delivered to any RGA unit. Lastly, a smaller cylinder, approximately 75 cc, of a second consensus standard was fabricated and tested with a different mix of fixed gases where moisture was kept in the 100 ppm range. This second standard has the potential of providing 30 gaseous samples and can be readily shipped to any analytical facility that desires to generate comparison RGA data. A series of comparison residual gas analyses was performed at the Honeywell Federal Manufacturing & Technologies facility in the National Nuclear Facility Administration s plant in Kansas City to complete this project. It was shown that improvements in the precision of a given RGA unit can be done by controlling the cycle time for each analysis and increasing analysis temperatures to minimize moisture adsorption. It was also found that a "one time event" in the subzero storage of the large SSC did not effect the units ability to continuously supply precise samples of the same chemistry, however the "event" caused a permanent +8% shift in the reported value of the moisture content. Lastly, a set of SSC RGA results was plotted on a common graph with DSCC "correlation study" RGA data. The result demonstrates the ability of the SSC to remove many of the individual variances that single, individual samples introduce. The consensus standards are now in storage at Oneida Research Services, one of the DSCC certified houses that does RGA to Military Standards, where they await future studies. The analytical data and the operational parameters of the instruments used are provided in the following discussion. Limitations and suggested means for improvement of both precision and accuracy are provided.

Schuessler, Philipp WH↗

Low-Cost Heliostat for High-Flux Small-Area Receivers (Final Technical Report)

This project analyzed a two-stage heliostat concept consisting of a tracking stage and a concentrating stage. The tracking stage uses mirrors mounted on a common drive that move to track the sun. The concentrating stage consists of stationary mirrors that each have a unique angle to direct rays towards a small-area, high-flux, point-focused receiver. By splitting the collection and concentrating process into two stages, multiple small, inexpensive mirrors can share a structure and be controlled by a single drive in the tracking stage. The project effort developed modeling techniques that were specifically relevant to this two-stage heliostat concept. Both field-level and unit-level models were developed. The field-level model does not explicitly consider unit-level losses which are predicted by the unit-level model and then integrated into the field-level model through a correlation referred to as an efficiency modifier. This approach is referred to as the two-model approach; the development and demonstration of this two-model approach for a multi-stage heliostat technology is a key outcome of this work. The field-level model is used to design a field that hits a specific design day power given a set of heliostat design parameters. An oversized field is simulated and then heliostat units are removed based on their annual energy production in order to generate the highest performing field. The field reduction procedure fits a smooth curve fit to annual energy production as a function of position in the field which has the effect of reducing the noise that is otherwise caused by the Monte Carlo ray tracing technique. This approach is referred to as the annual energy fit method and substantially reduces computational run time for a given field level modeling accuracy. The annual energy fit approach enables the selection of a properly sized, high-performing field using orders of magnitude fewer rays than would otherwise be possible and the development of this approach is a second key outcome of this work. These models are used within a genetic optimization algorithm in order to optimize the geometric parameters associated with a heliostat in order to achieve the lowest cost per unit of collected design day power. The cost modeling that underlies the optimization is a simple, scaling type analysis backed up by a much more detailed Design for Manufacture and Assembly (DFMA) analysis. Although the figure of merit used for optimization was not cost per mirror area, this metric is reasonable to use as a means of comparison. The optimally designed 500 kW design has a tracking mirror specific cost of $181.85/m 2 , which is significantly larger than the target value and also larger than the current state of the art. The cost of the torque-tube type linkages contributed substantially to the overall cost. Based on this observation, potentially attractive alternative design configuration utilizing a capstan type actuation system should be investigated. Finally, NREL compared the performance of the two-stage heliostat to the performance of a focused and different sized flat conventional heliostats and showed that, as expected, additional losses versus the convention heliostat caused by a worse cosine efficiency, two stages of reflection, and interstage interactions. The two-stage heliostat requires around 75% more reflective area than a flat 1x1 meter conventional heliostat (similar to a focused heliostat) and 40% more than a flat 2x2 meter conventional heliostat.

14 SOLAR ENERGY↗