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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

The Effect of Updraft Entrainment on Convective Cell Deepening in Realistic Large-Eddy Simulations

Entrainment of surrounding cooler and drier air into convective updrafts is one of the key processes that influence deep convection initiation and growth. Numerous studies have investigated the effect of entrainment on isolated convective cloud growth in idealized simulations, but the importance of this effect in realistic conditions with many interacting convective clouds remains uncertain. We examine the impact of entrainment on the depth reached by convective clouds in realistic large-eddy simulations (LES) over central Argentina during the Cloud, Aerosol, and Complex Terrain Interactions (CACTI) field campaign. Cloudy updrafts and their associated properties are assigned to convective cells tracked with radar reflectivity signatures. Several thousand convective cells are tracked over two high convective available potential energy (CAPE) and two low CAPE cases that support cells of varying depths and intensities. Entrainment is calculated explicitly as the fluxes of air into the outer surface of each cloudy updraft. Single-predictor logistic regression models are used to determine the relative importance of updraft, near-updraft, and preconvective initiation atmospheric conditions in predicting whether convective cells become deep. We then build a multiple-predictor regression model pairing important updraft and meteorological metrics with fractional entrainment rate. The probability of cells transitioning to deep convection is most sensitive to ambient 600-hPa relative humidity (42% of total metric contribution to cloud depth predictability), followed by low-level CAPE (28%), cloud-base updraft width (19%), and fractional entrainment (11%). Thus, the initial width of the updraft along with potential buoyancy and its dilution through the midtroposphere collectively determine whether deep convection will result from shallower clouds.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

The Role of Subcloud Mesoscale Convergence in Sculpting Convective Updraft Width and Depth

The initiation of deep moist convection is governed in part by the horizontal width of updrafts near cloud base, which limits the deleterious effects of entrainment-driven dilution on buoyant thermals ascending through the free troposphere. However, the factors controlling cloud-base updraft width, which in turn dictates cloud depth, are not well understood. We track the evolving three-dimensional structure of the mesoscale subcloud forcing for vertical motion and near-cloud thermodynamic ingredients within a high-resolution ensemble of simulations of seven realistic daytime orographic convection initiation events to determine their relative roles in controlling cloud width and depth. Statistical analysis of approximately 5000 cloudy updraft samples indicates that the most important contributors to the width of cloudy updrafts across the ensemble are the depth and magnitude of the subcloud mesoscale ascent. However, the depth achieved by clouds is more consistently predicted by the near-cloud ambient relative humidity within the lower to middle free troposphere and convective available potential energy. Therefore, although the width of cloudy updrafts may be partly set at low levels by the mesoscale vertical mass and moisture flux, the likelihood of deep moist convection is governed by the generation of positive buoyancy within cumulus thermals and entrainment-driven dilution that reduces it. The persistence of the low-level mesoscale vertical forcing locally consolidates and vertically transports boundary layer moisture, helping to reduce updraft dilution. However, these factors vary in relative impacts on cloudy updrafts across individual cases, indicating multiple pathways for deep convection initiation.

Convective storms↗
DOE OSTI2025

Effects of Atmosphere and Ocean Horizontal Model Resolution on Tropical Cyclone and Upper-Ocean Response Forecasts in Four Major Hurricanes

A coupled atmosphere–ocean model is necessary for tropical cyclone (TC) prediction to accurately characterize ocean feedback on atmospheric processes within the TC environment. Here, the ECMWF coupled global model is run at horizontal resolutions from 9 to 1.4 km in the atmosphere, as well as 25 and 8 km in the ocean, to identify how resolution impacts forecast accuracy of four observed major TCs in the Atlantic: Irma, Florence, Teddy, and Ida. Most of the resolutions used here are unprecedented for global models. GOES-16 and synthetic aperture radar (SAR) satellite images and best track data are used for atmospheric validation. Salinity and temperature observations from Air-Launched Autonomous Micro-Observer (ALAMO) floats are used to validate modeled upper-ocean response, including mixed layer deepening, sea surface cooling, and near-inertial waves in the wakes of TCs. Increasing atmospheric resolution leads to more realistic TC structure and stronger winds, significantly improving TC intensity forecasts and modestly improving track errors. Ocean resolution impacts the upper-ocean response but does not influence atmospheric forecasts for the fast-moving TCs considered here. Stronger mixing, sea surface cooling, and near-inertial oscillations are found for both higher atmosphere and ocean resolutions, provided the initial upper-ocean state is the same for the two ocean resolutions. Whether this agrees better with the ALAMO observations also depends on the realism of the initial upper-ocean state in the model, emphasizing the importance of ocean initialization for the accurate upper-ocean response. Overall, the model at all resolutions correctly predicts stronger mixing, surface cooling, and near-inertial oscillation amplitudes to the right of a TC center, as observed by ALAMO floats.

Atmosphere-ocean interaction↗
DOE OSTI2024

NbZr_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys niobium-zirconium (Nb-Zr). The electronic structures of alloys have been calculated using Vienna Ab initio Simulation Package (VASP). Within this package the DFT approach is used to reduce many-body Schrodinger equation to set of single particle Kohn-Sham (KS) equations. The generalized electronic exchange-correlation functional is described by generalized gradient approximation with the Perdew-Burke-Ernzerhof parametrization. The electron-ion interactions is described by pseudopotentials developed within the plane-wave basis projector augmented-wave (PAW) approach \cite{PAW}. These pseudopotentials are available at the VASP portal (http://cms.mpi.univie.ac.at/vasp/). Our calculations have been run with the pseudopotentials treating s and p semi-core states as valence in case for the elements Nb and Zr. The electronic densities and potentials are expanded over plane-waves with energy cutoff of 350 eV. 2x2x2 k-mesh and normal precision were used. The alloys were modeled by supercell containing 128 randomly distributed atoms. At initial step the atoms occupy perfect bcc lattice cites. This initial structure was optimized until energy changes less than 1e-6 eV, while forces acting on atoms don't exceed 1e-2 eV/angstrom. The electron-ion interaction is described by PAW pseudopotentials. The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 4. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 3,100 randomized atomic structures over 31 chemical compositions. The calculations have been collected on NERSC-Perlmutter and OLCF-Summit using the VASP 6.3.2. The VASP calculations for every atomic structure have been performed in 2 main steps: 1. Starting from an ideal body-centered-cubic (BCC) structure, geometry optimization with low precision has been executed to perform a preliminary optimization of the atomic structure. The output for this calculations is available in the files 0.CONTCAR, 0.OUTCAR, rlx1.out. 2. Using the atomic structure resulting from the preliminary geometry optimization, a second geometry optimization has been performed using normal precision. The output for this calculations is available in the files CONTCAR, OUTCAR, rlx2.out, vaspout.h5, and vasprun.xml. Cases 1-10 have been run without generating the file 'vaspout.h5'. Every chemical composition sampled across the composition range in the dataset has its own directory. The convention used to name the directories for binary alloys is AXBY, where A and B refer to the constituents, whereas X and Y are positive integers that represent the number of atoms for each constituent and their values still sum up to 128. Each atomic structure associated with a specific chemical composition has its own sub-directory within the directory of the corresponding chemical composition. The sub-directories for each atomic structure for each chemical composition are named 'case-*', where * is a positive integer that spans all the values from 1 through 100, extremes included. The files contained in each sub-directory 'case-*' for each atomic structure are as follows: FILES contained in each subdirectory with name "case-N" where N ranges between 11 and 100, extremes included: 1. INCAR: input file that contains various parameters and settings for controlling the behavior of the electronic structure calculations 2. KPOINTS: input file that specifies the Bloch vectors (k points) used to sample the Brillouin zone 3. 0.POSCAR: input file that defines the atomic structure of a system 4. 0.CONTCAR: output file that provides the atomic positions and cell parameters after the first geometry optimization has been run with the precision variable set to PREC=Low in the INCAR file 5. 0.OUTCAR: output file that contains detailed information about the progress of a calculation after the first geometry optimization has been run with the precision variable set to PREC=Low in the INCAR file 6. rlx1.out: file with diagnostic information about the execution of the first geometry optimization with precision variable set to PREC=Low in the INCAR file 7. POSCAR: input file that defines the atomic structure of a system after the first geometry optimization has been run at low precision. This represents the input for the second geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 8. CONTCAR: output file that provides the atomic positions and cell parameters after the second geometry optimization has been run with the precision variable set to PREC=Normal in the INCAR file 9. OUTCAR: output file that contains detailed information about the progress of a calculation after the second geometry optimization has been run with the precision variable set to PREC=Normal in the INCAR file 10. rlx2.out: file with diagnostic information about the execution of the second geometry optimization with precision variable set to PREC=Normal in the INCAR file 11. vaspout.h5: hierarchical HDF5 file containing the inputs and outputs of a VASP calculation. To analyze the data in this file we recommend using py4vasp. This file is only produced if the VASP version used is compiled with HDF5 support 12. vasprun.xml: contains similar information to OUTCAR, but in an xml format. 13. CHGCAR: contains the charge density data of a system. This data is crucial for analyzing electronic structures, calculating electrostatic potential, and studying the distribution of charge in a crystal or molecular system FILES contained in each subdirectory with name "case-N" where N ranges between 1 and 10, extremes included: 1. INCAR: input file that contains various parameters and settings for controlling the behavior of the electronic structure calculations 2. KPOINTS: input file that specifies the Bloch vectors (k points) used to sample the Brillouin zone 3. {ID}.POSCAR: input file that defines the atomic structure of a system at the beginning of ID execution of geometry optimization with PREC=LOW 4. {ID}.CONTCAR: output file that provides the atomic positions and cell parameters at the end of ID execution of geometry optimization with PREC=LOW in the INCAR file 5. {ID}.OUTCAR: output file that contains detailed information about the progress of a calculation after the ID execution of geometry optimization that has been run with the precision variable set to PREC=Low in the INCAR file 6. rlx1.{ID}.out: file with diagnostic information about the execution of the ID execution of the geometry optimization with precision variable set to PREC=Low in the INCAR file 7. N{ID}.POSCAR: input file that defines the atomic structure of a system after the geometry optimization run at low precision. This represents the input for the ID execution of the second geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 8. N{ID}.CONTCAR: output file that provides the atomic positions and cell parameters after the ID execution of the geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 9. N{ID}.OUTCAR: output file that contains detailed information about the progress of a calculation after the ID execution of the geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 10. rlx2.{ID}.out: file with diagnostic information about the ID execution of geometry optimization with precision variable set to PREC=Normal in the INCAR file 11. vaspout.h5: hierarchical HDF5 file containing the inputs and outputs of a VASP calculation. To analyze the data in this file we recommend using py4vasp. This file is only produced if the VASP version used is compiled with HDF5 support 12. vasprun.xml: contains similar information to OUTCAR, but in an xml format. 13. CHGCAR: contains the charge density data of a system. This data is crucial for analyzing electronic structures, calculating electrostatic potential, and studying the distribution of charge in a crystal or molecular system This research is sponsored by the Artificial Intelligence Initiative as part of the Laboratory Directed Research and Development (LDRD) Program of Oak Ridge National Laboratory, managed by UT-Battelle, LLC, for the US Department of Energy under contract DE-AC05-00OR22725. This work used resources of the Oak Ridge Leadership Computing Facility, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725, under Directorate Discretionary awards MAT025 (Materials Science) and LRN026 (Machine Learning), and INCITE award MAT201. This work also used resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231, under award ERCAP0025216. REFERENCES (1) Kresse, G. & Hafner, J. Ab initio molecular dynamics for liquid metals. Phys. review B 47, 558 (1993). (2) Kresse, G. & Hafner, J. Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium. Phys. Rev. B 49, 14251 (1994) (3) Kresse, G. & Furthmüller, J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. materials science 6, 15–50 (1996) (4) Kresse, G. & Furthmüller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. review B 54, 11169 (1996) (5) Kresse, G. & Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. review b 59, 1758 (1999)

36 MATERIALS SCIENCE↗
DOE OSTI2024

TaZr_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys tantalum-zirconium (Ta-Zr). The electronic structures of alloys have been calculated using Vienna Ab initio Simulation Package (VASP). Within this package the DFT approach is used to reduce many-body Schrodinger equation to set of single particle Kohn-Sham (KS) equations. The generalized electronic exchange-correlation functional is described by generalized gradient approximation with the Perdew-Burke-Ernzerhof parametrization. The electron-ion interactions is described by pseudopotentials developed within the plane-wave basis projector augmented-wave (PAW) approach \cite{PAW}. These pseudopotentials are available at the VASP portal (http://cms.mpi.univie.ac.at/vasp/). Our calculations have been run with the pseudopotentials treating s and p semi-core states as valence in case for the elements Ta and Zr. The electronic densities and potentials are expanded over plane-waves with energy cutoff of 350 eV. 2x2x2 k-mesh and normal precision were used. The alloys were modeled by supercell containing 128 randomly distributed atoms. At initial step the atoms occupy perfect bcc lattice cites. This initial structure was optimized until energy changes less than 1e-6 eV, while forces acting on atoms don't exceed 1e-2 eV/angstrom. The electron-ion interaction is described by PAW pseudopotentials. The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 4. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 3,100 randomized atomic structures over 31 chemical compositions. The calculations have been collected on NERSC-Perlmutter and OLCF-Summit using the VASP 6.3.2. The VASP calculations for every atomic structure have been performed in 2 main steps: 1. Starting from an ideal body-centered-cubic (BCC) structure, geometry optimization with low precision has been executed to perform a preliminary optimization of the atomic structure. The output for this calculations is available in the files 0.CONTCAR, 0.OUTCAR, rlx1.out. 2. Using the atomic structure resulting from the preliminary geometry optimization, a second geometry optimization has been performed using normal precision. The output for this calculations is available in the files CONTCAR, OUTCAR, rlx2.out, vaspout.h5, and vasprun.xml. Cases 1-10 have been run without generating the file 'vaspout.h5'. Every chemical composition sampled across the composition range in the dataset has its own directory. The convention used to name the directories for binary alloys is AXBY, where A and B refer to the constituents, whereas X and Y are positive integers that represent the number of atoms for each constituent and their values still sum up to 128. Each atomic structure associated with a specific chemical composition has its own sub-directory within the directory of the corresponding chemical composition. The sub-directories for each atomic structure for each chemical composition are named 'case-*', where * is a positive integer that spans all the values from 1 through 100, extremes included. The files contained in each sub-directory 'case-*' for each atomic structure are as follows: FILES contained in each subdirectory with name "case-N" where N ranges between 11 and 80, extremes included: 1. INCAR: input file that contains various parameters and settings for controlling the behavior of the electronic structure calculations 2. KPOINTS: input file that specifies the Bloch vectors (k points) used to sample the Brillouin zone 3. 0.POSCAR: input file that defines the atomic structure of a system 4. 0.CONTCAR: output file that provides the atomic positions and cell parameters after the first geometry optimization has been run with the precision variable set to PREC=Low in the INCAR file 5. 0.OUTCAR: output file that contains detailed information about the progress of a calculation after the first geometry optimization has been run with the precision variable set to PREC=Low in the INCAR file 6. rlx1.out: file with diagnostic information about the execution of the first geometry optimization with precision variable set to PREC=Low in the INCAR file 7. POSCAR: input file that defines the atomic structure of a system after the first geometry optimization has been run at low precision. This represents the input for the second geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 8. CONTCAR: output file that provides the atomic positions and cell parameters after the second geometry optimization has been run with the precision variable set to PREC=Normal in the INCAR file 9. OUTCAR: output file that contains detailed information about the progress of a calculation after the second geometry optimization has been run with the precision variable set to PREC=Normal in the INCAR file 10. rlx2.out: file with diagnostic information about the execution of the second geometry optimization with precision variable set to PREC=Normal in the INCAR file 11. vaspout.h5: hierarchical HDF5 file containing the inputs and outputs of a VASP calculation. To analyze the data in this file we recommend using py4vasp. This file is only produced if the VASP version used is compiled with HDF5 support 12. vasprun.xml: contains similar information to OUTCAR, but in an xml format. 13. CHGCAR: contains the charge density data of a system. This data is crucial for analyzing electronic structures, calculating electrostatic potential, and studying the distribution of charge in a crystal or molecular system FILES contained in each subdirectory with name "case-N" where N ranges between 1 and 10 and between 81 and 100, extremes included: 1. INCAR: input file that contains various parameters and settings for controlling the behavior of the electronic structure calculations 2. KPOINTS: input file that specifies the Bloch vectors (k points) used to sample the Brillouin zone 3. {ID}.POSCAR: input file that defines the atomic structure of a system at the beginning of ID execution of geometry optimization with PREC=LOW 4. {ID}.CONTCAR: output file that provides the atomic positions and cell parameters at the end of ID execution of geometry optimization with PREC=LOW in the INCAR file 5. {ID}.OUTCAR: output file that contains detailed information about the progress of a calculation after the ID execution of geometry optimization that has been run with the precision variable set to PREC=Low in the INCAR file 6. rlx1.{ID}.out: file with diagnostic information about the execution of the ID execution of the geometry optimization with precision variable set to PREC=Low in the INCAR file 7. N{ID}.POSCAR: input file that defines the atomic structure of a system after the geometry optimization run at low precision. This represents the input for the ID execution of the second geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 8. N{ID}.CONTCAR: output file that provides the atomic positions and cell parameters after the ID execution of the geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 9. N{ID}.OUTCAR: output file that contains detailed information about the progress of a calculation after the ID execution of the geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 10. rlx2.{ID}.out: file with diagnostic information about the ID execution of geometry optimization with precision variable set to PREC=Normal in the INCAR file 11. vaspout.h5: hierarchical HDF5 file containing the inputs and outputs of a VASP calculation. To analyze the data in this file we recommend using py4vasp. This file is only produced if the VASP version used is compiled with HDF5 support 12. vasprun.xml: contains similar information to OUTCAR, but in an xml format. 13. CHGCAR: contains the charge density data of a system. This data is crucial for analyzing electronic structures, calculating electrostatic potential, and studying the distribution of charge in a crystal or molecular system This research is sponsored by the Artificial Intelligence Initiative as part of the Laboratory Directed Research and Development (LDRD) Program of Oak Ridge National Laboratory, managed by UT-Battelle, LLC, for the US Department of Energy under contract DE-AC05-00OR22725. This work used resources of the Oak Ridge Leadership Computing Facility, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725, under Directorate Discretionary awards MAT025 (Materials Science) and LRN026 (Machine Learning), and INCITE award MAT201. This work also used resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231, under award ERCAP0025216. REFERENCES (1) Kresse, G. & Hafner, J. Ab initio molecular dynamics for liquid metals. Phys. review B 47, 558 (1993). (2) Kresse, G. & Hafner, J. Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium. Phys. Rev. B 49, 14251 (1994) (3) Kresse, G. & Furthmüller, J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. materials science 6, 15–50 (1996) (4) Kresse, G. & Furthmüller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. review B 54, 11169 (1996) (5) Kresse, G. & Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. review b 59, 1758 (1999)

36 MATERIALS SCIENCE↗
DOE OSTI2025

Laser damage of crazed electron-beam high-reflectors following infrared and ultraviolet irradiation in the nanosecond pulse regime

Laser damage of optical components can be a limiting factor in scaling the energetics of high-peak and average power laser systems. Specifically for optical coatings, damage under nanosecond pulsed irradiation is initiated by pre-existing defects in the coating layers, including those that cause discontinuities in the structure, like craze lines. Crazing or cracking in a multilayer dielectric optical coating is induced when the overall coating stress is sufficiently tensile, and is an occasionally observed issue when employing more porous deposition techniques like electron-beam evaporation. Here, in this study, electron-beam high-reflectors were fabricated utilizing process parameters that are known to induce crazing based on prior processing history to systematically evaluate the impact of crazing on reflector damage performance for 1064 and 355 nm lasers. The crazing that was observed was apparently nucleated at nodular defects. When the cross-section of these nodules was investigated, it was observed that there were cracks into the fused silica substrate of approximately 5 µm in depth. The craze lines were irradiated with 1064 and 355 nm light at fluences slightly above the onset of damage initiation fluence of the coating. The 1064 nm irradiated sub-apertures exhibit laser damage but with no spatial correlation with the craze line, whereas the 355 nm irradiated area exhibited many damage sites along the craze line. Finite-difference time-domain electric-field simulations were conducted, and ∼2× field amplification in hafnia was observed for the 355 nm wavelength case. The laser damage can be attributed to a slight electric-field intensification coincidental with an area where UV damage-prone precursors are known to occur. The 355 nm laser damage in uncoated fused silica substrates has been previously correlated to initiate through localized UV absorption at the broken silica bonds in the tips of fractures.

Harthcock, Colin [Lawrence Livermore National Labo↗
DOE OSTI2026

A bespoke model of Arctic river basins based on hillslope delineation: Model Archive

This dataset is a model archive of the paper A bespoke model of Arctic river basins based on hillslope delineation (in prep), which introduces a watershed decomposition and parameterization method for large scale permafrost hydrology simulation. With this dataset, this study aims to address the research question: whether a computationally efficient hillslope-based modeling framework can reliably simulate discharge at Arctic river-basin scales. This dataset contains model input and output data for five modeling scenarios at a study site located in the Sagavanirktok River basin. The five modeling scenarios include three modeling cases under temperate conditions using full 3D, decomposed 3D, and decomposed 2D modeling strategies; and two modeling cases under actual Arctic conditions with permafrost using full 3D and decomposed 2D modeling strategies. Simulations were performed using the Advanced Terrestrial Simulator (ATS, v1.6 for three temperate scenarios and v1.5 for two Arctic scenarios), a physics-rich integrated surface–subsurface hydrologic model with cryo-hydrology features. For the three temperate models, simulations were conducted for the period of 10/01/1993 - 09/30/2002; and for the two Arctic models, simulations were conducted for the period of 01/01/1994 - 12/31/2002. To facilitate reproducibility of simulations, all datasets are organized hierarchically. The dataset contains: (1) Mesh files (.exo) for full 3D model, decomposed 3D models, and decomposed 2D models, located in huc/190604020802_gauge15906000/mesh/. Mesh files can be visualized through Paraview or read by Python. (2) Climate forcings (.h5) for full 3D model and decomposed 3D/2D models are located in huc/190604020802_gauge15906000/daymet_onePiece/, and huc/190604020802_gauge15906000/vp_pr_revised_daymet_1980_2006_with_wind/ separately. Accessible by Python. (3) Raw measured gage discharge (.csv) from USGS, located in huc/190604020802_gauge15906000/gaged_basin15906000_discharge_usgs/. Accessible by Python. (4) Delineated subdomain raster (.tif) and shape files (.shp), and the final parameterized results (.npy) for decomposed models, located in huc/190604020802_gauge15906000/data_preprocessed-meshing. Accessible by Python. (5) Temperate models are located in nonpermaf_huc190604020802_gauge15906000/, which includes three cases: decomposed 2D models (inside model_0*-hillslope_*), decomposed 3D models (inside model_1*-subcatchment_*), and full 3D model (inside model_2*-onepiece_*). Two step spin-up results (checkpoint_final.h5) are located in model_*1-*_spinup_steadystate and model_*2-*_spinup_cycle, separately, which are used to initialize real transient models. The input files (.xml) and output results (.dat) of the real transient models are located in model_*3-*_transient/. Especially, for two example hillslope models (ID=-11 and 11), additional h5py files are included in model_03-hillslope_transient/hillslope-11/, model_03-hillslope_transient/hillslope11, model_13-subcatchment_transient/subcatchment-11/, model_13-subcatchment_transient/subcatchment/11, respectively, which are used to plot the saturation figure (Figure 5) in the manuscript. Accessible by Python. (6) Arctic models are located in huc190604020802_gauge15906000/, which includes two cases: decomposed 2D models (inside model_04-hillslope_transient), and full 3D model (inside model_05-onepiece_transient_mannp1_ra). Three step spin-up results (checkpoint_final.h5) are located in model_01-column_freezeup/, model_02-column_spinup/, model_03-hillslope_spinup/, respectively, which are used to initialize real 2D transient hillslope models. The input files (.xml) and output results (.dat) of transient 2D hillslope models are located in model_04-hillslope_transient/. The input files (.xml) and output results (.dat) of the full 3D transient model is located in model_05-onepiece_transient_mannp1_ra/. The full 3D transient model is initialized by model_02-column_spinup/. Accessible by Python. (7) The MOSART routed discharge results (.csv) under Arctic conditions is located in huc190604020802_gauge15906000/MOSART/. Accessible by Python. (8) All Python codes (.py) used to parameterize full 3D model to decomposed 2D models are located in script/. These codes fit with watershed workflow (a watershed delineation tool) v1.4 under the branch gaob/v1.4 from https://github.com/gaobhub/watershed-workflow.git.

EARTH SCIENCE > CRYOSPHERE↗
DOE OSTI2024

Organisation of Diverse Mechanisms of Secondary Ice Production among Basic Convective and Stratiform Cloud-types

This 3-year DoE-funded joint project had the over-arching aim of understanding how ice is initiated in clouds of various types. Focus was given to processes of fragmentation of pre-existing ice, which can occur in positive feedback loops (‘ice multiplication’). A basic question to address was which fragmentation processes prevail in which basic cloud-types. The approach was to use cloud models and field observations, while pioneering our own lab observations of ice initiation to break the deadlock from the past lack of lab observations. Historically, the tendency of the cloud physics community to avoid doing lab observations has allowed a vast gap in knowledge about ice initiation to persist for decades. During the first part of the project, new formulations were created to treat two overlooked types of fragmentation of ice. First, sublimational breakup of ice was treated based on a theoretical formula that we fitted to a pooled dataset of lab observations published previously in the literature. Second, a new mode of fragmentation of freezing raindrops was treated, which involves a supercooled drop being hit by a more massive ice particle. Some of the secondary droplets from the impact freeze. This work was done at Manchester University by Co-I Connolly. Then during the second part, both formulations were implemented in our ‘aerosol-cloud model’ (AC). AC has a hybrid bin/bulk microphysics scheme, and now represents four processes of SIP. The accuracy of AC was evaluated for four cases typifying four basic cloud-types: slightly cold-based stratiform cloud and cold-, warm- and very warm-based convective clouds. We discovered that the warmth of cloud-base, especially in the tropics, promotes SIP processes of raindrop-freezing fragmentation and rime-splintering, and surprisingly, sublimational breakup too. It was found that breakup in ice-ice collisions is ubiquitous. Finally, a portable laboratory chamber was constructed at Lund and deployed in northern Sweden to observe breakup in graupel-snow collisions outdoors. This was seen to be even more prolific than treated in our 2018 formulation. Papers describing results are either published or soon to be published.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Women as a force multiplier for bringing nuclear forensic capabilities to the international stage

In 2009, the U.S. Department of Energy / National Nuclear Security Administration’s (DOE/NNSA) Defense Nuclear Nonproliferation (DNN) Program initiated a new nuclear forensics outreach effort under its Confidence Building Measures Program. Little did they know that the timing could not have been better. This article focuses on the early years (2009-2015) of the NNSA’s international nuclear forensics outreach, specifically the efforts and experiences of the women who helped establish this program, building it from a fledgling bilateral effort into an enduring technical capacity provider engaging with dozens of countries and multilateral organizations. At the onset of the program, nuclear forensics was an emerging priority within the U.S. Government and receiving increased focus from international organizations through high-level diplomatic efforts such as the Nuclear Security Summit and Global Initiative to Combat Nuclear Terrorism. Additionally, working-level initiatives were gaining traction through the International Atomic Energy Agency and the Nuclear Forensics International Technical Working Group. Over the next six years, a small team comprised of a uniquely large number of women NNSA federal, contract, and national laboratory staff served as key leaders engaging with the international community to strengthen global technical nuclear forensics capacity and best practices. The program continues today under the Nuclear Smuggling Detection and Deterrence Program as Investigation Support. The experiences shared here detail a unique time period when the new technical discipline of nuclear forensics was beginning to mature and gain international traction. The authors have made every effort to remember history correctly and be as inclusive as possible. A wealth of training, guidance, and exercises documentation was developed in the 2009-2015 timeframe, much of which still serves as the foundation for today’s even more extensive program and community of dedicated technical and diplomatic practitioners.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗
DOE OSTI2024

Leveraging Existing Assets for Long Duration Energy Storage

Increased renewables penetration to electrical grid is necessary to reduce overall emissions from the electrical power generation sector. Nonetheless, its integration creates challenges to grid operators who must match the power being generated by intermittent renewables and other traditional energy sources with the demand from consumers, while ensuring the reliability and power quality for the entire system. Energy storage has been proposed as an alternative to natural gas peaking plants and a form to deliver excess renewable energy generation at times of peak demand. For energy storage to provide benefits to end customers (energy consumers), it must be reliable, efficient, and cost effective. The Illinois Sustainable Technology Center (ISTC), one of the surveys that integrate the Prairie Research Institute (PRI), aims to develop a Center for Energy Storage at Existing Assets (CESEA) at UIUC with the participation of Waste Pressure Corp and Ecotek Engineering USA LLC. CESEA will focus on LDES systems that can integrate to existing infrastructure in a manner that reduces the initial capital expenditure and demonstrates the ability to repurpose fossil assets that would otherwise become stranded, to serve the energy transition. CESEA aims to leverage UIUC’s unique facilities to validate LDES systems performance at a relevant operating environment. UIUC’s facilities include a 85-MW combined heat and power (CHP) power plant, two (2) solar PV plants totaling over 18 MWdc of installed capacity, an electrical grid along with a substation at transmission and distribution voltages, a 22-mile gas pipeline network operating at two pressure levels, along with steam and chilled water distribution networks. The new LDES systems will connect to the existing UIUC grid through a new test electrical station, which will have the capacity to accommodate additional connections to test new devices and technologies as part of future CESEA R&D activities. The test electrical station will contain meters, instrumentation, and controls to accurately capture data and allow optimization of control algorithms. CESEA will initially focus on technologies that: i) utilize existing equipment or facilities to perform at least one of the process steps in LDES (charging, storage, or discharging), ii) leverage mature or commercially available components or controls, iii) show potential for cost-leadership in 10+ hour storage at a commercial scale. Initial technologies that were identified to meet these criteria include Compressed Gas Energy Storage (CGES), and TES. CGES stores electricity by raising the pressure of a compressible gas inside a control volume and converting the stored energy to electricity via expansion-generation. CGES is a generalization of CAES that covers any working gas (not just air). A successful CGES demo will help to circumvent many challenges faced by CAES (long development times due to site prospecting, high cost of compression and storage, heat recovery management, etc.) by: 1) utilizing existing infrastructure (compressors, pipelines, underground storage or pressure vessels) used in the transportation and storage of industrial gases for LDES charging and storage; 2) deploying over sites already-developed for industrial applications with minor additional work; 3) leveraging the price structure of commercial industrial gas to cover the costs of electricity used during charging. A previous DOE-sponsored conceptual study (DE-FE-0032018) estimated the levelized cost of energy of a 1.1 MW / 17 MWh CGES system at $0.08/kWh, with a commercial 10x scale system cost estimated at <$0.04/kWh (Giardinella, 2022). The pilot-sized system was estimated to avoid up to 2693 tons of CO2/year.

25 ENERGY STORAGE↗
DOE OSTI2024

New Advances in Optical Stochastic Cooling

Recently, Optical Stochastic Cooling (OSC) became the first demonstrated method for ultra-high-bandwidth stochastic cooling. The initial experiments at Fermilab’s IOTA ring explored the essential physics of the method and demonstrated cooling, heating and manipulation of beams and single particles. Having been validated in practice, with continued development, OSC carries the potential for dramatic advances in the state-of-the-art performance and flexibility for beam cooling and control. The ongoing program at Fermilab is now focused on the development of an OSC system that includes high-gain optical amplification, which promises a two-order-of-magnitude increase in the strength of the OSC force. In this talk, we briefly review the results of the initial experimental campaign, describe the status of the conceptual and hardware designs for the amplified OSC system, report initial experimental results of our high-gain amplifier development, and explore near-term operational plans and use cases.

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

Radiological Impact of 2023 Operations at the Savannah River Site

This report presents the environmental dose assessment methods and the estimated potential doses to the public from 2023 Savannah River Site (SRS) air and liquid radioactive releases. Also documented are potential doses from special-case exposure scenarios, such as the consumption of wildlife or goat milk. Dose to the Offsite Representative Person The 2023 dose to the offsite representative person from SRS liquid releases was 0.14 mrem and from SRS air releases it was 0.016 mrem. To show compliance with the U. S. Department of Energy (DOE) all pathway dose standard of 100 mrem/yr, SRS conservatively adds these two doses for a total representative person dose of 0.16 mrem which is 0.16% of the DOE standard. Sportsman Doses Onsite Hunter: SRS conducts annual hunts to control onsite deer and feral hog populations. The estimated dose from consuming harvested deer or hog meat is determined for every onsite hunter. During 2023, the maximum potential dose an onsite hunter received was 9.42 mrem, or 9.42% of DOE’s 100 mrem/yr all pathway dose standard. Creek Mouth Fisherman: SRS estimated the maximum potential dose from fish consumption at 0.17 mrem from bass collected at the mouth of Lower Three Runs. This dose is 0.17% of the DOE standard. SRS bases this hypothetical dose on the low probability scenario that, during 2023, a fisherman consumed 24 kg (53 lbs) of bass caught exclusively from the mouth of Lower Three Runs. Release of Material Containing Residual Radioactivity SRS did not release any real property (land or buildings) in 2023. SRS unconditionally released a total of 13,324 items of personal property (such as tools) from radiological areas in 2023. Most of these items did not leave the Site. However, all of these items required no additional radiological controls post-survey as they met DOE Order 458.1 release criteria. Radiation Dose to Aquatic and Terrestrial Biota SRS conducts screening evaluations of plant and animal doses for aquatic and terrestrial ecosystems. For 2023, all SRS aquatic system locations passed the initial (Level 1) screenings and no further assessments were required at those locations. For the land-based systems evaluation, SRS performed initial screenings using concentration data from the five onsite radiological soil sampling locations. Typically, SRS collects and analyzes only one soil sample per year from each location. For 2023, all land-based locations passed their initial (Level 1) pathway screenings.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

PV Lifetime Project (2024 NREL Annual Report)

DOE’s PV Lifetime project was initiated in 2016 with the goal of accurately characterizing the early-life evolution of photovoltaic (PV) field performance. Different PV cell and module technologies result in different initial degradation rates due to effects like light-induced degradation (LID) and light & elevated temperature-induced degradation (LeTID). To accurately characterize the initial field degradation of maximum power (Pmp) requires the use of high-accuracy indoor IV curve measurements at standard test conditions. Therefore, PV modules involved in this study are removed from the field once or twice per year and brought indoors for measurement under constant temperature and irradiance conditions.

14 SOLAR ENERGY↗
DOE OSTI2024

Towards a NEAMS-based high-fidelity model of the MARVEL reactor

This report outlines the progress of Idaho National Laboratory in developing a high-fidelity and high-resolution model of the Microreactor Applications Research Validation and Evaluation reactor. The model was developed under the Nuclear Energy Advanced Modeling and Simulation microreactor application driver at Idaho National Laboratory. The overarching objective of this activity is the development of a high-fidelity multiphysics MARVEL model using NEAMS tools, and to verify and validate NEAMS tools against MARVEL reference simulation and experimental data, respectively. This is a unique opportunity to conduct multiphysics analysis on a soon-to-be-deployed microreactor. This multiphysics model developed under the NEAMS-funded INL microreactor application driver leverages three single-physics models coupled via the MOOSE’s MultiApp and Transfer systems. The latter systems enable in-memory data transfer between MOOSE-based and MOOSE-wrapped applications. The first single-physics model, that functions as main application, leverages Griffin to model the neutron transport in the core through the discontinuous finite element (DFEM) discrete ordinates solver (SN). Several optimization flags that were developed by the Griffin developer team were beta-tested to enhance the solver’s performance. These include the combined use of using_average_xs and update_averaged_xs_on that enable to avoid expensive on-the-fly cross sections evaluations at each linear iterations in favor of evaluations of the macroscopic cross sections at each Picard iteration. The second single-physics model uses BISON to handle solid heat transfer and asymptotic hydrogen redistribution analysis in the fuel. While the model returns consistent results for the temperature and hydrogen distribution in the fuel, a mismatch was noticed in the calculated temperature in the reflector due to the value of the gap conductance used in our model. Ongoing investigations are being performed to assess the origin of this discrepancy. Finally, the System Analysis Module (SAM) was used to model the flow of the sodium-potassium eutectic in the primary loop. A first verification was also performed showing good agreement in terms of mass flow rate and inlet temperature. All mesh files were generated using the MOOSE Reactor module, removing the need for external meshing tools. Notably, this workscope represents one of the initial applications of the MOOSE Reactor module for modeling highly irregular geometries. The use of the reactor module significantly streamlined the mesh generation process. The full multiphysics mode, that combines all the single physics models, was leveraged to conduct initial steady-state multiphysics simulations to compute power, and temperature distribution in the reactor. Initial testing was performed for transient simulations as well. In this case, the new checkpoint restart capability for eigenvalue calculations was tested showing the capability for streamlined restart of transient calculations. Future work will focus on improving the fidelity of the model by performing comprehensive code-to-code comparisons. For instance, the full-core Griffin neutronics model will be benchmarked against MCNP reference results, that were provided by the MARVEL design team. Additionally, the SAM T/H model will be verified against reference RELAP-5 results for selected accident scenarios. Besides code-to-code verification exercises, the model fidelity will be improved by replacing the single-channel SAM model with a more complex SAM-Pronghorn coupled model, in which the sub-channel capability is deployed to obtain radial temperature resolution in the coolant. This model will be developed in synergy with the NEAMS thermal hydraulics team.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

Western States Building Energy & Controls Apprenticeship (BECA) Program

How does this project help to understand the challenges of workforce development in the commercial building energy management industry? The purpose of this project was to create a replicable, scalable, and portable apprenticeship program for building energy management and controls. This paper will demonstrate how local processes can be more adaptable and inclusive than federal processes in achieving workforce development goals. Our work provides insights into the technical effectiveness of the program, enabling others to achieve greater success in their workforce development initiatives. The project required more time and financial resources than initially anticipated and spent a year in a no-cost extension working to accomplish the Statement of Project Objectives. The original goal was to create an Industry Related Apprenticeship Program (IRAP). The development of this apprenticeship presented challenges due to the lack of existing programs for reference and the absence of relevant industry classification codes by the Department of Labor (DOL). Notably, the role of a commercial building energy analyst is not recognized by the DOL. The SIC (industry codes) do not have a good description of this job. There are many that may fall into related categories, but none are the actual duties of an energy analyst. Discussions with the DOL indicated that substantial groundwork was necessary before a national apprenticeship program could be implemented, causing delays in the program’s commencement. As a result, students experienced longer wait times before starting their apprenticeship component. The apprenticeship program officially launched on September 14, 2021. The success of the State of Oregon’s apprenticeship program, the first of its kind in the state, underscored the flexibility and effectiveness of local initiatives compared to federal efforts. The COVID-19 pandemic also significantly impacted the project’s success. Beginning in March 2020, the pandemic led to widespread closures of schools and colleges by fall 2020. By September 2021, when the apprenticeship option became available, enrollment in colleges and universities nationwide had decreased, affecting student participation in the program. Moreover, as employers transitioned their employees to remote work, there was limited interaction with external personnel, influencing the willingness of training agents (employers) to integrate additional workers into their teams. This paper addresses several challenges encountered during the project, with the hope that future workforce development efforts will benefit from these experiences. We Final Technical Report 4 | Page encourage others to engage with state and federal agencies to enhance and update pathways for workforce development and apprenticeship programs.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2024

Grid-Ready Energy Analytics Training with Data (“GREAT with Data”)

GridEd is a collaborative educational initiative consisting of the Electric Power Research Institute (EPRI), 5 Partner Universities (Stony Brook University, The University of Texas at Austin, University of California – Riverside, Virginia Tech, Washington State University), and participating industry sponsors. This educational initiative focuses on developing and training the next generation of power engineers so they can help shape the electric grid of the future by anticipating and fulfilling the needs of changing electric industry requirements. GridEd is leveraging electric industry research to educate a future electric grid workforce by empowering new and continuing education students, not only to become competent and well-informed engineers, but also to participate and influence major technological, social, and policy decisions that address critical global challenges. GridEd’s activities are centered around four core pillars: Enhancement of university power systems engineering curricula; Professional development and training for a diverse electric industry workforce; Stimulating students to join the movement for the next generation of power engineers, and; Improve workforce development efforts in the electric utility industry. Major accomplishments over the course of the project were: Over 50 unique professional short courses were delivered by more than 30 instructors across the GridEd network; Over 3,600 unique learners, many who took multiple courses, received more than 27,000 professional development hours (PDH) and over 1,000 certificates of completion; Approximately 2,900 unique learners undertook a course that was offered LIVE online or in-person; Approximately 700 unique learners undertook a course that was offered as computer-based training (CBT); Over 35 unique university courses were delivered by more than 30 instructors to 1,500 university students across the GridEd network; One-hundred-and-fifty-seven (157) students were funded to completed 43 student projects in topics of power systems and data science, and; Six (6) Historically Black Colleges and Universities (HBCUs) recruited as Affiliate Universities via Utility Partners. The professional training initiative and workforce development activities launched by this project will be sustained through EPRI’s collaborative business model with industry. Stimulating students to join the power engineering workforce of the future and the enhancement of tertiary training may continue to need government support.

14 SOLAR ENERGY↗
DOE OSTI2024

FY24 Progress Report: Disposition of Cracks & Features Observed in the Inner Can Closure Weld Region (ICCWR) of the 3013 Package

The long-term integrity of the 3013 containers is of interest for the safe storage of Pu materials. Although the 3013 standard embodies multiple barrier concept, the integrity of the inner container is considered to be crucial since it protects the Safety Class outer container from its contents. The container is designed to withstand high pressures that could result from the complete radiolysis of the maximum water content permissible by the 3013 standard. Shelf-life studies and destructive examination have not found high gas pressures but have found that corrosive gases are generated. Pitting and stress corrosion cracking (SCC) are considered to be critical corrosion modes for the performance of the inner container and have been observed during destructive examinations. Considerable research has been conducted on the possibility of aqueous electrolytes condensing on the inner container that can promote SCC. These studies indicate the uncertainties surrounding the formation of corrosive environments and the corrosion behavior of container materials. In this initial report, a Bayesian network (BN) model is described that can consider the uncertainties and the causal connections between various factors influencing the corrosion modes of the inner container. The BN model is preliminary and provides an initial framework to identify the necessary information. The report also provides initial experimental results on the electrochemical behavior of stainless steels in anticipated condensed environments from gas phase migration of acidic gases. The experimental results are consistent with the corrosion model. Recommendation for further work on the BN model include assembling an expert group to provide input to the BN structure and quantification of the conditional probability matrix, experimental studies to characterize the microstructure of the container, electrochemical studies to identify critical potentials for localized corrosion and SCC, and crack growth rate studies

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2024

Carbon Capture, Transport, And Storage (CTS) Cost Modeling Of The Onshore Gulf Coast

The onshore Gulf of Mexico region presents significant opportunities for CO2 capture, transport, and storage due to its numerous CO2 sources, such as power plants, refineries, and its substantial CO2 storage potential. However, operators face critical decisions in designing an efficient and cost-effective CO2 pipeline network. This study examines the economic implications of two primary strategies: constructing a trunkline with excess initial capacity versus developing dedicated pipelines incrementally as new CO2 sources come online. Building a trunkline first offers the advantage of future-proofing the network, allowing for the accommodation of increased CO2 volumes from various sources over time. However, this approach incurs higher upfront costs and risks underutilizing the transport capacity in the initial stages, potentially resulting in economic inefficiencies. Conversely, constructing dedicated pipelines for each new CO2 source as it becomes operational may avoid the initial overcapacity issue but fails to capitalize on the economies of scale. This could lead to higher overall costs due to the duplication of infrastructure and increased complexity in network management. This research employs a comprehensive cost-benefit analysis, integrating factors such as capital expenditure, operational costs, projected CO2 volumes, and potential economies of scale. Through this analysis, we aim to provide operators with insights into the most economically viable strategy for CO2 pipeline network design in the region. The findings underscore the importance of strategic planning and highlight the trade-offs between immediate capacity utilization and long-term cost savings, ultimately guiding stakeholders towards informed decision-making in the development of CO2 transport infrastructure. Presented at the 41st USAEE/IAEE North American Conference, 3-6 November 2024, Baton Rouge, LA, United States.

Shih, Chung Yan↗