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

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At least 1,171 records · Page 65
All sourcesNASA NTRSDOE OSTI
NASA NTRS1981

Comparisons of AEROX computer program predictions of lift and induced drag with flight test data

The AEROX aerodynamic computer program which provides accurate predictions of induced drag and trim drag for the full angle of attack range and for Mach numbers from 0.4 to 3.0 is described. This capability is demonstrated comparing flight test data and AEROX predictions for 17 different tactical aircraft. Values of minimum (skin friction, pressure, and zero lift wave) drag coefficients and lift coefficient offset due to camber (when required) were input from the flight test data to produce total lift and drag curves. The comparisons of trimmed lift drag polars show excellent agreement between the AEROX predictions and the in flight measurements.

Axelson, J.↗
NASA NTRS1984

Observations from varying the lift and drag inputs to a noise prediction method for supersonic helical tip speed propellers

Previous comparisons between calculated and measured supersonic helical tip speed propeller noise show them to have different trends of peak blade passing tone versus helical tip Mach number. It was postulated that improvements in this comparison could be made first by including the drag force terms in the prediction and then by reducing the blade lift terms at the tip to allow the drag forces to dominate the noise prediction. Propeller hub to tip lift distributions were varied, but they did not yield sufficient change in the predicted lift noise to improve the comparison. This result indicates that some basic changes in the theory may be needed. In addition, the noise predicted by the drag forces did not exhibit the same curve shape as the measured data. So even if the drag force terms were to dominate, the trends with helical tip Mach number for theory and experiment would still not be the same. The effect of the blade shock wave pressure rise was approxmated by increasing the drag coefficient at the blade tip. Predictions using this shock wdave approximation did have a curve shape similar to the measured data. This result indicates that the shock pressure rise probably controls the noise at supersonic tip speed and that the linear prediction method can give the proper noise trend with Mach number.

Dittmar, J. H.↗
NASA NTRS1986

A test of Lee's quasi-linear theory of ion acceleration by interplanetary traveling shocks

Lee's (1983) quasi-linear theory of ion acceleration is tested using ISEE-3 measurements of the November 12, 1978 quasi-parallel interplanetary shock. His theory accounts with varying degrees of precision for the energetic proton spatial profiles; the dependence of the spectral index of the power law proton velocity distribution upon the shock compression ratio; the power law dependence of the upstream proton scalelength upon energy; the absolute magnitude of the upstream proton scale length; the behavior of the energetic proton anisotropy upstream and downstream of the shock; the behavior of the alpha-particle proton ratio upstream; the equality of the spatial scale lengths at the shock of the upstream waves and of the protons that resonate with them; and the dependence of the integrated wave energy density upon the proton energy density at the shock. However, the trace magnetic field frequency spectra disagree with his theory in two ways. The part of the spectrum that can resonate with the observed protons via first-order cyclotron resonance is flat, whereas Lee's theory predicts an f exp - 7/4 frequency dependence for the November 12 shock. Higher frequency waves, which could not resonate with the observed upstream protons, increased in amplitude as the shock approached, suggesting that they too were generated by the shock.

Kennel, C. F.↗
NASA NTRS2015

An Empirical Non-TNT Approach to Launch Vehicle Explosion Modeling

In an effort to increase crew survivability from catastrophic explosions of Launch Vehicles (LV), a study was conducted to determine the best method for predicting LV explosion environments in the near field. After reviewing such methods as TNT equivalence, Vapor Cloud Explosion (VCE) theory, and Computational Fluid Dynamics (CFD), it was determined that the best approach for this study was to assemble all available empirical data from full scale launch vehicle explosion tests and accidents. Approximately 25 accidents or full-scale tests were found that had some amount of measured blast wave, thermal, or fragment explosion environment characteristics. Blast wave overpressure was found to be much lower in the near field than predicted by most TNT equivalence methods. Additionally, fragments tended to be larger, fewer, and slower than expected if the driving force was from a high explosive type event. In light of these discoveries, a simple model for cryogenic rocket explosions is presented. Predictions from this model encompass all known applicable full scale launch vehicle explosion data. Finally, a brief description of on-going analysis and testing to further refine the launch vehicle explosion environment is discussed.

Blackwood, James M.↗
DOE OSTI2024

Intruder band mixing in an ab initio description of 12 Be

The spectrum of 12 Be exhibits exotic features, e.g., an intruder ground state and shape coexistence, normally associated with the breakdown of a shell closure. While previous phenomenological treatments indicated the ground state has substantial contributions from intruder configurations, it is only with advances in computational abilities and improved interactions that this intruder mixing is observed in ab initio no-core shell model (NCSM) predictions. In this work, we extract electromagnetic observables and symmetry decompositions from the NCSM wave functions to demonstrate that the low-lying positive parity spectrum can be explained in terms of mixing of rotational bands with very different intrinsic structure coexisting within the low-lying spectrum. These observed bands exhibit an approximate SU(3) symmetry and are qualitatively consistent with Elliott model predictions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1987

The evolution of instabilities in the axisymmetric jet. I - The linear growth of disturbances near the nozzle. II - The flow resulting from the interaction between two waves

The modal distribution of coherent structures evolving near the nozzle of a circular jet was studied experimentally and theoretically, with particular attention given to the effects produced on the instability modes by transverse curvature, flow divergence, inhomogeneous inflow conditions, and the detailed shape of the mean velocity profile. Experiments were performed using a specially constructed air-jet facility; hot-wire anemometers were used in conjunction with Disa Model 55P11 sensors for flow measurements. The linear model used as a transfer function is capable of predicting the spectral distribution of the velocity perturbations in a jet. Consideration was also given to studies of leading nonlinear interactions generated by waves externally superimposed on an axisymmetric jet; theoretical predictions were verified experimentally.

Cohen, J.↗
NASA NTRS2000

Numerical Simulation of Receptivity for a Transition Experiment

The cost of fuel to overcome turbulence induced viscous drag on a commercial airplane constitutes a significant fraction of the operating cost of an airline. Achieving laminar flow and maintaining it over a large portion of the wing can significantly reduce the viscous drag, and hence the cost. Design of such laminar-flow-control wings and their practical operation requires the ability to accurately and reliably predict the transition from laminar to turbulent flow. The transition process begins with the conversion of environmental and surface disturbances into the instability waves of the flow by a process called receptivity. The goal of the current research project has been to improve the prediction of transition through a better understanding of the physics of receptivity. The initial objective of this work was to investigate the specific stability and receptivity characteristics of a particular experimental investigation of boundary layer receptivity at NASA Langley. Some simulation results using direct solutions of the linearized Navier-Stokes equations which modeled this experiment where presented in the 1999 APS DFD meeting. However, based on these initial investigations, it became clear that to cover the vast receptivity parameter space required for a practical transition prediction tool, more efficient methods would be required. Thus, the focus of this research was shifted from modeling this particular experiment to formulating and developing new techniques that could efficiently yet accurately predict receptivity for a wide range of disturbance conditions.

Collis, S. Scott↗
NASA NTRS1996

Effect of Surface Waviness on Transition in Three-Dimensional Boundary-Layer Flow

The effect of a surface wave on transition in three-dimensional boundary-layer flow over an infinite swept wing was studied. The mean flow computed using interacting boundary-layer theory, and transition was predicted using linear stability theory coupled with the empirical eN method. It was found that decreasing the wave height, sweep angle, or freestream unit Reynolds number, and increasing the freestream Mach number or suction level all stabilized the flow and moved transition onset to downstream locations.

Masad, Jamal A.↗
DOE OSTI2023

A simple, validated approach for design of two-dimensional periodic particle patterns via acoustophoresis

Two-dimensional patterning of microparticles enables a wide range of functional materials, including patterned energy storage electrodes, flexible electronics, and sensor arrays. Particle patterning via acoustics offers an attractive path to generate a wide variety of 2D periodic patterns that introduce tailorable hierarchical porosity, useful for controlling surface area, transport distances, and other properties. This method is most effective with micron scale particles and patterns of tens to hundreds of microns. To enable systematic exploration of the broad design space for such patterns, this work develops a model of 2D and 3D assembly of particles at high loadings and validates the obtained patterns against both experiments and more computationally intensive modeling techniques. Using this simple model, connections are mapped between input parameters (like actuation conditions, particle volume fraction, material properties) and output geometrical features (like void size and shape, pattern connectivity, and surface area) so that they can be tailored to given applications. The utility of this simple model is illustrated by predicting and then experimentally demonstrating new hierarchical patterns resulting from multiple waves of different frequencies interacting. These multiscale patterns offer the potential to lift the limits on surface area, diffusion distances, and other features.

42 ENGINEERING↗
DOE OSTI2020

Identifying the Molecular Edge Termination of Exfoliated Hexagonal Boron Nitride Nanosheets with Solid-State NMR Spectroscopy and Plane-Wave DFT Calculations

Hexagonal boron nitride nanosheets (h-BNNS), the isoelectronic analog to graphene, have received interest over the past decade due to their high thermal oxidative resistance, high bandgap, catalytic activity, and low cost. The functional groups that terminate boron and nitrogen zigzag and/or armchair edges directly affect their chemical, physical, and electronic properties. However, an understanding of the molecular edge termination present in h-BNNS is lacking. Here, high-resolution magic-angle spinning (MAS) solid-state NMR (SSNMR) spectroscopy, and plane-wave density-functional theory (DFT) calculations are used to determine the molecular edge termination in exfoliated h-BNNS. 1 H → 11 B cross-polarization MAS (CPMAS) SSNMR spectra of h-BNNS revealed multiple hydroxyl/oxygen coordinated boron edge sites that were not detectable in direct excitation experiments. A dynamic nuclear polarization (DNP)-enhanced 1 H → 15 N CPMAS spectrum of h-BNNS displayed four distinct 15 N resonances while a 2D 1 H{ 14 N} dipolar-HMQC spectrum acquired with fast MAS revealed three distinct 14 N environments. Plane-wave DFT calculations were used to construct model edge structures and predict the corresponding 11 B, 14 N and 15 N SSNMR spectra. Comparison of the experimental and predicted SSNMR spectra confirms that zigzag and armchair edges with both amine and boron hydroxide/oxide termination are present. The detailed characterization of h-BNNS molecular edge termination will prove useful for many material science applications. The techniques outlined here should also be applicable to understand the molecular edge terminations in other 2D materials

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Exploring the Computational Aspects of Propylene Oligomerization Catalysis Using M′ 2 M Type Trimetallic MOF Nodes

Metal-organic frameworks have emerged as promising materials in the field of catalysis. They offer an optimal ground for screening catalysts and tailoring their catalytic properties. Here, in this work, via density functional theory (DFT) calculations, we investigated the catalytic activity of the trimetallic MOF nodes, M' 2 M for propylene oligomerization, by varying the active metal M from Sc to Cu with M' being Fe, aiming to grasp the impact of altering the active atoms on the catalyst's activity. Additionally, we examined how substituting the spectator atom, M', with other transition metals, i.e., from Sc to Cu, affects these energy barriers, keeping Ni as the active metal. We proposed several cases with lower or comparable energy barriers to the experimentally reported Fe 2 Ni trimetallic MOF node. In addition, we found a correlative relationship between spin-density from natural population analysis and energy barriers in the realm of C-C bond formation, whereby an elevation in spin-density is found to be inversely proportional to the magnitude of the energy barriers. Moreover, we calculated the energy barriers for C-C coupling and beta-hydride elimination using multireference NEVPT2 calculations on top of the CASSCF wave function to validate the rate-determining step that is predicted by DFT.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Interplay of hidden orbital order and superconductivity in CeCoIn5

Abstract Visualizing atomic-orbital degrees of freedom is a frontier challenge in scanned microscopy. Some types of orbital order are virtually imperceptible to normal scattering techniques because they do not reduce the overall crystal lattice symmetry. A good example is d xz / d yz (π,π) orbital order in tetragonal lattices. For enhanced detectability, here we consider the quasiparticle scattering interference (QPI) signature of such (π,π) orbital order in both normal and superconducting phases. The theory reveals that sublattice-specific QPI signatures generated by the orbital order should emerge strongly in the superconducting phase. Sublattice-resolved QPI visualization in superconducting CeCoIn 5 then reveals two orthogonal QPI patterns at lattice-substitutional impurity atoms. We analyze the energy dependence of these two orthogonal QPI patterns and find the intensity peaked near E = 0, as predicted when such (π,π) orbital order is intertwined with d -wave superconductivity. Sublattice-resolved superconductive QPI techniques thus represent a new approach for study of hidden orbital order.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Propagation of partially spatially coherent laser beams in instantaneous Kerr media

The propagation of intense, partially spatially coherent laser beams in a medium with instantaneous third-order susceptibility is studied analytically and numerically. For sufficiently high power relative to that required for nonlinear self-focusing, the propagation initially proceeds in two stages. In the first stage, spatial coherence builds up, and in the second stage, the number of speckles reduces. Once the degree of coherence is sufficiently high, whole-beam self-focusing occurs. The beam power is mostly confined within the initial spot radius. Two analytical approaches for describing the evolution of the beam are presented. The method of moments leads to an analytical solution for the rms spot radius that is in excellent agreement with simulations. This method does not require any knowledge of the field statistics beyond the initial conditions and provides no information about the evolution of the individual speckles. The other approach employs a self-similar solution for the second-order coherence function of the field and assumes that the fourth-order coherence function is factorizable and obeys complex circular Gaussian random statistics. The latter method also leads to an analytical expression for the spot radius, but its predictions for the qualitative evolution of the speckles disagree with wave-optics simulations.

lasers↗
DOE OSTI2022

One-dimensional Rashba states with unconventional spin texture in Bi chains

Spin-polarized electrons confined in low-dimensional structures are of high interest for spintronics applications. Here, in this study, we investigate the electronic structure of an ordered array of Bi monomer and dimer chains on the Ag(110) surface. By means of spin-resolved photoemission spectroscopy, we find Rashba-Bychkov split bands crossing the Fermi level with one-dimensional constant energy contours. These bands are up-spin polarized for positive wave vectors and down-spin polarized for negative wave vectors, at variance with the Rashba-Bychkov model that predicts a pair of states with opposite spin in each half of the surface Brillouin zone. Density functional theory shows that spin-selective hybridization with the Ag bulk bands originates this unconventional spin texture.

1-dimensional spin chains↗
DOE OSTI2022

Quasi-deuteron model at low renormalization group resolution

The quasi-deuteron model introduced by Levinger is used to explain cross sections for knocking out high-momentum protons in photoabsorption on nuclei. This is within a framework we characterize as exhibiting high renormalization group (RG) resolution. Assuming a one-body reaction operator, the nuclear wave function must include two-body short-range correlations (SRCs) with deuteronlike quantum numbers. In Phys. Rev. C 104, 034311 (2021), we showed that SRC physics can be naturally accounted for at low RG resolution. We describe the quasi-deuteron model at low RG resolution and determine the Levinger constant, which is proportional to the ratio of nuclear photoabsorption to that for photodisintegration of a deuteron. We extract the Levinger constant based on the ratio of momentum distributions at high relative momentum. We compute momentum distributions evolved under similarity RG (SRG) transformations where the SRC physics is shifted into the operator as a universal two-body term. The short-range nature of this operator motivates using local-density approximations with uncorrelated wave functions in evaluating nuclear matrix elements, which greatly simplifies the analysis. The operator must be consistently matched to the RG scale and scheme of the interaction for a reliable extraction. We apply SRG transformations to different nucleon-nucleon (NN) interactions and use the deuteron wave functions and Weinberg eigenvalues to determine approximate matching scales. We predict the Levinger constant for several NN interactions and a wide range of nuclei comparing to experimental extractions. The predictions at low RG resolution are in good agreement with experiment when starting with a hard NN interaction and the initial operator. Similar agreement is found using soft NN interactions when the additional two-body operator induced by evolution from hard to soft is included.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Estimates for disk and ejecta masses produced in compact binary mergers

There is irresistible observational evidence that binary systems of compact objects with at least one neutron star are progenitors of short gamma-ray bursts, as well as a production site for r -process elements, at least when some matter is ejected by the merger and an accretion disk is formed. Here, the recent observations of gravitational waves in conjunction with electromagnetic counterparts fuel the need for models predicting the outcome of a given merger and the properties of the associated matter outflows as a function of the initial parameters of the binary. In this manuscript, we provide updated fitting formulas that estimate the disk mass for double neutron star binaries and ejecta masses for black hole–neutron star and double neutron star binaries, fitted to the results of numerical simulations. Our proposed fitting formulas improve on existing models by aiming for analytical simplicity, by covering a larger region of parameter space, and by accounting for regions of parameter space not covered by numerical simulations but with physically manifest merger outcomes.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Topology optimization of 3D photonic crystals with complete bandgaps

The design of photonic crystals with complete bandgaps has recently received considerable research focus for numerous reasons. This work leverages well-known nonlinear programming techniques to alleviate the non-smoothness caused by degenerate eigenvalues such that topology optimization problems can be solved with the open-source IPOPT software. A fully-vectorial plane wave expansion technique is used with an iterative eigensolver to efficiently predict dispersion properties of candidate structures. Nonlinear programming is employed to solve the inverse problem of designing three-dimensional periodic structures that exhibit complete two-dimensional (2D) and three-dimensional (3D) photonic bandgaps. Mesh refinement is performed to alleviate the large computational burden of designing and analyzing photonic crystals, and a periodic density filter is implemented to impose a minimum feature size for manufacturability considerations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Controlling Molecular Structure and Spin with Multiconfigurational Quantum Chemistry (Final Technical Report)

For many first-row transition metal complexes, structure-property relationships can be obtained from high-level molecular geometry optimizations and subsequent electronic structure studies. The project funded under this award utilized newly implemented fully internally contracted (FIC) nuclear gradients for extended multi-state (XMS) complete active space second-order multireference perturbation theory (CASPT2) to explore geometry changes in first-row transition metal coordination complexes. At the start of the project, only one full geometry optimization using FIC-CASPT2 analytical gradients had been reported (J. Chem. Theory Comput., 2016, 12 (8), 3781), and many open-questions regarding the performance and achievable accuracy in applying such computations to larger complexes persisted. Key deliverables in the report include the implementation of the numerical Hessian and subsequent vibrational analysis in the BAGEL program package. This includes both full Hessian vibrational analysis (FHVA) and a partial Hessian vibrational analysis (PHVA). The latter of which allows us to reduce the significant cost of computing the vibrational frequencies in a large molecule by focusing on the modes of highest interest. The gradient code also proved useful in the development of an approach to improve the Hubbard-U correction by removing bias in predicting spin-splitting in Fe(II) complexes via plane-wave density functional theory (DFT). Finally, we showed for three families of complexes (spin-crossover (SCO) complexes, metallocorroles complexes, and those with metal-metal bonds) that CASPT2 can result in good molecular geometries and established best practices in undertaking this work. We are now using this approach in collaborative projects with experimental groups, which would not have been possible at the start of this project. A common theme also arose through this work that static and dynamic correlation must be recovered in a balanced way to yield quantitative results. By systematically varying how both effects were included, we were able to make key chemical insights. This work supported the training of two postdoctoral scholars, one graduate student, and one undergraduate student in applying high-level wavefunction based methods to challenging systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗