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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

E-Beam Irradiation Beamline at Jefferson Lab for Wastewater Treatment

Electron beam (e-beam) irradiation is an advanced method for removing the emerging organic contaminants in wastewater, such as 1,4-dioxane, and per- and polyfluoroalkyl sub?stances (PFAS), which have the potential to be regulated in the near future but are difficult to degrade by conventional treatment methods. This dissertation was based on a collabo?rating study between Jefferson Lab (Jlab) and Hampton Roads Sanitation District (HRSD) to evaluate the impacts of e-beam irradiation on the degradation of 1,4-dioxane and PFAS. It presents the detailed design of an e-beam irradiation beamline, the beamline simulation using general particle tracer (GPT), the installation, and the successful commissioning. The beamline is an extended section to the Upgraded Injector Test Facility (UITF) at Jlab, which is a continuous wave (CW), superconducting radio frequency (SRF) linear accelerator with an energy up to 10 MeV. To let the sample volume receive a significant and uniform dose distribution, the sample target was designed by investigating the dose distribution simulated with a Monte-Carlo code, FLUKA. The optimized beam energy was 8 MeV and the beam current for irradiation was ? 100 nA. With the use of a solenoid and a raster, the electron beam was expanded to the optimized size, 1? ? 15 mm, at the sample target. This dis?sertation also presents the irradiation experiments for 64 1,4-dioxane samples and 48 PFAS samples in different water matrices, including real wastewater, which were prepared and an?alyzed by HRSD. The absorbed doses of samples were obtained by designing a new method that combines the FLUKA simulation and dose mapping experiments. The irradiation re?sults showed that around 95% of 1,4-dioxane was removed at a low dose of ? 2 kGy, and PFAS was possibly removed at a lower dose compared to similar research. This work is a first implementation of SRF technology for wastewater irradiation. It pro?vides a valuable new research platform for wastewater remediation. This will be in support of future industrial applications of advanced SRF technologies and better understanding of the effect of e-beam irradiation on wastewater or water treatment.

Li, Xi↗
DOE OSTI2025

Probabilistic Deliverability Assessment of Distributed Energy Resources via Scenario-Based AC Optimal Power Flow

As electric grids decarbonize and distributed energy resources (DERs) become increasingly prevalent, interconnection assessments must evolve to reflect operational variability and control flexibility. This paper highlights key modeling limitations observed in practice and reviews approaches for modeling uncertainty. It then introduces a Probabilistic Deliverability Assessment (PDA) framework designed to complement and extend existing procedures. The framework integrates scenario-based AC optimal power flow (AC OPF), corrective dispatch, and optional multi-temporal constraints. Together, these form a structured methodology for quantifying DER utilization, deliverability, and reliability under uncertainty in load, generation, and topology. Outputs include interpretable metrics with confidence intervals that inform siting decisions and evaluate compliance with reliability thresholds across sampled operating conditions. A case study on Puerto Rico’s publicly available bulk power system model demonstrates the framework’s application using minimal input data, consistent with current interconnection practice. Across staged fossil generation retirements, the PDA identifies high-value DER sites and regions requiring additional reactive power support. Results are presented through mean dispatch signals, reliability metrics, and geospatial visualizations, demonstrating how the framework provides transparent, data-driven siting recommendations. The framework’s modular design supports incremental adoption within existing workflows, encouraging broader use of AC OPF in interconnection and planning contexts.

14 SOLAR ENERGY↗
NASA NTRS1986

Nearly-grazing optimal trajectories for aeroassisted orbital transfer

In the present treatment of optimal control problems arising in the study of coplanar aeroassisted orbital transfer, the hybrid combination of propulsive parameters in space and aerodynamic maneuvers employing lift modulation in the sensible atmosphere indicates that the optimal energy-viewpoint solution is the grazing trajectory; this trajectory is characterized by favorable values of the peak heating rate and the peak dynamic pressure. Numerical solutions are obtained by means of the sequential gradient restoration algorithm for optimal control problems. It is found that nearly-grazing trajectories yielding the least-square value of the path inclination have desirable characteristics from the standpoints of energy, heating rate, and dynamic pressure.

Miele, A.↗
DOE OSTI2024

Advancing Building Energy Modeling with Large Language Models: Exploration and Case Studies

The rapid progression in artificial intelligence has facilitated the emergence of large language models like ChatGPT, offering potential applications extending into specialized engineering modeling, especially physics-based building energy modeling. This paper investigates the innovative integration of large language models with building energy modeling software, focusing specifically on the fusion of ChatGPT with EnergyPlus. A literature review is first conducted to reveal a growing trend of incorporating large language models in engineering modeling, albeit limited research on their application in building energy modeling. We underscore the potential of large language models in addressing building energy modeling challenges and outline potential applications including simulation input generation, simulation output analysis and visualization, conducting error analysis, co-simulation, simulation knowledge extraction and training, and simulation optimization. Three case studies reveal the transformative potential of large language models in automating and optimizing building energy modeling tasks, underscoring the pivotal role of artificial intelligence in advancing sustainable building practices and energy efficiency. The case studies demonstrate that selecting the right large language model techniques is essential to enhance performance and reduce engineering efforts. The findings advocate a multidisciplinary approach in future artificial intelligence research, with implications extending beyond building energy modeling to other specialized engineering modeling.

building energy modeling↗
NASA NTRS1989

Development of a high power microwave thruster, with a magnetic nozzle, for space applications

This paper describes the current development of a high-power microwave electrothermal thruster (MET) concept at the NASA Lewis Research Center. Such a thruster would be employed in space for applications such as orbit raining, orbit maneuvering, station change, and possibly trans-lunar or trans-planetary propulsion of spacecraft. The MET concept employs low frequency continuous wave (CW) microwave power to create and continuously pump energy into a flowing propellant gas at relative high pressure via a plasma discharge. The propellant is heated to very high bulk temperatures while passing through the plasma discharge region and then is expanded through a throat-nozzle assembly to produce thrust, as in a conventional rocket engine. Apparatus, which is described, is being assembled at NASA Lewis to test the MET concept to CW power levels of 30 kW at a frequency of 915 MHz. The microwave energy is applied in a resonant cavity applicator and is absorbed by a plasma discharge in the flowing propellant. The ignited plasma acts as a lossy load, and with optimal tuning, energy absorption efficiencies over 95 percent (based on the applied microwave power) are expected. Nitrogen, helium, and hydrogen will be tested as propellants in the MET, at discharge chamber pressures to 10 atm.

Power, John L.↗
DOE OSTI2022

Optimization control technology for building energy conservation

A simulation processor generates and stores a simulation model based on conditions associated with a physical structure, such as a building. A neural network processor implements a neural network, having an input layer coupled to receive sensor data from the structure and having an output layer coupled to supply control signals to the at least one electrically operable environmental control device. The neural network is trained using the simulation model. A particle swarm optimization processor programmed to receive the simulation results and perform particle swarm optimization, ascertains optimal parameters for controlling the at least one electrically operable environmental control device and supplies these optimal parameters to the neural network processor. The neural network processor uses the optimal parameters supplied by the particle swarm optimization processor to further train the neural network.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2023

NbTa_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-tantalum (Nb-Ta). 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. For Ta, p semi-core states as valence were chosen. 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 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 ternary alloys is AXBYCZ, where A, B, and C refer to the constituents, and X, Y, and Z 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. Subdirectories with name case-N, where N ranges between 1 and 10 (extremes included) contain all the files listed above except 'vaspout.h5'. Subdirectories with name case-N, where N ranges between 41 and 60 (extremes included), contain a duplicate copy of the files listed above except for KPOINTS. The names of the duplicate files end with -bis, and correspond to a second VASP calculation that has converged to a different optimized geometry. 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. and Hafner, J. Ab initio molecular dynamics for liquid metals. Phys. review B 47, 558 (1993). (2) Kresse, G. and 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. and 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. and 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. and Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. review b 59, 1758 (1999)

36 MATERIALS SCIENCE↗
DOE OSTI2023

TaV_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-vanadium (Tanu-V). 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. 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 element V. For Ta, p semi-core states as valence were chosen. 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. Subdirectories with name case-N, where N ranges between 1 and 10 (extremes included) contain all the files listed above except 'vaspout.h5'. Subdirectories with name case-N, where N ranges between 41 and 60 (extremes included), contain a duplicate copy of the files listed above except for KPOINTS. The names of the duplicate files end with -bis, and correspond to a second VASP calculation that has converged to a different optimized geometry. 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. and Hafner, J. Ab initio molecular dynamics for liquid metals. Phys. review B 47, 558 (1993). (2) Kresse, G. and 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. and Furthmuller, 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. and Furthmuller, 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. and Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. review b 59, 1758 (1999)

36 MATERIALS SCIENCE↗
DOE OSTI2023

NbV_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-vanadium (Nb-V). 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 V. 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. Subdirectories with name case-N, where N ranges between 1 and 10 (extremes included) contain all the files listed above except 'vaspout.h5'. Subdirectories with name case-N, where N ranges between 41 and 60 (extremes included), contain a duplicate copy of the files listed above except for KPOINTS. The names of the duplicate files end with -bis, and correspond to a second VASP calculation that has converged to a different optimized geometry. 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. and Hafner, J. Ab initio molecular dynamics for liquid metals. Phys. review B 47, 558 (1993). (2) Kresse, G. and 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. and 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. and 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. and Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. review b 59, 1758 (1999)

36 MATERIALS SCIENCE↗
DOE OSTI2022

A process optimization framework for laser direct energy deposition: Densification, microstructure, and mechanical properties of an Fe-Cr alloy

Laser Direct Energy Deposition (DED) is a metal additive manufacturing technique with the ability to fabricate large and complex parts through deposition of metal powders. However, achieving high-density parts and targeted build heights using DED can be challenging due to the large number of highly sensitive process variables. This work proposes a robust fabrication parameter optimization framework to generate process maps for primary parameters in DED, including laser power, scan speed, mass flow rate, hatch spacing, and layer height. Simple single-track experiments were utilized to map out the parameter space, and a combination of geometric criteria for hatch spacing and layer height were proposed to determine parameter sets that achieve both targeted build heights and mitigate porosity formation. Using this framework, specimens with >99 % density and consistent mechanical properties were successfully fabricated over a wide range of process parameters for an Fe-9wt.%Cr (Fe9Cr) alloy, a surrogate for radiation damage-resistant reduced activation ferritic/martensitic (RAFM) steels. Processing these materials using DED is of particular interest in the development of plasma facing components for nuclear fusion applications. The microstructure and mechanical properties of as-printed Fe9Cr were characterized using optical and electron microscopy, X-ray diffraction, and uniaxial tensile tests. As-printed Fe9Cr displayed ~25 % elongation and ultimate tensile strengths of up to 475 MPa which is comparable to similar wrought alloys. Finally, the proposed framework will allow for accelerated DED parameter optimization for novel alloy systems, as well as open the possibility for local microstructure control while simultaneously mitigating defect formation.

42 ENGINEERING↗
DOE OSTI2022

Dynamic land use implications of rapidly expanding and evolving wind power deployment

Abstract The expansion of wind power poses distinct and varied geographic challenges to a sustainable energy transition. However, current knowledge of its land use impacts and synergies is limited by reliance on static characterizations that overlook the role of turbine technology and plant design in mediating interactions with the environment. Here, we investigate how wind technology development and innovation have shaped landscape interactions with social and ecological systems within the United States and contribute to evolving land area requirements. This work assesses trends in key land use facets of wind power using a holistic set of metrics to establish an evidence base that researchers, technology designers, land use managers, and policymakers can use in envisioning how future wind-intensive energy systems may be jointly optimized for clean energy, social, and environmental objectives. Since 2000, we find dynamic land occupancy patterns and regional trends that are driven by advancing technology and geographic factors. Though most historical U.S. wind deployment has been confined to the temperate grassland biome in the nation’s interior, regional expansion has implicated diverse land use and cover types. A large percentage of the typical wind plant footprint (∼96% to > 99%) is not directly impacted by permanent physical infrastructure, allowing for multiple uses in the spaces between turbines. Surprisingly, turbines are commonly close to built structures. Moreover, rangeland and cropland have supported 93.4% of deployment, highlighting potential synergies with agricultural lands. Despite broadly decreasing capacity densities, offsetting technology improvements have stabilized power densities. Land use intensity, defined as the ratio of direct land usage to lifetime power generation of wind facilities, has also trended downwards. Although continued deployment on disturbed lands, and in close proximity to existing wind facilities and other infrastructure, could minimize the extent of impacts, ambitious decarbonization trajectories may predispose particular biomes to cumulative effects and risks from regional wind power saturation. Increased land-use and sustainability feedback in technology and plant design will be critical to sustainable management of wind power.

17 WIND ENERGY↗
DOE OSTI2025

Ocean Wave Energy Harvester with Oak Ridge Converter

Oceans can provide great potential for the American energy dominance. There is significant potential to utilize marine energy resources. In the United States, the total amount of marine energy available is equivalent to about 57% of the country's total power generation in 2019. Even if a fraction of this technical potential is harnessed, marine energy technologies could play a crucial role in fulfilling the nation's energy requirements. Marine energy resources are spread out geographically, and because more than 50% of the United States' population resides within 50 miles of the coastline, they are well-positioned to power local communities. These resources are also very dependable, making them a viable option for contributing to a consistent, trustworthy energy grid. Due to their predictable daily and seasonal patterns, marine energy resources can be integrated into our energy generation portfolio. On the other hand, ocean environment presents many challenges for cost-effective renewable energy conversion, including optimal control of ocean wave energy. This report presents a novel cost-effective energy conversion technique for ocean wave energy harvesters. The proposed system is simulated by using the Oak Ridge Converter to directly interface ocean wave energy source with the utility grid. The system description and simulation results are presented in detail. The results show that the proposed system is a cost effective and promising technology to reduce the infrastructure cost for ocean wave energy harvesters.

Sutton, Elizabeth [ORNL] (ORCID:0009000078885935)↗
DOE OSTI2022

Atomically Precise Manufacturing for 2D-Designed Materials

The primary purpose of this program was to develop atomically precise fabrication techniques for semiconductor systems that places dopant atoms in a single buried (100) atomic plane in silicon with near atomic precision to create unprecedented structures that can be used for a wide variety of quantum experiments, devices, and potentially designer quantum materials. The potential impacts on reducing industrial energy use are many: 1) optimized and more energy efficient industrial processes via more efficient computational approaches, 2) dramatically improved materials for industrial use including higher critical-temperature superconductors eliminating losses in electrical transmission, 3) the better understanding of quantum chemistry via Analog Quantum Simulation(AQS) in the near term and universal quantum computing in the longer term that will lead to new industrial processes with smaller or zero production of greenhouse gases.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Non-Electricity Based Renewable Fuels: Theory and Computation for Solar Thermochemical Hydrogen

Dominated by photovoltaics and wind, current renewable energy sources generate mostly electricity, but 80% of the global final energy consumption occurs in form of fuels. Therefore, direct solar fuel generation would be a major breakthrough for the energy transition. Solar thermochemical hydrogen (STCH) is one of the very few potential routes towards scalable renewable fuels, but currently suffers from lack of an oxide working material that could optimally perform energy conversion within the thermodynamic boundary conditions. Theory and computation can contribute in two distinct ways, through materials search and discovery, but also by providing detailed mechanistic models for specific systems so to advance our understanding of possible design strategies. To enable high-throughput materials screening, we developed a defect graph neural network (dGNN) machine learning approach,[1] which accelerates the prediction of defect formation energies by replacing the tedious density functional theory (DFT) supercell calculations for all possible defect sites. This approach enables high-throughput database screening of oxides, which was integrated with thermodynamic modeling to extract the reduction entropies as additional selection criterion for STCH. Once potential candidate materials are identified, detailed models can guide materials design by predicting performance characteristics. One challenge is to quantitatively predict thermochemical equilibria at high concentrations when the redox active defects start to interact with each other, thereby impeding the formation of additional defects. Introducing a model for the free energy of defect interaction, parametrized on the basis of DFT data, we simulated the complete STCH redox cycle for (Sr,Ce)MnO3 alloys, achieving near-quantitative agreement with experimental data.[2] The analysis of these simulations reveals how defect interactions diminish the reduction entropy and H2 yield, suggesting to include these interactions in design considerations. Finally, we revisit the popular van't Hoff method for analyzing reduction enthalpies and entropies. This method is not ideal, as it involves a temperature-dependent convolution of gas-phase and solid-state entropies, causing uncertainties in the same order of magnitude as the physical quantities of interest. To avoid this problem, we suggest a simple alternative approach which can be applied to experimental and simulated data alike.

first-principles calculations↗
DOE OSTI2024

Developing an Energy-Conscious Traffic Signal Control System for Optimized Fuel Consumption in Connected Vehicle Environments

The project titled “Developing an Energy-Conscious Traffic Signal Control System for Optimized Fuel Consumption in Connected Vehicle Environments” addresses energy-related challenges associated with adaptive traffic control systems by integrating connected vehicles (CV) and connected infrastructure (CI). The system developed in this project, a CV-based adaptive traffic control system, aims to improve fuel consumption in mixed traffic environments by capitalizing on emerging CV and CI communication technologies, as well as leveraging recent advances in Artificial Intelligence (AI), optimization, and edge computing. The system was tested at the MLK Smart Corridor, an urban testbed managed by the University of Tennessee at Chattanooga (UTC) and the City of Chattanooga. The system was validated through extensive simulations, both Software-in-the-Loop (SILS) and Hardware-in-the-Loop (HILS), and was further implemented and tested in real-world conditions at several intersections along the corridor. The Fuel Consumption Performance Index (FC-PI) and the Ecological Performance Index (Eco-PI) were developed as the key components for evaluating the system’s impact on fuel consumption and emissions. These metrics provided a comprehensive means of understanding the impact of traffic signal control optimization in mixed traffic environments. The report presents an in-depth analysis of the Eco-PI, FC-PI, adaptive traffic control system integration, and the testing and field implementation of the system. The results demonstrate significant reductions in fuel consumption and emissions, showcasing the system’s capability to contribute to more sustainable urban traffic management. The report also documents the challenges encountered and recommendations for scaling and further improving the system.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2022

Case Study: NREL Campus Chilled Water Storage Potential: Benchmark Datasets Development and Applications, Task 4 - Use Case Demonstration

The Benchmark Datasets Development and Applications project is a three-year collaboration between the National Renewable Energy Laboratory (NREL), Oak Ridge National Laboratory, Pacific Northwest National Laboratory, and Lawrence Berkeley National Laboratory. The project seeks to collect and curate high-resolution, well-calibrated time series of building operational and indoor/outdoor environmental data, which are crucial to understanding and optimizing building energy efficiency performance and demand flexibility capabilities as well as benchmarking energy algorithms. Project outcomes include approximately twelve high-fidelity building datasets, enhanced data representation tools, and four case studies to illustrate example applications. The goal of these case studies is to define and execute analyses that demonstrate how one or more datasets collected through this project can address a data gap or challenge historically faced by building stakeholders. This technical paper summarizes the findings of one of these case studies, in which we studied the operational efficiencies of the central cooling system at NREL. We looked at three years of data from the three chillers in the Field Test Laboratory Building (FTLB), from 2019 to 2021, to compare equipment operation and demand throughout the time period. Our analysis indicates that all three chillers are operating at or below the optimal loading conditions for most of the operation time, and thus there was no efficiency drop due to loading of the chillers at full capacity. Our recommendation is that no chiller capacity increase is needed; instead, the central plant could benefit from adopting advanced control logics for optimal sequencing of chillers during part load operations. Analysis of adding chilled water thermal storage to the central plant indicated 34% savings in demand cost and 24.5% savings in total cost (energy consumption and demand charge cost). The payback period is estimated to be 11-22 years with an assumed TES cost of $\$$100-$200 per ton. This case study shows how a selected dataset is used to solve a practical building problem - learning the operational status of its components, analyzing the effectiveness of a proposed new technique, and aiding decision-making for the building operations and maintenance team.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2022

An optimization framework for the network design of advanced district thermal energy systems

In this work, a topology optimization framework for district thermal energy systems is presented. The framework seeks to address the questions, for a given district, "What is the best subset of buildings to connect to a district thermal energy system, and by what network should they be connected, to minimize life cycle cost?" A particle swarm optimization approach is validated to address the selection of the subset of buildings, and a graph theory-based heuristic is validated for selection of the network topology for any candidate subset of buildings. The framework is applied to a prototypical urban district for illustrative purposes. Additionally, modeling of prototypical districts revealed reductions in source energy use intensity for heating and cooling of 21-25% through the use of advanced district energy systems relative to code-compliant, building level systems. The framework identifies solutions with life cycle cost values 14% to 72% lower than that of base case scenarios based on conventional design approaches, depending on the base case scenario selected. Analysis of the search space indicates that topology optimization facilitates reductions in life cycle cost, source energy use intensity, and carbon emissions.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2020

Optimal Orbital Selection for Full Configuration Interaction (OptOrbFCI): Pursuing the Basis Set Limit under a Budget

Full configuration interaction (FCI) solvers are limited to small basis sets due to their expensive computational costs. An optimal orbital selection for FCI (OptOrbFCI) is proposed to boost the power of existing FCI solvers to pursue the basis set limit under a computational budget. The optimization problem coincides with that of the complete active space SCF method (CASSCF), while OptOrbFCI is algorithmically quite different. OptOrbFCI effectively finds an optimal rotation matrix via solving a constrained optimization problem directly to compress the orbitals of large basis sets to one with a manageable size, conducts FCI calculations only on rotated orbital sets, and produces a variational ground-state energy and its wave function. Coupled with coordinate descent full configuration interaction (CDFCI), we demonstrate the efficiency and accuracy of the method on the carbon dimer and nitrogen dimer under basis sets up to cc-pV5Z. We also benchmark the binding curve of the nitrogen dimer under the cc-pVQZ basis set with 28 selected orbitals, which provide consistently lower ground-state energies than the FCI results under the cc-pVDZ basis set. Furthermore, the dissociation energy in this case is found to be of higher accuracy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗