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All sourcesNASA NTRSDOE OSTI
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 OSTI2024

VZr_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 vanadium-zirconium (V-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 V 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.

36 MATERIALS SCIENCE↗
NASA NTRS1996

Bubble Dynamics on a Heated Surface

In this work, we study the combined thermocapillary and natural convective flow generated by a bubble on a heated solid surface. The interaction between gas and vapor bubbles with the surrounding fluid is of interest for both space and ground-based processing. On earth, the volumetric forces are dominant, especially, in apparatuses with large volume to surface ratio. But in the reduced gravity environment of orbiting spacecraft, surface forces become more important and the effects of Marangoni convection are easily unmasked. In order to delineate the roles of the various interacting phenomena, a combined numerical-experimental approach is adopted. The temperature field is visualized using Mach-Zehnder interferometry and the flow field is observed by a laser sheet flow visualization technique. A finite element numerical model is developed which solves the two-dimensional momentum and energy equations and includes the effects of bubble surface deformation. Steady state temperature and velocity fields predicted by the finite element model are in excellent qualitative agreement with the experimental results. A parametric study of the interaction between Marangoni and natural convective flows including conditions pertinent to microgravity space experiments is presented. Numerical simulations clearly indicate that there is a considerable difference between 1-g and low-g temperature and flow fields induced by the bubble.

Kassemi, Mohammad↗
NASA NTRS1985

Wave-mean flow interaction in the NCAR stratospheric general circulation model

A version of the NCAR General Circulation Model has been developed which extends from the surface into the mesosphere. The model was forced by climatological January sea surface temperatures and insolation and gives a fairly reasonable simulation of the troposphere and stratosphere. The transformed Eulerian formation is used to examine the interaction of the eddies with the mean flow in the winter hemisphere. The essence of the transformed Eulerian formation is an attempt to distinguish between the mean meridional circulation driven by diabatic heating and that driven by eddies. The net effect of eddies can then be determined, and is given by the Eliassen-Palm (EP) flux divergence. In practice, this method works reasonably well but is far from perfect. For instance, in the absence of eddy forcing, the winter stratosphere would go to radiative equilibrium and there would be no diabatic heating to drive a mean meridional circulation.

Boville, B. A.↗
DOE OSTI2023

Self-consistent calculations of the electric charge, ion drag force, and the drift velocity of spherical grains using Langevin dynamics and comparisons against canonical experiments

We present trajectory simulation-based modeling to capture the interactions between ions and charged grains in dusty or complex plasmas. Our study is motivated by the need for a self-consistent and experimentally validated approach for accurately calculating the ion drag force and grain charge that determine grain collective behavior in plasmas. We implement Langevin dynamics in a computationally efficient predictor–corrector approach to capture multiscale ion and grain dynamics. Predictions of grain velocity, grain charge, and ion drag force are compared with prior measurements to assess our approach. The comparisons reveal excellent agreement to within ±20% between predicted and measured grain velocities [Yaroshenko et al., Phys. Plasmas 12, 093503 (2005) and Khrapak et al., Europhys. Lett. 97, 35001 (2012)] for 0.64, 1.25 μm grains at ∼20−500 Pa. Comparisons with the measured grain charge [Khrapak et al., Phys. Rev. E 72, 016406 (2005)] under similar conditions reveal agreement to within ∼20% as well. Measurements of the ion drag force [Hirt et al., Phys. Plasmas 11, 5690 (2004); IEEE Trans. Plasma Sci. 32, 582 (2004)] are used to assess the viability of the presented approach to calculate the ion drag force experienced by grains exposed to ion beams of well-defined energy. Excellent agreement between calculations and measurements is obtained for beam energies >10 eV, and the overprediction below 10 eV is attributed to the neglect of charge exchange collisions in our modeling. Along with critical assessments of our approach, suggestions for future experimental design to probe charging of and momentum transfer onto grains that capture the effect of space charge concentration and external fields are outlined.

Physics↗
NASA NTRS1992

A walking prescription for statically-stable walkers based on walker/terrain interaction

The walker/terrain interaction phenomena for the control of a statically stable walking machine are described. The algorithms, measures, and knowledge of walker/terrain interaction phenomena are then combined to form a prescription for how to walk on general terrain. This prescription consists of two parts: nominal control and reactive control. The function of nominal control is the evaluation and execution of planned motions, based on predicted foot force redistributions, to achieve reliable locomotion. The function of reactive control is the monitoring of walker/terrain interaction in real-time to detect anomalous conditions and then respond with the appropriate reflexive actions. Simulations and experiments have been used to test and verify various aspects of the walking prescription.

Nagy, Peter V.↗
DOE OSTI2020

Enthalpy and entropy of oxygen electroadsorption on RuO 2 (110) in alkaline media

We report the temperature influence of the OHad and Oad electroadsorption on RuO 2 (110) films grown on TiO 2 (110) crystals in alkaline media. From the temperature effect, we evaluate the enthalpy and entropy of the OH ad and O ad electroadsorption, including the adsorbate–adsorbate interactions that we analyze using the interaction parameters of the Frumkin-isotherm model. We found that the adsorbates repel each other enthalpically but attract each other entropically. Our result suggests that an entropy analysis is necessary to capture the electroadsorption behavior on RuO 2 since the enthalpy–entropy competition strongly influences the electroadsorption behavior. Our observation of an entropic force is consistent with the view that water may be a mediator for adsorbate–adsorbate interactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
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

Heat transfer enhancement due to cold cap motion from bubbling in a waste glass melter

In this study, a computational fluid dynamics (CFD) model was developed to model the motion of a solid cold cap in a waste glass melter. Forced convection bubblers at the base of the melter release air into the molten glass, which forms large bubbles that travel upwards to the cold cap and augment heat transfer from the glass to the cold cap. The CFD model employs the Navier- Stokes equations to solve for the fluctuating flowfield using a rigid body motion dynamic fluid body interaction module. This allows for movement of the floating body in response to the bubbling forces calculated at each time step. Further, the heat flux delivered to the cold cap by the convective bubbling is studied as a function of the bubbling rate. Results for the moving cold cap are compared with the computed heat flux trends for a stationary cold cap. The heat flux delivered to the cold cap from the glass is 25% higher for the case with the moving cold cap. The heat flux was found to be proportional to v0.6 as opposed to v0.9 (where v is the normalized bubbling rate) for the stationary cold cap.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
NASA NTRS1990

The effects of forcing on a single stream shear layer and its parent boundary layer

Forcing and its effect on fluid flows has become an accepted tool in the study and control of flow systems. It has been used both as a diagnostic tool, to explore the development and interaction of coherent structures, and as a method of controlling the behavior of the flow. A number of forcing methods have been used in order to provide a perturbation to the flow; among these are the use of an oscillating trailing edge, acoustically driven slots, external acoustic forcing, and mechanical piston methods. The effect of a planar mechanical piston forcing on a single stream shear layer is presented; it can be noted that this is one of the lesser studied free shear layers. The single stream shear layer can be characterized by its primary flow velocity scale and the thickness of the separating boundary layer. The velocity scale is constant over the length of the flow field; theta (x) can be used as a width scale to characterize the unforced shear layer. In the case of the forced shear layer the velocity field is a function of phase time and definition of a width measure becomes somewhat problematic.

Haw, Richard C.↗
NASA NTRS1993

A finite-element-based perturbation model for the rotordynamic analysis of shrouded pump impellers: Part 1: Model development and applications

This study concerns the rotor dynamic characteristics of fluid-encompassed rotors, with special emphasis on shrouded pump impellers. The core of the study is a versatile and categorically new finite-element-based perturbation model, which is based on a rigorous flow analysis and what we have generically termed the 'virtually' deformable finite-element approach. The model is first applied to the case of a smooth annular seal for verification purposes. The rotor excitation components, in this sample problem, give rise to a purely cylindrical, purely conical, and a simultaneous cylindrical/conical rotor whirl around the housing centerline. In all cases, the computed results are compared to existing experimental and analytical data involving the same seal geometry and operating conditions. Next, two labyrinth-seal configurations, which share the same tooth-to-tooth chamber geometry but differ in the total number of chambers, were investigated. The results, in this case, are compared to experimental measurements for both seal configurations. The focus is finally shifted to the shrouded-impeller problem, where the stability effects of the leakage flow in the shroud-to-housing secondary passage are investigated. To this end, the computational model is applied to a typical shrouded-impeller pump stage, fabricated and rotor dynamically tested by Sulzer Bros., and the results compared to those of a simplified 'bulk-flow' analysis and Sulzer Bros.' test data. In addition to assessing the computed rotor dynamic coefficients, the shrouded-impeller study also covers a controversial topic, namely that of the leakage-passage inlet swirl, which was previously cited as the origin of highly unconventional (resonance-like) trends of the fluid-exerted forces. In order to validate this claim, a 'microscopic' study of the fluid/shroud interaction mechanism is conducted, with the focus being on the structure of the perturbed flow field associated with the impeller whirl. The conclusions of this study were solidified by the outcome of a numerical-certainty exercise, where the grid dependency of the numerical results is objectively examined. The final phase of the shrouded-impeller investigation involves the validation of a built-in assumption, in all other perturbation models, whereby single-harmonic tangential distributions of all the flow thermophysical properties are imposed. The last phase of the investigation course is aimed at verifying the fine details of the perturbed flow field in light of recent set of detailed LDA measurements in a smooth annular seal. Grid dependency of the fluid-induced forces is also investigated, and specific recommendations are made.

Baskharone, Erian A.↗
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↗
NASA NTRSDate not supplied

Experimental Study of Aero-Propulsive Interactions for Electric Ducted Fan Arrays in Multiple Positions on a Wing

The Adaptable Distributed Electric Propulsion Testbed (ADEPT) Wing was tested in the NASA Langley 12-Foot Low-Speed Tunnel for the SUbsonic Single Aft eNgine (SUSAN) Electrofan 25% scale flight research vehicle, which aims to reduce emissions for commercial transport aircraft with electric propulsion technologies. The purpose of the test was to study the aero-propulsive effects across angle of attack and fan speed variations for several propulsor placements and array sizes, and to investigate how DEP can be leveraged for augmented lift and vehicle control. Six electric ducted fan (EDF) array placements were tested by positioning the fans along the leading and trailing edges on the top and bottom surfaces, as well as centered on the chord line in front of and behind the wing. Each fan placement configuration was tested with an array of one, three, and five EDFs to characterize an aero-propulsive extrapolation effect, and the bare wing was tested separately to provide baseline aerodynamic measurements. The results compare the longitudinal forces and moments for each configuration by analyzing the combined aero-propulsive interaction effects, and offer valuable insight into considerations for fan placement along a wing to enable the benefits of DEP integration.

Rose Weinstein↗
DOE OSTI2023

Uncovering the mechanism of selective stabilization of high-energy diastereoisomers via inclusion

Abstract Supramolecular systems may be used to stabilize otherwise unstable isomers to find alternative synthetic pathways. It has been reported that cucurbit[8]uril can stabilize trans -I and trans -II Cu $$^{{\textrm{II}}}$$ II cyclam, whereas trans -III is the only non-substituted trans Cu $$^{{\textrm{II}}}$$ II cyclam diastereoisomer found outside of the host molecule experimentally. Quantum chemistry methods can provide valuable insight into the intermolecular interactions involved in these inclusion complexes. All five possible trans diastereoisomers of Cu $$^{{\textrm{II}}}$$ II cyclam were studied within the host molecule to calculate the interaction energy and free energy of association for each complex. The relative free energies of the five free cyclams confirm that trans -I and trans -II are the most energetically accessible diastereoisomers from the initial trans -III starting point. Energy decomposition analysis was used to identify the attractive and repulsive interactions between cyclam and cucurbit[8]uril and showed that trans -II encounters repulsive forces almost three times greater than trans -I, which may explain the 7:3 ratio of trans -I to trans -II within cucurbit[8]uril that occurs experimentally. Optimized complex geometries with trans -III, IV, and V show that the cyclams protrude out of cucurbit[8]uril, whereas trans -I and trans -II become more encapsulated and elongate the host, suggesting that the position of the cyclam is extremely important when forming non-covalent interactions. Our results agree with the experimental findings and provide greater insight into why the most stable isolated cyclam diastereoisomer, trans -III, does not form a complex.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1996

Study of the Mutual Interaction Between a Wing Wake and an Encountering Airplane

In an effort to increase airport productivity, several wind-tunnel and flight-test programs are currently underway to determine safe reductions in separation standards between aircraft. These programs are designed to study numerous concepts from the characteristics and detection of wake vortices to the wake-vortex encounter phenomenon. As part of this latter effort, computational tools are being developed and utilized as a means of modeling and verifying wake-vortex hazard encounters. The objective of this study is to assess the ability of PMARC, a low-order potential-flow panel method, to predict the forces and moments imposed on a following business-jet configuration by a vortex interaction. Other issues addressed include the investigation of several wake models and their ability to predict wake shape and trajectory, the validity of the velocity field imposed on the following configuration, modeling techniques and the effect of the high-lift system and the empennage. Comparisons with wind-tunnel data reveal that PMARC predicts the characteristics for the clean wing-body following configuration fairly well. Non-linear effects produced by the addition of the high-lift system and empennage, however, are not so well predicted.

Walden, A. B.↗
NASA NTRS1994

Scale disparity and spectral transfer in anisotropic numerical turbulence

To study the effect of cancellations within long-range interactions on local isotropy at the small scales, we calculate explicitly the degree of cancellation in distant interactions in the simulations of Yeung & Brasseur and Yeung, Brasseur & Wang using the single scale disparity parameter 's' developed by Zhou. In the simulations, initially isotropic simulated turbulence was subjected to coherent anisotropic forcing at the large scales and the smallest scales were found to become anisotropic as a consequence of direct large-small scale couplings. We find that the marginally distant interactions in the simulation do not cancel out under summation and that the development of small-scale anisotropy is indeed a direct consequence of the distant triadic group, as argued by Yeung, et. al. A reduction of anisotropy at later times occurs as a result of the isotropizing influences of more local energy-cascading triadic interactions. Nevertheless, the local-to-nonlocal triadic group persists as an isotropizing influence at later times. We find that, whereas long-range interactions, in general, contribute little to net energy transfer into or out of a high wavenumber shell k, the anisotropic transfer of component energy within the shell increases with increasing scale separations. These results are consistent with results by Zhou, and Brasseur & Wei, and suggest that the anisotropizing influences of long range interactions should persist to higher Reynolds numbers. The residual effect of the forced distant group in this low-Reynolds number simulation is found to be forward cascading, on average.

Zhou, YE↗
DOE OSTI2022

Converged ab initio calculations of heavy nuclei

We propose a novel storage scheme for three-nucleon (3N) interaction matrix elements relevant for the normal-ordered two-body approximation used extensively in ab initio calculations of atomic nuclei. This scheme reduces the required memory by approximately two orders of magnitude, which allows the generation of 3N interaction matrix elements with the standard truncation of E 3max =28, well beyond the previous limit of 18. We demonstrate that this is sufficient to obtain the ground-state energy of 132 Sn converged to within a few MeV with respect to the E 3max truncation. In addition, we study the asymptotic convergence behavior and perform extrapolations to the un-truncated limit. Finally, we investigate the impact of truncations made when evolving free-space 3N interactions with the similarity renormalization group. We find that the contribution of blocks with angular momentum J rel > 9/2 to the ground-state energy is dominated by a basis-truncation artifact, which vanishes in the large-space limit, so these computationally expensive components can be neglected. For the two sets of nuclear interactions employed in this work, the resulting binding energy of 132 Sn agrees with the experimental value within theoretical uncertainties. This work enables converged ab initio calculations of heavy nuclei.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1994

On the effects of tidal interaction on thin accretion disks: An analytic study

We calculate tidal effects on two-dimensional thin accretion disks in binary systems. We apply a perturbation expansion to obtain an analytic solution of the tidally induced waves. We obtain spiral waves that are stronger at the inner parts of the disks, in addition to a local disturbance which scales like the strength of the local tidal force. Our results agree with recent calculations of the linear response of the disk to tidal interaction.

Dgani, R.↗