Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Generalized functions”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,729 records · Page 96
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Ab Initio Study of the Polarization, Electronic, Magnetic, and Optical Properties of Perovskite SrMO{sub 3} (M = Fe, Mn) Crystals and Thin Films Containing Magnetic Ions

The magnetic, electronic, and polarization properties of the SrFeO{sub 3} and SrMnO{sub 3} compounds with a perovskite structure are calculated using the density functional theory in the bulk and thin-film states. A ferroelectric instability is found to be absent in the bulk state, and the polar mode is softened in the thin-film state of SrMnO{sub 3} in the presence of tensile stresses in the substrate. As a result, a polar phase with a polarization of 23 μC/cm{sup 2} appears, which agrees with experimental data. The study of the magnetic and electronic properties demonstrates the existence of G-type antiferromagnetic ordering in SrMnO{sub 3} and the appearance of a dielectric gap of about 1.5 eV in its thin film. A ferromagnetic phase with metallic conduction in both the bulk and thin-film states is detected in SrFeO{sub 3}.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Laser-Induced Phase Transition in a Monolayer of Polymer Particles Levitating in a Low-Pressure Gas-Discharge Plasma

We report on the results of analysis of the mean kinetic energy and the pair correlation function of polymer particles in a plasma–dust structure under the action of laser radiation. We have observed experimentally the crystal–liquid phase transition in the monolayer of particles levitating in the near-electrode layer of a capacitive high-frequency discharge. The coupling parameter of the dust system has been estimated. The results of analysis of the modification of the polymer dust particle surface after holding in the plasma are considered. We propose an explanation of the phase transition taking into account the role of the photophoretic force in the motion of macroparticles. The effect of the photophoretic force is associated with the modification of the dust particle surface in the plasma, as a result of which the particles can effectively absorb laser radiation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Ab-initio modeling of electromechanical coupling at Si surfaces

The electromechanical coupling at the silicon (100) and (111) surfaces was studied via density functional theory by calculating the response of the ionization potential and the electron affinity to different types of strain. We find a branched strain response of those two quantities with different coupling coefficients for negative and positive strain values. This can be attributed to the reduced crystal symmetry due to anisotropic strain, which partially lifts the degeneracy of the valence and conduction bands. Only the Si(111) electron affinity exhibits a monotonously linear strain response, as the conduction band valleys remain degenerate under strain. The strain response of the surface dipole is linear and seems to be dominated by volume changes. Our results may help to understand the mechanisms behind electromechanical coupling at an atomic level in greater detail and for different electronic and atomic structures.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

AdS/BCFT from conformal bootstrap: construction of gravity with branes and particles

We initiate a conformal bootstrap program to study AdS 3 /BCFT 2 with heavy excitations. We start by solving the bootstrap equations associated with two-point functions of scalar/non-scalar primaries under the assumption that one-point functions vanish. These correspond to gravity with a brane and a non-spinning/spinning particle where the brane and the particle do not intersect with each other. From the bootstrap equations, we obtain the energy spectrum and the modified black hole threshold. We then carefully analyze the gravity duals and find the results perfectly match the BCFT analysis. In particular, brane self-intersections, which are usually considered to be problematic, are nicely avoided by the black hole formation. Despite the assumption to solve the bootstrap equations, one-point functions of scalar primaries can be non-zero in general. We construct the holographic dual for a non-vanishing one-point function, in which the heavy particle can end on the brane, by holographically computing the Rényi entropy in AdS/BCFT. As a bonus, we find a refined formula for the holographic Rényi entropy, which appears to be crucial to correctly reproduce the boundary entropy term. On the other hand, we explain why one-point functions of non-scalar primaries always vanish from the gravity dual. The non-sensitivity of the solution for the bootstrap equation to the boundary entropy helps us to construct gravity duals with negative tension branes. We also find a holographic dual of boundary primaries.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

Exponential Bound for the Heating Rate of Periodically Driven Spin Systems

For the nuclear spin system of a solid in the presence of an inhomogeneous magnetic field, we have found a rigorous bound for the heating rate of the system under the action of a high-frequency magnetic field, which is applied, for example, to create effective Hamiltonians. We consider the autocorrelation function (ACF) of a spin rotating in a local field whose fluctuations are specified by a Gaussian random process. The correlation function of a random field is taken as the sum of a static inhomogeneous contribution and a time-dependent contribution expressed self-consistently via the spin ACF. The ACF singularities on the imaginary time axis whose coordinates determine the exponents of exponential asymptotics in the high-frequency domain are investigated. The dependences of the coordinates on field inhomogeneity for various approximations have been derived. The wing of the ACF spectrum in the cumulant approximation is shown to serve as a rigorous upper bound for the wing of the ACF spectrum and, consequently, for the heating rate of the system when subjected to variable magnetic fields. We have established that randomly distributed inhomogeneous magnetic fields increase the wings of the ACF spectra and, thus, speed up the system’s heating.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

More on the new large D limit of matrix models

In this paper, we extend the recent analysis of the new large D limit of matrix models to the cases where the action contains arbitrary multi-trace interaction terms as well as to arbitrary correlation functions. We discuss both the cases of complex and Hermitian matrices, with U(N){sup 2}×O(D) and U(N)×O(D) symmetries respectively. In the latter case, the new large D limit is consistent for planar diagrams; at higher genera, it crucially requires the tracelessness condition. For similar reasons, the large N limit of tensor models with reduced symmetries is typically inconsistent already at leading order without the tracelessness condition. We also further discuss some interesting properties of purely bosonic models pointed out recently and explain that the standard argument predicting a non-trivial IR behavior in fermionic models à la SYK does not work for bosonic models. Finally, we explain that the new large D scaling is consistent with linearly realized supersymmetry.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

From Anderson localization on random regular graphs to many-body localization

Highlights: • Anderson transition from ergodicity to localization on random regular graphs (RRG). • Analytical, pool method, and exact-diagonalization study of correlations on RRG. • Many-body localization (MBL) to ergodicity transition: quantum dots and spin chains. • Dynamical eigenstate correlation functions in RRG and MBL problems. • Anderson localization on RRG as a toy model for MBL. The article reviews the physics of Anderson localization on random regular graphs (RRG) and its connections to many-body localization (MBL) in disordered interacting systems. Properties of eigenstate and energy level correlations in delocalized and localized phases, as well at criticality, are discussed. In the many-body part, models with short-range and power-law interactions are considered, as well as the quantum-dot model representing the limit of the “most long-range” interaction. Central themes – which are common to the RRG and MBL problems – include ergodicity of the delocalized phase, localized character of the critical point, strong finite-size effects, and fractal scaling of eigenstate correlations in the localized phase.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Bifurcation of space-charge wave in a plasma waveguide including the wake potential effect

The wake potential effects on the propagation of the space-charge dust ion-acoustic wave are investigated in a cylindrically bounded dusty plasma with the ion flow. The results show that the wake potential would generate the double frequency modes in a cylindrically bounded dusty plasma. It is found that the upper mode of the wave frequency with the root of higher-order is smaller than that with the root of lower-order in intermediate wave number domains. However, the lower mode of the scaled wave frequency with the root of higher-order is found to be greater than that with the root of lower-order. It is found that the influence in the order of the root of the Bessel function on the wave frequency of the space-charge dust-ion-acoustic wave in a cylindrically confined dusty plasma decreases with an increase in the propagation wave number. It is also found that the double frequency modes increase with increasing Mach number due to the ion flow in a cylindrical dusty plasma. In addition, it is found that the upper mode of the group velocity decreases with an increase in the scaled radius of the plasma cylinder. However, it is shown that the lower mode of the scaled group velocity of the space-charge dust ion acoustic wave increases with an increase in the radius of the plasma cylinder. The variation of the space-charge dust-ion-acoustic wave due to the wake potential and geometric effects is also discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Molecular Modes of Attosecond Charge Migration

Here, first-principles calculations are employed to elucidate the modes of attosecond charge migration (CM) in halogenated hydrocarbon chains. We use constrained density functional theory (DFT) to emulate the creation of a localized hole on the halogen and follow the subsequent dynamics via time-dependent DFT. We find low-frequency CM modes (~ 1 eV) that propagate across the molecule and study their dependence on length, bond order, and halogenation. We observe that the CM speed (~ 4Å/ fs) is largely independent of molecule length, but is lower for triple-bonded versus double-bonded molecules. Additionally, as the halogen mass increases, the hole travels in a more particlelike manner as it moves across the molecule. These heuristics will be useful in identifying molecules and optimal CM detection methods for future experiments, especially for halogenated hydrocarbons which are promising targets for ionization-triggered CM.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2010

Propulsion Airframe Aeroacoustic Integration Effects for a Hybrid Wing Body Aircraft Configuration

An extensive experimental investigation was performed to study the propulsion airframe aeroacoustic effects of a high bypass ratio engine for a hybrid wing body aircraft configuration where the engine is installed above the wing. The objective was to provide an understanding of the jet noise shielding effectiveness as a function of engine gas condition and location as well as nozzle configuration. A 4.7% scale nozzle of a bypass ratio seven engine was run at characteristic cycle points under static and forward flight conditions. The effect of the pylon and its orientation on jet noise was also studied as a function of bypass ratio and cycle condition. The addition of a pylon yielded significant spectral changes lowering jet noise by up to 4dB at high polar angles and increasing it by 2 to 3dB at forward angles. In order to assess jet noise shielding, a planform representation of the airframe model, also at 4.7% scale was traversed relative to the jet nozzle from downstream to several diameters upstream of the wing trailing edge. Installations at two fan diameters upstream of the wing trailing edge provided only limited shielding in the forward arc at high frequencies for both the axisymmetric and a conventional round nozzle with pylon. This was consistent with phased array measurements suggesting that the high frequency sources are predominantly located near the nozzle exit and, consequently, are amenable to shielding. The mid to low frequencies sources were observed further downstream and shielding was insignificant. Chevrons were designed and used to impact the distribution of sources with the more aggressive design showing a significant upstream migration of the sources in the mid frequency range. Furthermore, the chevrons reduced the low frequency source levels and the typical high frequency increase due to the application of chevron nozzles was successfully shielded. The pylon was further modified with a technology that injects air through the shelf of the pylon which was effective in reducing low frequency noise and moving jet noise sources closer to the nozzle exit. In general, shielding effectiveness varied as a function of cycle condition with the cutback condition producing higher shielding compared to sideline power. The configuration with a more strongly immersed chevron and a pylon oriented opposite to the microphones produced the largest reduction in jet noise. In addition to the jet noise source, the shielding of a broadband point noise source was documented with up to 20 dB of noise reduction at directivity angles directly under the shielding surface.

Czech, Michael J.↗
DOE OSTI2020

Improvements in the orbitalwise scaling down of Perdew–Zunger self-interaction correction in many-electron regions

The Perdew-Zunger (PZ) method offers a way to remove the self-interaction (SI) error from density functional approximations on an orbital by orbital basis. The PZ method provides significant improvements for the properties such as barrier heights or dissociation energies but results in over-correcting the properties well described by SI-uncorrected semi-local functional. One cure to rectify the over-correcting tendency is to scale down the magnitude of SI-correction of each orbital in the many electron region. We have implemented the orbitalwise scaled down SI-correction (OSIC) scheme of Vydrov et al. [J. Chem. Phys. 124, 094108 (2006)] using the Fermi-L owdin SI-correction method. After validating the OSIC implementation with previously reported OSICLSDA results, we examine its performance with the most successful non-empirical SCAN meta-GGA functional. Using different forms of scaling factors to identify one-electron regions, we assess the performance of OSIC-SCAN for a wide range of properties: total energies, ionization potentials and electron affinities for atoms, atomization energies, dissociation and reaction energies, and reaction barrier heights of molecules. Our results show that OSIC-SCAN provides superior results than the previously reported OSIC-LSDA, -PBE, and -TPSS results. Furthermore, we propose selective scaling of OSIC (SOSIC) to remove its major shortcoming that destroys the -1/r asymptotic behavior of the potentials. The SOSIC method gives the highest occupied orbital eigenvalues practically identical to those in PZSIC and unlike OSIC provides bound atomic anions even with larger powers of scaling factors. Furthermore, SOSIC compared to PZSIC or OSIC provides more balanced description of total energies and barrier heights.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2012

Propulsion Airframe Aeroacoustic Integration Effects for a Hybrid Wing Body Aircraft Configuration

An extensive experimental investigation was performed to study the propulsion airframe aeroacoustic effects of a high bypass ratio engine for a hybrid wing body aircraft configuration where the engine is installed above the wing. The objective was to provide an understanding of the jet noise shielding effectiveness as a function of engine gas condition and location as well as nozzle configuration. A 4.7% scale nozzle of a bypass ratio seven engine was run at characteristic cycle points under static and forward flight conditions. The effect of the pylon and its orientation on jet noise was also studied as a function of bypass ratio and cycle condition. The addition of a pylon yielded significant spectral changes lowering jet noise by up to 4 dB at high polar angles and increasing it by 2 to 3 dB at forward angles. In order to assess jet noise shielding, a planform representation of the airframe model, also at 4.7% scale was traversed such that the jet nozzle was positioned from downstream of to several diameters upstream of the airframe model trailing edge. Installations at two fan diameters upstream of the wing trailing edge provided only limited shielding in the forward arc at high frequencies for both the axisymmetric and a conventional round nozzle with pylon. This was consistent with phased array measurements suggesting that the high frequency sources are predominantly located near the nozzle exit and, consequently, are amenable to shielding. The mid to low frequency sources were observed further downstream and shielding was insignificant. Chevrons were designed and used to impact the distribution of sources with the more aggressive design showing a significant upstream migration of the sources in the mid frequency range. Furthermore, the chevrons reduced the low frequency source levels and the typical high frequency increase due to the application of chevron nozzles was successfully shielded. The pylon was further modified with a technology that injects air through the shelf of the pylon which was effective in reducing low frequency noise and moving jet noise sources closer to the nozzle exit. In general, shielding effectiveness varied as a function of cycle condition with the cutback condition producing higher shielding compared to sideline power. The configuration with a more strongly immersed chevron and a pylon oriented opposite to the microphones produced the largest reduction in jet noise. In addition to the jet noise source, the shielding of a broadband point noise source was documented with up to 20 dB of noise reduction at directivity angles directly under the shielding surface.

Czech, Michael J.↗
DOE OSTI2025

Pressure-induced structural and dielectric changes in liquid water at room temperature

Understanding the pressure-dependent dielectric properties of water is crucial for a wide range of scientific and practical applications. In this study, we employ a deep neural network trained on density functional theory data to investigate the dielectric properties of liquid water at room temperature across a pressure range of 0.1–1000 MPa. We observe a nonlinear increase in the static dielectric constant ɛ 0 with increasing pressure, a trend that is qualitatively consistent with experimental observations. This increase in ɛ 0 is primarily attributed to the increase in water density under compression, which enhances collective dipole fluctuations within the hydrogen-bonding network as well as the dielectric response. Despite the increase in ɛ 0 , our results reveal a decrease in the Kirkwood correlation factor G K with increasing pressure. Furthermore, this decrease in G K is attributed to pressure-induced structural distortions in the hydrogen-bonding network, which weaken dipolar correlations by disrupting the ideal tetrahedral arrangement of water molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Transient Triamidoamine Neptunium(V)–Mono(Imido) Complexes: C–H Activations and Hydrogen Atom Transfer Driven by Effective Nuclear Charge

Metal-mono(imido) linkages have been known for seven decades, and they are found in transition metal, main group, lanthanide, thorium, and uranium complexes. However, transuranium-mono(imido) complexes remain unknown in any scenario. Here, we present evidence for transient neptunium(V)–mono(imido) complexes. Treatment of [Np III (Tren TIPS )] (1, Tren TIPS = {N(CH 2 CH 2 NSiPr i 3 ) 3 } 3– ) with N 3 R (R = SiMe 3 ; 1-adamantyl, Ad) results in N 2 evolution and dark purple solutions consistent with the formation of [Np V (Tren TIPS )(NR)] (3NpNR). However, solutions of 3NpNR rapidly turn orange, where for R = SiMe 3 the isolated 1:1 products are [Np IV (Tren TIPS ){N(H)SiMe 3 }] (4a) and [Np IV (Tren TIPS-2H ){N(H)SiMe 3 }] (4b, Tren TIPS-2H = {N(CH 2 CH 2 NS i Pri 3 ) 2 (NCH 2 CH 2 NSiPr i 2 C[Me]=CH 2 )} 3– ). The latter contains a dehydrogenated-Pr i vinyl functionality accounting for the source of the two amido H atoms. The reaction for R = Ad proceeds similarly, but only [Np IV (Tren TIPS ){N(H)Ad}] (5a) could be unequivocally confirmed, though its isolation suggests generality of the imido-to-amido functional group transformation. Complexes 4a/4b exhibit slow relaxation of their magnetization, adding to the small number of transuranium single ion magnets. Experimental and computational analysis suggests that the amido products are formed by C–H activation and two sequential hydrogen atom transfer reactions involving a three-step proton-coupled electron-transfer sequence of H • radical abstraction, electron transfer, then another H • radical abstraction step. In contrast to transient 3NpNR, the 5f 2 uranium(IV)-imido complex [K(2.2.2-cryptand)][U IV (Tren TIPS )(NSiMe 3 )] (8UNSiMe 3 ) is robust, even in boiling THF, suggesting the transience of 5f 2 3NpNR is not due to the 5f n -count but the increased effective nuclear charge of neptunium vs uranium. This work highlights divergence of uranium- and neptunium-imido stabilities, emphasizing that the latter is an inherently challenging synthetic target.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1993

Three-dimensional analysis of anisotropic spatially reinforced structures

The material-adaptive three-dimensional analysis of inhomogeneous structures based on the meso-volume concept and application of deficient spline functions for displacement approximations is proposed. The general methodology is demonstrated on the example of a brick-type mosaic parallelepiped arbitrarily composed of anisotropic meso-volumes. A partition of each meso-volume into sub-elements, application of deficient spline functions for a local approximation of displacements and, finally, the use of the variational principle allows one to obtain displacements, strains, and stresses at anypoint within the structural part. All of the necessary external and internal boundary conditions (including the conditions of continuity of transverse stresses at interfaces between adjacent meso-volumes) can be satisfied with requisite accuracy by increasing the density of the sub-element mesh. The application of the methodology to textile composite materials is described. Several numerical examples for woven and braided rectangular composite plates and stiffened panels under transverse bending are considered. Some typical effects of stress concentrations due to the material inhomogeneities are demonstrated.

Bogdanovich, Alexander E.↗
NASA NTRS2012

Rotorcraft Diagnostics

Health management (HM) in any engineering systems requires adequate understanding about the system s functioning; a sufficient amount of monitored data; the capability to extract, analyze, and collate information; and the capability to combine understanding and information for HM-related estimation and decision-making. Rotorcraft systems are, in general, highly complex. Obtaining adequate understanding about functioning of such systems is quite difficult, because of the proprietary (restricted access) nature of their designs and dynamic models. Development of an EIM (exact inverse map) solution for rotorcraft requires a process that can overcome the abovementioned difficulties and maximally utilize monitored information for HM facilitation via employing advanced analytic techniques. The goal was to develop a versatile HM solution for rotorcraft for facilitation of the Condition Based Maintenance Plus (CBM+) capabilities. The effort was geared towards developing analytic and reasoning techniques, and proving the ability to embed the required capabilities on a rotorcraft platform, paving the way for implementing the solution on an aircraft-level system for consolidation and reporting. The solution for rotorcraft can he used offboard or embedded directly onto a rotorcraft system. The envisioned solution utilizes available monitored and archived data for real-time fault detection and identification, failure precursor identification, and offline fault detection and diagnostics, health condition forecasting, optimal guided troubleshooting, and maintenance decision support. A variant of the onboard version is a self-contained hardware and software (HW+SW) package that can be embedded on rotorcraft systems. The HM solution comprises components that gather/ingest data and information, perform information/feature extraction, analyze information in conjunction with the dependency/diagnostic model of the target system, facilitate optimal guided troubleshooting, and offer decision support for optimal maintenance.

Haste, Deepak↗
DOE OSTI2022

Sensitivity of the electronic and magnetic structures of cuprate superconductors to density functional approximations

Abstract We discuss the crystal, electronic, and magnetic structures of La 2− x Sr x CuO 4 (LSCO) for x = 0.0 and x = 0.25 employing 13 density functional approximations, representing the local, semi-local, and hybrid exchange-correlation approximations within the Perdew–Schmidt hierarchy. The meta-generalized gradient approximation (meta-GGA) class of functionals is found to perform well in capturing the key properties of LSCO, a prototypical high-temperature cuprate superconductor. In contrast, the localspin-density approximation, GGA, and the hybrid density functional fail to capture the metal-insulator transition under doping.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Nonadiabatic couplings from a variational excited state method based on constrained DFT

Excited Costrained Density Functional Theory (XCDFT) is a variational excited state method that extends ground state DFT to the computation of low-lying excited states. It borrows much of the machinery of Constrained DFT (CDFT) with a crucial difference: the constraint imposes a population of one electron in the Hilbert space spanned by the virtuals of a reference ground state. Here, we present theory and implementation for evaluating nonadiabatic coupling vectors (NACVs) between the first excited state computed with XCDFT and the ground state. Our NACVs are computed analytically using density functional perturbation theory with a formalism that is general enough that could be applied to CDFT diabatic states. We showcase the new method with pilot NACV calculations for the conical intersection in H 3 , the avoided crossing in selenoacrolein, and the NACV magnitudes in azobenzene. Despite complications from the nonorthogonality of the wavefunctions, XCDFT’s energy surfaces and NACVs reproduce benchmark values and respect known sum rules within a reasonable degree. This shows that XCDFT is a viable method for nonadiabatic dynamics simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗