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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Determination of the characteristic magnetic pre-sheath length at divertor surfaces using micro-engineered targets on DiMES at DIII-D

The magnetic pre-sheath (MPS) width, L MPS , is a critical parameter to define the sheath potential, which controls the ion trajectory of low-Z species (D, T, He, and C), as well as the prompt re-deposition of high-Z species. In this work, to determine L MPS , we fabricated micro-trenches (30×30×4 µm) via focused ion beam (FIB) milling on a silicon surface and exposed them to L-mode deuterium plasmas in DIII-D via the Divertor Material Evaluation System (DiMES) removable sample exposure probe. The areal distribution of impurity depositions, mainly consisting of carbon, was measured by energy-dispersive X-ray spectroscopy (EDS) to reveal the deuterium ion shadowing effect on the trench floors. The carbon deposition profiles showed that the erosion was maximized for the azimuthal direction of φ = -40° (referenced to the toroidal magnetic field direction) as well as the polar angle of θ = 80°. A Monte Carlo equation-of-motion model, based on a collisionless MPS, was used to calculate the azimuthal and polar deuterium ion angle distributions (IADs) for a range of L MPS = k × ρ i , where ρ i is the ion gyro radius and k = 0.5-4. Then, gross erosion profiles were calculated by a Monte Carlo micro-patterning and roughness (MPR) code for ion sputtering using as input the calculated azimuthal and polar IADs for each value of k . Good agreement with the experimental C deposition profiles was obtained for the case k = 2.5-3.5. This result is consistent with a previous kinetic modeling prediction of k ~ 3, as well as previous analytical investigations that predicted the L MPS to be several ion gyro radii. A validation of theoretical sheath models supports its applicability to ITER and pilot plant divertors to successfully predict plasma-materials interactions.

Erosion↗
DOE OSTI2023

Atomistic simulations of the Escherichia coli ribosome provide selection criteria for translationally active substrates

As genetic code expansion advances beyond l-α-amino acids to backbone modifications and new polymerization chemistries, delineating what substrates the ribosome can accommodate remains a challenge. The Escherichia coli ribosome tolerates non-l-α-amino acids in vitro, but few structural insights that explain how are available, and the boundary conditions for efficient bond formation are so far unknown. Here we determine a high-resolution cryogenic electron microscopy structure of the E. coli ribosome containing α-amino acid monomers and use metadynamics simulations to define energy surface minima and understand incorporation efficiencies. Reactive monomers across diverse structural classes favour a conformational space where the aminoacyl-tRNA nucleophile is <4 Å from the peptidyl-tRNA carbonyl with a Bürgi–Dunitz angle of 76–115°. Monomers with free energy minima that fall outside this conformational space do not react efficiently. This insight should accelerate the in vivo and in vitro ribosomal synthesis of sequence-defined, non-peptide heterooligomers.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Spectral evidence of solar neighborhood analogs in CALIFA galaxies

We introduce a novel nonparametric method to find solar neighborhood analogs (SNAs) in extragalactic integral field spectroscopic surveys. The main ansatz is that the physical properties of the solar neighborhood (SN) should be encoded in its optical stellar spectrum. We assume that our best estimate of such a spectrum is the one extracted from the analysis performed by the Code for Stellar properties Heuristic Assignment (CoSHA) from the MaStar stellar library. It follows that finding SNAs in other galaxies consist in matching, in a χ 2 sense, the SN reference spectrum across the optical extent of the observed galaxies. We applied this procedure to a selection of CALIFA galaxies, by requiring a close to face-on projection, relative isolation, and non-active galactic nucleus. We explore how the local and global properties of the SNAs (stellar age, metallicity, dust extinction, mass-to-light ratio, stellar surface mass density, star-formation density, and galactocentric distance) and their corresponding host galaxies (morphological type, total stellar mass, star-formation rate, and effective radius) compared with those of the SN and the Milky Way (MW). We find that SNAs are located preferentially in S(B)a–S(B)c galaxies, in a ring-like structure, which radii seem to scale with the galaxy size. Despite the known sources of systematics and errors, most properties present a considerable agreement with the literature on the SN. We conclude that the solar neighborhood is relatively common in our sample of SNAs. Our results warrant a systematic exploration of correlations among the physical properties of the SNAs and their host galaxies. We reckon that our method should inform current models of the galactic habitable zone in our MW and other galaxies.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Topology optimization of an airfoil fin microchannel heat exchanger using artificial intelligence

High-performance microchannel heat exchangers are needed to supply heat for power conversion for nuclear microreactors. An airfoil fin microchannel design, constructed of Alloy 617 with helium as the working fluid, is analyzed and optimized using a design of experiments with artificial intelligence techniques. The use of airfoil fins offers the potential to reduce pressure drop across the heat exchanger, as compared to other types of channel configurations. A framework for topology optimization of airfoil fin printed circuit heat exchangers (PCHEs) has been developed that can be readily extended to different fin sizes and shapes, as well as different inlet and operating conditions, materials of construction, and working fluids. An optimization procedure is developed that employs computational fluid dynamics for a set of design points identified using Latin hypercube sampling. Computational fluid dynamics is used to analyze a simplified two-channel configuration where five design parameters are varied – inlet angle, fin scale, extent of staggering, transverse and longitudinal pitches. Two methods (a 5D polynomial and a regression neural network) are compared for generating surrogate models and the resulting response surface approximation is input to a genetic algorithm that is used to identify a set of optimal parameters. The optimal geometries are found across six channel Reynolds numbers ranging from 1000 to 5000, since inlet conditions affect flow through the heat exchanger. Additionally, a set of optimal designs that maximizes heat transfer and minimizes pressure drop is identified, and a thermal stress analysis is performed on the optimal design. Correlations for the Nusselt number and Darcy friction factor are developed that can be useful for thermal hydraulic analyses using system codes. Thermal stresses are analyzed and a brief discussion of the status of code cases of PCHEs for nuclear applications is given. Testing and thermomechanical modeling is needed to facilitate future code compliance of PCHEs for high pressure and high temperature applications.

42 ENGINEERING↗
DOE OSTI2021

Argonne National Laboratory Site Environmental Report (CY2020)

This report discusses the status and the accomplishments of the environmental protection program at Argonne National Laboratory for calendar year 2020. The status of Argonne environmental protection activities with respect to compliance with the various laws and regulations is discussed, along with environmental management, sustainability efforts, environmental corrective actions, and habitat restoration. To evaluate the effects of Argonne operations on the environment, samples of environmental media collected on the site, at the site boundary, and off the Argonne site were analyzed and compared with applicable guidelines and standards. A variety of radionuclides were measured in air, surface water, groundwater, and bottom sediment samples. In addition, chemical constituents in surface water, groundwater, and wastewater were analyzed. External penetrating radiation doses were measured, and the potential for radiation exposure to off site population groups was estimated. Results are interpreted with respect to the origin of the radioactive and chemical substances (i.e., natural, Argonne, and other) and are compared with applicable standards intended to protect human health and the environment. A U.S. Department of Energy (DOE) dose calculation methodology, based on International Commission on Radiological Protection (ICRP) recommendations and the U.S. Environmental Protection Agency’s (EPA) CAP 88 Version 4.1 computer code, was used in preparing this report.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Argonne National Laboratory Site Environmental Report for Calendar Year 2021

This report discusses the status and the accomplishments of the environmental protection program at Argonne National Laboratory for calendar year 2021. The status of Argonne environmental protection activities with respect to compliance with the various laws and regulations is discussed, along with environmental management, sustainability efforts, environmental corrective actions, and habitat restoration. To evaluate the effects of Argonne operations on the environment, samples of environmental media collected on the site, at the site boundary, and off the Argonne site were analyzed and compared with applicable guidelines and standards. A variety of radionuclides were measured in air, surface water, groundwater, and bottom sediment samples. In addition, chemical constituents in surface water, groundwater, and wastewater were analyzed. External penetrating radiation doses were measured, and the potential for radiation exposure to off site population groups was estimated. Results are interpreted with respect to the origin of the radioactive and chemical substances (i.e., natural, Argonne, and other) and are compared with applicable standards intended to protect human health and the environment. A U.S. Department of Energy (DOE) dose calculation methodology, based on International Commission on Radiological Protection (ICRP) recommendations and the U.S. Environmental Protection Agency’s (EPA) CAP 88 Version 4.1 computer code, was used in preparing this report.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Argonne National Laboratory Site Environmental Report for Calendar Year 2022

This report discusses the status and the accomplishments of the environmental protection program at Argonne National Laboratory for calendar year 2022. The status of Argonne environmental protection activities with respect to compliance with the various laws and regulations is discussed, along with environmental management, sustainability efforts, environmental corrective actions, and habitat restoration. To evaluate the effects of Argonne operations on the environment, samples of environmental media collected on the site, at the site boundary, and off the Argonne site were analyzed and compared with applicable guidelines and standards. A variety of radionuclides were measured in air, surface water, groundwater, and bottom sediment samples. In addition, chemical constituents in surface water, groundwater, and wastewater were analyzed. External penetrating radiation doses were measured, and the potential for radiation exposure to off site population groups was estimated. Results are interpreted with respect to the origin of the radioactive and chemical substances (i.e., natural, Argonne, and other) and are compared with applicable standards intended to protect human health and the environment. A U.S. Department of Energy (DOE) dose calculation methodology, based on International Commission on Radiological Protection (ICRP) recommendations and the U.S. Environmental Protection Agency’s (EPA) CAP 88 Version 4.1 computer code, was used in preparing this report.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

2025 Review and Revision of Federal Guidance Report 15

Federal Guidance Report No. 15 (FGR 15), External Exposure to Radionuclides in Air, Water and Soil, published in 2019 and referred to below as FGR 2019, provides age-specific effective dose rate coefficients for reference persons externally exposed to each of 1252 radionuclides homogenously distributed in environmental media. Soon after completion of FGR 2019, the International Commission on Radiological Protection (ICRP) published a similar report (ICRP Publication 144, 2020) addressing the same radionuclides and many of the external exposure scenarios addressed in FGR 2019. In 2023 Argonne National Laboratory (ANL) published a review of dose coefficients in FGR 2019, concluding that “The external effective dose from beta radiation is not appropriately accounted for in FGR 15 for both low- and high-energy beta emitters in air, in soil, and on soil surfaces.” That conclusion was based largely on comparisons of dose coefficients in FGR 2019 with values in ICRP Publication 144 but also on consideration of some unexpected patterns of equivalent dose rate coefficients across tissues and of effective dose rate coefficients across different soil depths, for a selected set of low-energy beta emitters. In response to the ANL report, the Center for Radiation Protection Knowledge (CRPK) at Oak Ridge National Laboratory (ORNL) performed an extensive reexamination of the methods and published values of FGR 2019. CRPK found that coding errors had resulted in inaccurate estimates, primarily overestimates, in many of the dose coefficients tabulated in FGR 2019 but that many of the differences between results in FGR 2019 and ICRP Publication 144 could be traced to differences in methodology. CRPK has corrected all errors in FGR 2019 associated with the coding errors and has taken the opportunity to improve a major portion of the remaining dose coefficients in FGR 2019, primarily through additional Monte Carlo calculations resulting in improved statistics for tissue equivalent dose rate coefficients for exposure to monoenergetic sources. This has eliminated the need for extrapolation of results from high and medium energies to low energies, as was done in FGR 2019. In addition, inconsistencies in the methodology identified in the review, such as computational representation of the adult female, were eliminated. The revised effective dose rate coefficients are consistent with values in ICRP Publication 144 except for differences in values clearly arising from differences in methodology; and differences in values for a relatively small set of very low-energy radionuclides with highly uncertain dose coefficients regardless of methodology.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Measurement of helicon waves with phase contrast imaging on DIII-D – A theoretical feasibility study

A DIII-D high-beta H-mode discharge, with I p = 850 kA, B t = 2.1 T n e = 4 10 19 m –3 , has been designed to validate full wave modeling of helicon waves by optimizing the expected response of the Phase Contrast Imaging diagnostic. Helicon waves have been predicted to have high current drive efficiency off-axis without facing the accessibility issues of lower-hybrid waves. To test these predictions experimentally, DIII-D has recently commissioned a high-power helicon antenna. To confidently predict the behavior of helicon waves in future devices, measurements of their fundamental properties and validation against models will be essential. Phase contrast imaging (PCI) is an absolutely calibrated internal reference interferometer able to measure density fluctuations with radial wavenumbers k R between 1.5 cm –1 and 20 cm –1 . For helicon waves 2 cm –1 < k R < 10 cm –1 is expected, allowing PCI to measure their envelope and wavenumber spectrum. This makes PCI a powerful tool for the validation of state-of-the-art models, like the AORSA full wave code. AORSA is used to compute the density perturbations measured by the PCI with 2D calculations corresponding to 11 different toroidal mode numbers combined to resolve the trajectory of the helicon wave in 3D. This is necessary because the waves travel 120 degrees toroidally from the antenna to the PCI. Here, a cold plasma finite element model (CPFEM) [4] is used to predict propagation through the scrape-off layer. The result of the CPFEM model is connected to AORSA by creating an artificial Gaussian antenna on the last closed flux surface. PCI shows best results for waves with small vertical wavenumbers k z . Modeling the helicon waves for several past DIII-D experiments shows that k z is minimized if the intersection of the helicon and the PCI laser beams occurs in the midplane. For such an optimized scenario the predicted signal level is two orders of magnitude larger than the background density fluctuations arising from broadband turbulence.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Argonne National Laboratory Site Environmental Report (CY2019)

This report discusses the status and the accomplishments of the environmental protection program at Argonne National Laboratory for calendar year 2019. The status of Argonne environmental protection activities with respect to compliance with the various laws and regulations is discussed, along with environmental management, sustainability efforts, environmental corrective actions, and habitat restoration. To evaluate the effects of Argonne operations on the environment, samples of environmental media collected on the site, at the site boundary, and off the Argonne site were analyzed and compared with applicable guidelines and standards. A variety of radionuclides were measured in air, surface water, groundwater, and bottom sediment samples. In addition, chemical constituents in surface water, groundwater, and wastewater were analyzed. External penetrating radiation doses were measured, and the potential for radiation exposure to off-site population groups was estimated. Results are interpreted with respect to the origin of the radioactive and chemical substances (i.e., natural, Argonne, and other) and are compared with applicable standards intended to protect human health and the environment. A U.S. Department of Energy (DOE) dose calculation methodology, based on International Commission on Radiological Protection (ICRP) recommendations and the U.S. Environmental Protection Agency’s (EPA) CAP-88 Version 4 computer code, was used in preparing this report.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Model Data for the Mesh Convergence Study Demonstrating Benefits of Mixed-polyhedral Mesh in Integrated Hydrology Simulations

This archived model data is related to a study introducing a unique method that employs a stream-aligned mixed-polyhedral mesh to effectively and accurately represent river valleys, stream corridors, and narrow engineered channels in integrated hydrology simulations. The study finds that utilizing stream-aligned mixed-polyhedral meshes in integrated hydrology simulations achieves accuracy on par with a finely refined TIN-based mesh while markedly diminishing computational costs. This archive contains scripts and data files needed to generate the ATS model input, including mesh and ATS input files, for all mesh scenarios using the Watershed Workflow package. Additionally, this archive also provides key outputs from the model simulations that are used in the analysis and post-processing scripts to reproduce figures in the manuscript. The Watershed Workflow package is implemented in Python3. The Jupyter notebooks can be executed through multiple open-source tools, for example, Anaconda Jupyter Lab, VS Studio Code, etc. Other data files include CSV and HDF5 files, which can be read through Python scripts. The input files for the ATS model, open-source integrated hydrology, and transport model are in XML format and can be edited in any commonly used text editors.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Surface Water Disinfection Byproducts and Organic Matter Characterization Data Associated with: “Disinfection byproducts formed during drinking water treatment reveal an export control point for dissolved organic matter in a subalpine headwater stream”

This dataset is associated with the publication “Disinfection byproducts formed during drinking water treatment reveal an export control point for dissolved organic matter in a subalpine headwater stream” published in Water Research X (Leonard et al. 2022; https://doi.org/10.1016/j.wroa.2022.100144). The associated study analyzed temporal trends from the Town of Crested Butte water treatment facility and synoptic sampling at Coal Creek in Crested Butte, Colorado, US. This work demonstrates how drinking water quality archives combined with synoptic sampling and targeted analyses can be used to identify and understand export control points for dissolved organic matter. This dataset is comprised of one main data folder containing (1) file-level metadata; (2) data dictionary; (3) metadata and international geo-sample number (IGSN) mapping file; (4) dissolved organic carbon (DOC), ultraviolet absorbance at 254 nanometers (UV254), total nitrogen (TN), and specific ultraviolet absorbance (SUVA) data; (5) disinfection bioproduct formation potential (DBP-FP) data; (6) readme; (7) methods codes; (8) water collection protocol; (9) folder of high resolution characterization of organic matter via 12 Tesla Fourier transform ion cyclotron resonance mass spectrometry (FTICR-MS) through the Environmental Molecular Sciences Laboratory (EMSL; https://www.pnnl.gov/environmental-molecular-sciences-laboratory); and (10) folder of excitation emissions matrix (EEM) spectra. The FTICR folder contains a file of DOC (measured as non-purgeable organic carbon; NPOC) used for FTICR sample preparation. The FTICR folder also contains three subfolders: one subfolder containing the raw .xml data files, one containing the processed data, and the other containing instructions for using Formularity (https://omics.pnl.gov/software/formularity) and an R script to process the data based on the user's specific needs. All files are .csv, .pdf, .dat, .R, .ref, or .xml

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Soil nitrogen mineralization rates, nutrient stocks, stable isotopes, and water volumetric measurements across terrestrial-aquatic interfaces from three wetlands at the Tanglewood Biological Station, Alabama

This dataset supports a broader study investigating wetland hydrologic and biogeochemical responses to inundation events. Soil samples were collected across four sampling events along terrestrial-aquatic gradients at three wetland sites located within the Tanglewood Biological Station in Alabama from April 2024 to June 2025. The contents in this data package include soil in-situ nitrogen mineralization rates (measurements of net nitrification, net ammonification, and net mineralization), nutrient stocks (total carbon, total nitrogen, and organic matter), stable isotopes (carbon and nitrogen), and water volumetric measurements (water-filled pore space). Water level data related to each wetland location can be found at https://data.ess-dive.lbl.gov/view/doi:10.15485/2530253 (Kirker et al., 2024), related water geochemistry data can be found at https://data.ess-dive.lbl.gov/datasets/doi:10.15485/3001967 (Forbes et al., 2025), and related surface water sediment chemistry data can be found at https://data.ess-dive.lbl.gov/datasets/doi:10.15485/3377325 (Molina Serpas et al., 2026). In addition to this readme, this data package also includes a file-level metadata (FLMD) file that describes each file and a data dictionary (DD) that describes all column/row headers and variable definitions. This dataset is comprised of (1) file-level metadata; (2) data dictionary; (3) field metadata and international generic sample numbers (IGSNs); (4) readme; (5) the field protocol; and (6) a subfolder with sample data. The sample data subfolder contains (1) net nitrification rate, (2) net ammonification rate, (3) areal net mineralization rate, (4) percent organic matter, (5) water-filled pore space, (6) total carbon content, (7) total nitrogen content, (8) stable carbon isotope (delta carbon-13), and (9) stable nitrogen isotope (delta nitrogen-15), and (10) methods codes. All files are .csv or .pdf.

13-C↗
DOE OSTI2025

Data Files for Runoff Evaluation in an Earth System Land Model for Permafrost Regions

Modeling of hydrological runoff is essential for accurately capturing spatiotemporal feedbacks within the land–atmosphere system, particularly in sensitive regions such as permafrost landscapes. However, substantial uncertainties persist in the terrestrial runoff parameterization schemes used in Earth system and land surface models. This is particularly true in permafrost regions, where landscape heterogeneity is high and reliable observational data are scarce.This data set includes all files that were produced and applied in the paper Runoff Evaluation in an Earth System Land Model for Permafrost Regions [Xiang et al. in review]. The paper is in review as of July 1 2025 in Geoscientific Model Development (GMD). In this study, we evaluate the performance of runoff parameterization schemes in the Energy Exascale Earth System Model (E3SM) land model (ELM). Our proposed framework leverages simulation results from the Advanced Terrestrial Simulator (ATS), which is a physics-rich integrated surface/subsurface hydrologic model that has been successfully evaluated previously in Arctic tundra regions. We used ATS to simulate runoff from 22 representative hillslopes in the Sagavanirktok River basin, located on the North Slope of Alaska, then compared the output with ELM’s parameterized representation of total runoff. This dataset contains 2 figure image files (*.png, *jpg) that describe the study site and methods, as well as folders (Figure*.zip) that contain the associated data files (*.csv, *.dat) and python code notebooks (*.ipynb) for figures 3-7 in the paper. Jupyter notebook (*.ipynb) files that produce the figure files using the associated data files will run within a python environment configured with Jupyter Lab or Notebook packages.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Implementation of real‐time TDDFT for periodic systems in the open‐source PySCF software package

Abstract We present a new implementation of real‐time time‐dependent density functional theory (RT‐TDDFT) for calculating excited‐state dynamics of periodic systems in the open‐source Python‐based PySCF software package. Our implementation uses Gaussian basis functions in a velocity gauge formalism and can be applied to periodic surfaces, condensed‐phase, and molecular systems. As representative benchmark applications, we present optical absorption calculations of various molecular and bulk systems and a real‐time simulation of field‐induced dynamics of a (ZnO) 4 molecular cluster on a periodic graphene sheet. We present representative calculations on optical response of solids to infinitesimal external fields as well as real‐time charge‐transfer dynamics induced by strong pulsed laser fields. Due to the widespread use of the Python language, our RT‐TDDFT implementation can be easily modified and provides a new capability in the PySCF code for real‐time excited‐state calculations of chemical and material systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Calibration of the Diffusivity Predictions of Centipede Using Approximate Bayesian Computation and Applications in Nyx (Engineering Scale) and Xolotl-MARMOT (Meso-Scale) Simulations

Fission gas evolution and release in UO 2 nuclear fuel are important fuel performance metrics and occur in several distinct stages: 1) nucleation, growth and resolution of intra-granular bubbles, 2) diffusion to grain boundaries and 3) nucleation and growth of bubbles at grain boundaries, which eventually form a connected network (percolation) enabling release of gas from grain boundaries through connections to triple junctions, grain edges or free surfaces. The NE-SciDAC project is developing several computational tools to model this problem, which are connected in a hierarchical multi-scale framework. The information transfer in the multi-scale framework is a critical step that, in addition to best-estimates, should include uncertainty quantification. Despite taking a first-principles multi-scale approach, there is a need to perform parameter calibration to ensure consistency with available experimental data. In the present study, uncertainty quantification (UQ) and parameter calibration is demonstrated for one of the lower length scale codes in the multi-scale framework (Centipede) and then the results, including instances of the propagated uncertainties, are used in other codes within the framework, specifically Nyx and Xolotl-MARMOT. We calibrated the model parameters in Centipede, a computer code used to predict diffusivities of uranium (U) and xenon (Xe) in the context of the simulation of fission gas in uranium oxide (UO 2 ) nuclear fuel. The Centipede code depends on 183 parameters, all of which are subject to uncertainty. The three data sets used in our calibration effort are taken from the literature. This data is available as a set of measurements, including measurement errors. Our goal is to calibrate a statistical model that predicts both the value of the measurement and the uncertainty associated with the measurement. We perform a Bayesian calibration of the model parameters using a dedicated approximate Bayesian computation (ABC) likelihood function. To avoid excessive computational costs, we replace the expensive Centipede simulation code by a higher-order surrogate model, constructed using only the 9 most important parameters. These important parameters are identified by a preliminary global sensitivity analysis (GSA) study. Among the important parameters are T0 (the temperature at which UO 2 is perfectly stoichiometric) and Hf_pO2 (the temperature dependence of the oxygen (O) partial pressure) that should be considered as operating conditions to be estimated along with the other parameters. We consider two different cases: one where we define one set of these operating conditions for all data sets, and one where we define distinct operating condition parameters for each data set. The Xe diffusivities predicted by the latter case show distinct features that could not be observed in the former. Next, we use the diffusivity predictions by Centipede as input to Nyx, a reduced order fuel performance code focused on gas behavior alone, in order to estimate quantities associated with inter-granular bubble formation at conditions specified by the experiments. Finally, the diffusivities obtained from the calibrated Centipede runs were used in coupled Xolotl-MARMOT simulations of intra- and inter-granular gas evolution. The results are compared to simulations using the baseline diffusivities from Turnbull et al.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Development of the tangent linear and adjoint models of the global online chemical transport model MPAS-CO 2 v7.3

We describe the development of the tangent linear (TL) and adjoint models of the Model for Prediction Across Scales (MPAS)-CO 2 transport model, which is a global online chemical transport model developed upon the non-hydrostatic Model for Prediction Across Scales – Atmosphere (MPAS-A). The primary goal is to make the model system a valuable research tool for investigating atmospheric carbon transport and inverse modeling. First, we develop the TL code, encompassing all CO 2 transport processes within the MPAS-CO 2 forward model. Then, we construct the adjoint model using a combined strategy involving re-calculation and storage of the essential meteorological variables needed for CO 2 transport. This strategy allows the adjoint model to undertake a long-period integration with moderate memory demands. To ensure accuracy, the TL and adjoint models undergo vigorous verifications through a series of standard tests. The adjoint model, through backward-in-time integration, calculates the sensitivity of atmospheric CO 2 observations to surface CO 2 fluxes and the initial atmospheric CO 2 mixing ratio. To demonstrate the utility of the newly developed adjoint model, we conduct simulations for two types of atmospheric CO 2 observations, namely the tower-based in situ CO 2 mixing ratio and satellite-derived column-averaged CO 2 mixing ratio (X CO 2 ). A comparison between the sensitivity to surface flux calculated by the MPAS-CO 2 adjoint model with its counterpart from CarbonTracker–Lagrange (CT-L) reveals a spatial agreement but notable magnitude differences. These differences, particularly evident for X CO 2 , might be attributed to the two model systems' differences in the simulation configuration, spatial resolution, and treatment of vertical mixing processes. Moreover, this comparison highlights the substantial loss of information in the atmospheric CO 2 observations due to CT-L's spatial domain limitation. Furthermore, the adjoint sensitivity analysis demonstrates that the sensitivities to both surface flux and initial CO 2 conditions spread out throughout the entire Northern Hemisphere within a month. MPAS-CO 2 forward, TL, and adjoint models stand out for their calculation efficiency and variable-resolution capability, making them competitive in computational cost. In conclusion, the successful development of the MPAS-CO 2 TL and adjoint models, and their integration into the MPAS-CO 2 system, establish the possibility of using MPAS's unique features in atmospheric CO 2 transport sensitivity studies and in inverse modeling with advanced methods such as variational data assimilation.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Field and Model Data Associated with the Manuscript “Drivers of Streamflow Intermittency in Humid Regions: 1. Evaluating Above- and Below-ground Controls of Flow Persistence in a Forested Catchment”

This package contains field data, modeling files, and scripts supporting the investigation of the drivers of streamflow intermittency in a forested catchment. It includes the field data collected from electrical resistivity tomography (ERT) surveys, ground penetrating radar (GPR), continuous self-potential (SP) monitoring, electromagnetic (EM) imaging, groundwater and stilling well. In addition, it contains the data and results of the coupled water- and electrical-flow model developed using the COMSOL Multiphysics and Advanced Terrestrial Simulator (ATS), as well as software files and Jupyter notebooks used to process the data and generate figures in the manuscript submitted for peer review. The data archive is organized in the following directories: 1) Climate Includes hourly precipitation and daily evapotranspiration time series (2024 – 2025) provided as CSV files, alongside a text file detailing dataset units. 2) Coupled_model Contains two subfolders: Synthetic and Field_Application subfolder. Synthetic subfolder contains the ATS XML input script (can be opened using any code editor) for the four synthetic hydrological cases tested (Connected and gaining, Connected and losing, Disconnected and losing, and dry stream). It also includes other experimental cases to test the influence of precipitation and concentration gradient. For each synthetic case, the flow model simulation is executed using the ATS XML scripts and the included Python script (generate_data_set.py) to convert ATS output to COMSOL-ready input. COMSOL Multiphysics template (.mph can be opened with the commercial software COMSOL and requires a license) is executed using the ATS output data to simulate the potential field. It also includes the Synthetic_model_plot.ipynb (can be opened using any code editor) to visualize the SP result and generate manuscript figures. The data subfolder contains mesh files to run both the ATS (.exo and .stl files can be viewed using Paraview; .h5 files can be opened using HDFView software and h5py Python package) and COMSOL models. Field_Application subfolder contains two subfolders: ES_MDA_inversion and Final_Model. ES_MDA_inversion contains the Python script (.py can be opened using any code editor) and SP observation data used to run the Ensemble Smoother with Multiple Data Assimilation (ES-MDA) inversion sequence to get the optimal model parameters. The Final_model subfolder contains the ATS XML input scripts, data files, output data for the two SP sites. The same workflow steps outlined for the Synthetic subfolder apply here. It also contains the Jupyter notebook (Plot_final_calib.ipynb) to visualize the results of the modeled SP, stream-groundwater exchange and moisture content. 3) Discharge Includes the electrical conductivity (EC) time series (provided as CSV files) from salt slug injections. It also includes the Jupyter notebook (Discharge_process.ipynyb) used to estimate discharge. All discharge measurements collated into rating_curve_processed.csv 4) EM Contains the CSV file of the EM data from the DUALEM-42, including spatial coordinates (x, y, z), apparent conductivity, and in-phase measurements at 2 m coil separations for horizontal coplanar (HCP) and perpendicular (PRP) geometries. 5) ERT Contains raw resistivity data (provided as CSV files), spatial location of each of the electrodes (provided as CSV files), and files used for the resistivity inversion (.resipy can be opened with the open-source ResIPy software). 6) GPR Includes GPR field datasets collected at 100 MHz and 250 MHz antenna frequencies, along with the processing/interpretation project file (GPR_process.gpz can be viewed using EKKO_Project 6, a commercial software by Sensors & Software that requires a license). 7) Slug_test Includes the slug test data at all the groundwater wells provided as CSV files, as well as the Jupyter notebook (Slug_test.ipynb) for calculating hydraulic conductivity. 8) SP Contains the SP data collected in field at the two SP sites (one in the perennial reach and the other in the intermittent reach), provided as DAT files. 9) Well_data Contains two subfolders: 1) Raw, which provides unprocessed pressure, electrical conductivity and temperature timeseries downloaded from the loggers in all the groundwater and stilling wells, and 2) Processed, which contains sorted, QA/QC timeseries data for each well. The data archive also contains data_process.ipynb, a Jupyter notebook used for field data analysis and generating figures (plotting well, SP, climate, and discharge data, as well as calculating head gradient at sites with nested groundwater wells). It also includes DTW.ipynb, a Jupyter notebook containing the code for the dynamic time warping (DTW) with sliding window to evaluate SP signal synchronicity.

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