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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Modeling Charge Transfer Excitation with Variation After Response Quantum Monte Carlo (Final Technical Report)

The electronically excited states of molecules play critical roles both in spectroscopy and in technological application, ranging from UV/Vis absorption experiments to the production of solar fuels. However, certain types of excitations, such as charge transfer excitations, remain difficult to treat with existing methods such as time dependent density functional theory or linear response coupled cluster. Under this Early Career Research Award, we developed a number of different theoretical methods to address this issue, which began with Variational Monte Carlo methods and branched into multiple types of excited-state-specific quantum chemistry.

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

Controlling the orbital Hall effect in gapped bilayer graphene in the terahertz regime

We study the orbital Hall effect (OHE) in the AC regime using bilayer graphene (BLG) as a prototypical material platform. While the unbiased BLG has gapless electronic spectra, applying a perpendicular electric field creates an energy band gap that can be continuously tuned from zero to high values. By exploiting this flexibility, we demonstrate the ability to control the behavior of AC orbital Hall conductivity. Particularly, we demonstrate that the orbital Hall conductivity at the neutrality point changes its signal at a critical frequency, the value of which is proportional to the perpendicular electric field. For BLG with narrow band gaps, the active frequency region for the AC OHE may extend to a few terahertz, which is experimentally accessible with current technologies. We also consider the introduction of a perpendicular magnetic field in the weak-coupling regime using first-order perturbation theory to illustrate how the breaking of time-reversal symmetry enables the emergence of the AC charge Hall effect in the charge-doped situation and modifies the AC orbital Hall conductivity. Our calculations suggest that BLG with narrow band gaps is a practical candidate for investigating time-dependent orbital angular momentum transport. Published by the American Physical Society 2024

36 MATERIALS SCIENCE↗
DOE OSTI2026

Computing nuclear response functions with time-dependent coupled-cluster theory

We compute nuclear response functions by solving the time-dependent 𝐴-body Schrödinger equation, recording the time-dependent transition moment and extracting spectral information via Fourier transforms. The solution of the time-dependent many-body problem accounts for correlations on top of the mean field by taking advantage of a time-dependent formulation of coupled-cluster theory. As a validation, we focus on electric dipole transitions in 4 He and 16 O and compare moments of the response function distribution to the results of an equivalent static framework, finding negligible discrepancies. We investigate how proton and neutron densities evolve in time, and we see the traditional picture of soft and giant dipole resonances as collective oscillations of protons and neutrons emerging from our calculations in 16 O and 24 O. Furthermore, this method also allows us to investigate the behavior of the nucleus in the presence of a strong electric field. In that regime, the behavior of the system becomes chaotic. Qualitatively, the spectral information obtained in this limit is in line with previous time-dependent mean-field results.

Ab initio calculations↗
DOE OSTI2025

Determining spin-dependent light dark matter rates from neutron scattering

The scattering and absorption rates of light dark matter with electron spin-dependent interactions depend on the target’s spin response. We show how this response is encoded by the target’s dynamical magnetic susceptibility, which can be measured using neutron scattering. We directly use existing neutron scattering data to compute the dark matter scattering rate in a candidate target material, finding close agreement with the previous first-principles calculation at MeV dark matter masses. Complementary experiments and measurements can extend the reach of this technique to other dark matter models and masses, and identify promising target materials for future experiments.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Designing phase sensitive probes of monopole superconducting order

Distinct from familiar s-, p-, or d-wave pairings, the monopole superconducting order represents a novel class of pairing order arising from nontrivial monopole charge of the Cooper pair. In the weak-coupling regime, this order can emerge when pairing occurs between Fermi surfaces with different Chern numbers in, for example, doped Weyl semimetal systems. However, the phase of monopole pairing order is not well-defined over an entire Fermi surface, making it challenging to design experiments sensitive to both its symmetry and topology. To address this, we propose a scheme based on symmetry and topological principles to identify this elusive pairing order through a set of phase-sensitive Josephson experiments. By examining the discrepancy between global and local angular momentum of the pairing order, we can unveil the monopole charge of the pairing order, including for models with higher pair monopole charge |q p |=1,2, and 3. We demonstrate the proposed probe of monopole pairing order through analytic and numerical studies of Josephson coupling in models of monopole superconductor junctions. This work opens a promising avenue to uncover the unique topological properties of monopole pairing orders and to distinguish them from known pairing orders based on spherical harmonic symmetry.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Spin polarization engineering in 𝑑-wave altermagnets

Altermagnets host unconventional spin-polarized bands despite zero net magnetization, but controlling their spin structure remains challenging. Here, we theoretically propose a multifield approach to engineer spin polarization in 𝑑-wave altermagnets using gating, optical driving, and in-plane electric fields, which enable tunable and switchable polarizations along multiple directions. Optical driving induces out-of-plane (𝑧) polarization, while gating and in-plane fields generate 𝑥 and 𝑦 polarizations via the Edelstein effect, all of which are experimentally detectable. We further find that spin- and band-selective doping induces chiral optical activity, a feature unique to altermagnets. Our approach offers a versatile means to control the direction of spin polarization in altermagnets.

Floquet systems↗
NASA NTRS1992

Forcing function effects on unsteady aerodynamic gust response. II - Low solidity airfoil row response

The paper investigates the fundamental gust modeling assumption on the basis of a series of experiments performed in the Purdue Annular Cascade Research Facility. The unsteady period flow field is generated by rotating flows of perforated plates and airfoil cascades, with the resulting unsteady periodic chordwise pressure response of a downstream low solidity stator row determined by miniature pressure transducers embedded within selected airfoils. When the forcing function exhibited the characteristics of a linear-theory gust, the resulting response on the downstream stator airfoils was in excellent agreement with the linear-theory models. When the forcing function did not exhibit linear-theory gust characteristics, the resulting unsteady aerodynamic response of the downstream stators was much more complex and correlated poorly with the linear-theory gust predictions. It is shown that the forcing function generator significantly affects the resulting gust response, with the complexity of the response characteristics increasing from the perforated-plate to the airfoil-cascade forcing functions.

Henderson, Gregory H.↗
DOE OSTI2024

First-principles calculation of Hubbard U for Terbium metal under high pressure

Abstract Using density functional theory (DFT) and linear response approaches, we compute the on-site Hubbard interaction U of elemental Terbium (Tb) metal in the pressure range ∼ 0–65 GPa. The resulting first-principles U values with experimental crystal structures enable us to examine the magnetic properties of Tb using a DFT+U method. The lowest-energy magnetic states in our calculations for different high-pressure Tb phases—including hcp, α -Sm, and dhcp—are found to be compatible with the corresponding magnetic ordering vectors reported in experiments. The result shows that the inclusion of Hubbard U substantially improves the accuracy and efficiency in modeling correlated rare-earth materials. Our study also provides the necessary U information for other quantum many-body techniques to study Tb under extreme pressure conditions.

36 MATERIALS SCIENCE↗
NASA NTRS2019

Aeroelastic Indicial Response Reduced-Order Modeling for Flexible Flight Vehicles

A reduced-order modeling method capable of providing computationally efficient predictions of the nonlinear, unsteady aerodynamics encountered by flexible flight vehicles under- going forced oscillations is presented. Models are developed using indicial response theory, which characterizes a vehicle’s dynamics through identification of time-accurate aerodynamic responses due to step changes in the vehicle-state parameters, e.g., angle-of-attack, pitch rate. A coupled computational fluid dynamics aeroelastic analysis is proposed for identifying step (indicial) responses of flexible vehicles. In this approach, aeroelastic indicial responses are simulated via prescribed rigid body motions, while fluid-structure interactions are captured at the subiterative level through coupling to a linear modal structural solver. A nonlinear extension of indicial response theory is applied through time-dependent linear interpolation of a database of locally linear aeroelastic step responses. Reduced-order models are then created using the mathematical principle of convolution applied to the interpolated aeroelastic indicial responses to predict the time-dependent aerodynamic response of a flexible vehicle to any arbitrary prescribed flight maneuver. The NASA FUN3D computational fluid dynamics solver is utilized for simulating full-order trajectories and indicial response functions. Aerodynamic predictions were generated for the X-56A aircraft undergoing a series of harmonic forced oscillations. The s are shown to provide a practical option for evaluating the unsteady aerodynamics of flexible vehicles using high-fidelity simulations.

Hiller, Brett↗
NASA NTRS2013

Empirical STORM-E Model

Auroral nighttime infrared emission observed by the Sounding of the Atmosphere using Broadband Emission Radiometry (SABER) instrument onboard the Thermosphere-Ionosphere-Mesosphere Energetics and Dynamics (TIMED) satellite is used to develop an empirical model of geomagnetic storm enhancements to E-region peak electron densities. The empirical model is called STORM-E and will be incorporated into the 2012 release of the International Reference Ionosphere (IRI). The proxy for characterizing the E-region response to geomagnetic forcing is NO+(v) volume emission rates (VER) derived from the TIMED/SABER 4.3 lm channel limb radiance measurements. The storm-time response of the NO+(v) 4.3 lm VER is sensitive to auroral particle precipitation. A statistical database of storm-time to climatological quiet-time ratios of SABER-observed NO+(v) 4.3 lm VER are fit to widely available geomagnetic indices using the theoretical framework of linear impulse-response theory. The STORM-E model provides a dynamic storm-time correction factor to adjust a known quiescent E-region electron density peak concentration for geomagnetic enhancements due to auroral particle precipitation. Part II of this series describes the explicit development of the empirical storm-time correction factor for E-region peak electron densities, and shows comparisons of E-region electron densities between STORM-E predictions and incoherent scatter radar measurements. In this paper, Part I of the series, the efficacy of using SABER-derived NO+(v) VER as a proxy for the E-region response to solar-geomagnetic disturbances is presented. Furthermore, a detailed description of the algorithms and methodologies used to derive NO+(v) VER from SABER 4.3 lm limb emission measurements is given. Finally, an assessment of key uncertainties in retrieving NO+(v) VER is presented

Mertens, Christopher J.↗
NASA NTRS1974

Transient response of multidegree-of-freedom linear systems to forcing functions with inequality constraints

Optimal control theory is applied to analyze the transient response of discrete linear systems to forcing functions with unknown time dependence but having known bounds. Particular attention is given to forcing functions which include: (1) maximum displacement of any given mass element, (2) maximum relative displacement of any two adjacent masses, and (3) maximum acceleration of a given mass. Linear mechanical systems with an arbitrary number of degrees of freedom and only one forcing function acting are considered. In the general case, the desired forcing function is found to be a function that switches from the upper-to-lower bound and vice-versa at certain moments of time. A general procedure for finding such switching times is set forth.

Michalopoulos, C. D.↗
NASA NTRS1992

Lorentz resonances and the vertical structure of dusty rings - Analytical and numerical results

The Schaffer and Burns (1987) linear theory of Lorentz resonances (LRs) in planetary rings is extended in order to accurately compute LR locations and to elucidate the nature of grain trajectories within the LR zones. Using the perturbation theory and energy arguments, it is shown that an increase in the inclination or eccentricity of a grain must be accompanied by a shift in the mean orbital radius of the particle. This shift alters the epicyclic frequencies in such a way that the infinite response of the linear resonance theory is suppressed. Chaotic motion is found for the range of charge-to-mass ratios that cause the vertical and horizontal LRs to overlap.

Schaffer, Les↗
DOE OSTI2024

Efficient simulations of charge density waves in the transition metal Dichalcogenide TiSe 2

Charge density waves (CDWs) in transition metal dichalcogenides are the subject of growing scientific interest due to their rich interplay with exotic phases of matter and their potential technological applications. Here, using density functional theory with advanced meta-generalized gradient approximations (meta-GGAs) and linear response time-dependent density functional theory (TDDFT) with state-of-the-art exchange-correlation kernels, we investigate the electronic, vibrational, and optical properties in 1T-TiSe 2 with and without CDW. In both bulk and monolayer TiSe 2 , the electronic bands and phonon dispersions in either normal or CDW (semiconducting) phase are described well via meta-GGAs, which separate the valence and conduction bands just as HSE06 does but with significantly more computational feasibility. The experimentally observed humps of electron energy loss spectroscopy are successfully reproduced in TDDFT. Our work opens the door to simulating these complexities in CDW compounds from first principles by revealing meta-GGAs as an accurate low-cost alternative to HSE06.

Electronic properties and materials↗
NASA NTRS2004

Computed Linear/Nonlinear Acoustic Response of a Cascade for Single/Multi Frequency Excitation

This paper examines mode generation and propagation characteristics of a 2-D cascade due to incident vortical disturbances using a time domain approach. Full nonlinear Euler equations are solved employing high order accurate spatial differencing and time marching techniques. The solutions show the generation and propagation of mode orders that are expected from theory. Single frequency excitations show linear response over a wide range of amplitudes. The response for multi-frequency excitations tend to become nonlinear due to interaction between frequencies and self interaction.

Nallasamy, M.↗
NASA NTRS1994

Meso-beta scale numerical simulation studies of terrain-induced jet streak mass and momentum perturbations

An in-depth analysis of observed gravity waves and their relationship to precipitation bands over the Montana mesonetwork during the 11-12 July 1981 CCOPE case study indicated two episodes of coherent waves. While geostrophic adjustment, shearing instability, and terrain were all implicated separately or in combination as possible wave generation mechanisms, the lack of upper-air data within the wave genesis region made it difficult to define the genesis processes from observations alone. The first part of this paper, 3D Numerical Modeling Studies of Terrain-Induced Mass/Momentum Perturbations, employs a mesoscale numerical model to help diagnose the intricate early wave generation mechanisms during the first observed gravity wave episode. The meso-beta scale numerical model is used to study various simulations of the role of multiple geostrophic adjustment processes in focusing a region for gravity wave genesis. The second part of this paper, Linear Theory and Theoretical Modeling, investigates the response of non-resting rotating homogeneous and continuously stratified Boussinesq models of the terrestrial atmosphere to temporally impulsive and uniformly propagating three-dimensional localized zonal momentum sources representative of midlatitude jet streaks. The methods of linear perturbation theory applied to the potential vorticity (PV) and wave field equations are used to study the geostrophic adjustment dynamics. The total zonal and meridional wind perturbations are separated into geostrophic and ageostrophic components in order to define and follow the evolution of both the primary and secondary mesocirculations accompanying midlatitude jetogenesis forced by geostrophic adjustment processes. This problem is addressed to help fill the gap in understanding the dynamics and structure of mesoscale inertia-gravity waves forced by geostrophic adjustment processes in simple two-dimensional quiescent current systems and those produced by mesoscale numerical models simulating the orographic and diabatic perturbation of three-dimensional quasi-geostrophically balanced synoptic scale jet streaks associated with complex baroclinic severe storm producing environments.

Lin, Yuh-Lang↗
NASA NTRS1984

A variable structure approach to robust control of VTOL aircraft

This paper examines the application of variable structure control theory to the design of a flight control system for the AV-8A Harrier in a hover mode. The objective in variable structure design is to confine the state trajectories to a subspace of the total state space. The motion in this subspace is insensitive to system parameter variations and external disturbances that lie in the range space of the control. A switching type of control law results from the design procedure. The control system was designed to track a vector-valued velocity command. For comparison, a proportional controller was designed using optimal linear regulator theory. Both controllers were evaluated for their transient response performance using a linear model; then a nonlinear simulation study of a hovering approach to landing was conducted. The variable structure controller outperformed its linear counterpart in the presence of wind disturbances and plant parameter uncertainties afforded by the simulation.

Calise, A. J.↗
NASA NTRS1984

Phase/doppler spray analyzer for simultaneous measurements of drop size and velocity distributions

Research was conducted on a laser light scatter detection method for measuring the size and velocity of spherical particles. The method is based upon the measurement of the interference fringe pattern produced by spheres passing through the intersection of two laser beams. A theoretical analysis of the method was carried out using the geometrical optics theory. The instrument response function was determined to be linear with drop size. Experimental verification of the theory was obtained by using monodisperse droplet streams. Several optical configurations were tested to identify all of the parametric effects upon the size measurements. Both off-axis forward-scatter and back-scatter light detection were utilized. Simulated spray environments and fuel spray nozzles were used in the evaluation of the method. The measurements of the monodisperse drops showed complete agreement with the theoretical predictions. The method was demonstrated to be independent of the beam intensity and extinction resulting from the surrounding drops. An instrument based on the concept has been developed.

Bachalo, W. D.↗