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Results for “Vibrational states”

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 937 records · Page 52
All sourcesNASA NTRSDOE OSTI
NASA NTRS1993

Predissociation linewidths in O2 B3Sigma-sub-u(-) (v = 0,2)

Results are presented of measurements of the rotational and fine-structure level-specific linewidths in v = 0 and v = 2 of the O2 B3Sigma-sub-u(-) state, which were carried out using laser-induced fluorescence techniques applied to Schumann-Runge absorption transitions from vibrationally excited O2 X3Sigma-sub-g(-) system. These linewidths represent the first measurements reflecting relative predissociation rates among the B-state levels. The linewidths were found to vary considerably among the various energy levels.

Cosby, P. C.↗
DOE OSTI2021

Quantum dynamics of a nucleon in the Fermi accelerator

Highlights: • In nuclear physics, the Fermi accelerator is a coherent open quantum system. • There is not a true equilibrium for a nucleon‘s mean-energy in the Fermi accelerator. • Occupation of higher energy eigen-states remains even after the mean-energy plateaus. • This work paves the way for work on quantum tunnelling in the Fermi accelerator. The quantum dynamics of a particle in a one-dimensional box with an oscillating wall (the Fermi accelerator) is investigated. The model is applied to the motion of a single nucleon in the mean-field potential of a heavy atomic nucleus whose surface vibrates. By directly solving the time-dependent Schrödinger equation, both the state of the particle and its mean-energy are studied. The effects of the frequency of the wall oscillation on the nucleon’s energy are addressed. Its energy oscillates in phase with the moving wall for all frequencies, showing no chaotic behaviour. There is a large initial peak of the nucleon’s energy as the particle adjusts to the sudden change in the size of the box and a varying relaxation time as it plateaus towards lower energy and a partial equilibrium. Small oscillations in energy continue, since there cannot be a true equilibrium while the wall is moving. The quantum coherence between the different parts of the nucleon’s wave-function in real space is very much preserved. This research lays the foundation for future investigations into quantum tunnelling in the Fermi accelerator.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

A matrix completion algorithm for efficient calculation of quantum and variational effects in chemical reactions

This work examines the viability of matrix completion methods as cost-effective alternatives to full nuclear Hessians for calculating quantum and variational effects in chemical reactions. The harmonic variety-based matrix completion (HVMC) algorithm, developed in a previous study (https://doi.org/10.1063/5.0018326), exploits the low-rank character of the polynomial expansion of potential energy to recover, using a small sample, vibrational frequencies (square roots of nuclear Hessian eigenvalues) constituting the reaction path. Furthermore, these frequencies are essential for calculating rate coefficients using variational transition state theory with multidimensional tunneling (VTST-MT). HVMC performance is examined for four SN2 reactions and five hydrogen transfer reactions, with each H-transfer reaction consisting of at least one vibrational mode strongly coupled to the reaction coordinate. HVMC is robust and captures zero-point energies, vibrational free energies, zero-curvature tunneling, and adiabatic ground state and free energy barriers as well as their positions on the reaction coordinate. For medium to large reactions involving H-transfer, with the exception of the most complex Ir catalysis system, less than 35% of total eigenvalue information is necessary for accurate recovery of key VTST-MT observables.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1987

Assignments of autoionization states of O2-asterisk

Attention is given to the uncertainties that remain concerning the autoionization states of O2 leading to the a 4Pi(u) and A 2Pi(u) states of O2(+), as well as some of the assignments of the autoionization states and the determinations of effective quantum numbers and quantum defects. The former problems of vibrational assignments are unambiguously established in view of a study of isotopic oxygen molecules. A systematic examination of the known Rydberg series is conducted, and new assignments and interpretations for several autoionization states leading to the various states of O2(+) are suggested.

Wu, C. Y. Robert↗
NASA NTRS1997

System Dynamic Analysis of a Wind Tunnel Model with Applications to Improve Aerodynamic Data Quality

The research investigates the effect of wind tunnel model system dynamics on measured aerodynamic data. During wind tunnel tests designed to obtain lift and drag data, the required aerodynamic measurements are the steady-state balance forces and moments, pressures, and model attitude. However, the wind tunnel model system can be subjected to unsteady aerodynamic and inertial loads which result in oscillatory translations and angular rotations. The steady-state force balance and inertial model attitude measurements are obtained by filtering and averaging data taken during conditions of high model vibrations. The main goals of this research are to characterize the effects of model system dynamics on the measured steady-state aerodynamic data and develop a correction technique to compensate for dynamically induced errors. Equations of motion are formulated for the dynamic response of the model system subjected to arbitrary aerodynamic and inertial inputs. The resulting modal model is examined to study the effects of the model system dynamic response on the aerodynamic data. In particular, the equations of motion are used to describe the effect of dynamics on the inertial model attitude, or angle of attack, measurement system that is used routinely at the NASA Langley Research Center and other wind tunnel facilities throughout the world. This activity was prompted by the inertial model attitude sensor response observed during high levels of model vibration while testing in the National Transonic Facility at the NASA Langley Research Center. The inertial attitude sensor cannot distinguish between the gravitational acceleration and centrifugal accelerations associated with wind tunnel model system vibration, which results in a model attitude measurement bias error. Bias errors over an order of magnitude greater than the required device accuracy were found in the inertial model attitude measurements during dynamic testing of two model systems. Based on a theoretical modal approach, a method using measured vibration amplitudes and measured or calculated modal characteristics of the model system is developed to correct for dynamic bias errors in the model attitude measurements. The correction method is verified through dynamic response tests on two model systems and actual wind tunnel test data.

Buehrle, Ralph David↗
NASA NTRS1972

Vibrational relaxation of the bending mode of shock-heated CO2 by laser-absorption measurements.

Study of the vibrational relaxation characteristics of shock-heated CO2 using a tuned CO2 laser absorption technique. Absorption-coefficient histories were obtained for a single rotational state in each of the -10 0- and -02 0- levels over the temperature range from 500 to 2000 K, and for 21 rotational states of the -10 0- level at 1000 K. These histories have been combined with translational-rotational temperature histories based on interferometer measurements to calculate vibrational relaxation times for the bending mode. The results verify the mutual equilibrium of the bending and symmetric-stretch modes due to Fermi resonance. The bending mode relaxation times are approximately 10% shorter than predicted from interferometer results using the ratio of specific heats. Furthermore, relaxation times based on measurements of different rotational states at 1000 K show a variation with quantum number J, indicating a possible rotational nonequilibrium during the vibration relaxation process.

Eckstrom, D. J.↗
DOE OSTI2020

Extracting the Frequency-Dependent Dynamic Stokes Shift from Two-Dimensional Electronic Spectra with Prominent Vibrational Coherences

The dynamic Stokes shift is a common means for characterizing ultrafast solvation dynamics of electronically excited states. Here we extract the excitation frequency-dependent dynamic Stokes shift from two-dimensional electronic spectra (2DES) of cresyl violet, a molecule with a well-defined vibronic progression. The extracted dynamic Stokes shift function, S(t), exhibits oscillatory behavior, and the oscillatory components are assigned to intramolecular vibrational modes through DFT and TD-DFT calculations. Here, the well-characterized oscillations are incorporated into the fitting procedure of S(t). The excitation frequency dependence of the ultrafast response is examined through the analysis of S(t) obtained from slices taken at different excitation frequencies of the 2DES spectra. The extracted ultrafast timescales range from 36 to 98 fs, and we interpret the frequency dependence of the timescales in the context of other dynamic processes that also lead to lineshape changes in the 2DES spectrum, such as vibrational energy relaxation and spectral diffusion. Through comparison of the extracted timescales, we find that the fastest timescales are extracted over a range of excitation frequencies, where contributions from vibrational relaxation and spectral diffusion can be minimized.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2004

Disk Crack Detection for Seeded Fault Engine Test

Work was performed to develop and demonstrate vibration diagnostic techniques for the on-line detection of engine rotor disk cracks and other anomalies through a real engine test. An existing single-degree-of-freedom non-resonance-based vibration algorithm was extended to a multi-degree-of-freedom model. In addition, a resonance-based algorithm was also proposed for the case of one or more resonances. The algorithms were integrated into a diagnostic system using state-of-the- art commercial analysis equipment. The system required only non-rotating vibration signals, such as accelerometers and proximity probes, and the rotor shaft 1/rev signal to conduct the health monitoring. Before the engine test, the integrated system was tested in the laboratory by using a small rotor with controlled mass unbalances. The laboratory tests verified the system integration and both the non-resonance and the resonance-based algorithm implementations. In the engine test, the system concluded that after two weeks of cycling, the seeded fan disk flaw did not propagate to a large enough size to be detected by changes in the synchronous vibration. The unbalance induced by mass shifting during the start up and coast down was still the dominant response in the synchronous vibration.

Luo, Huageng↗
DOE OSTI2025

Understanding the Hydronium Cation in the Solid State: A Study in Synthetic Hydronium Uranyl Phosphate and Arsenate Mineral Systems and Their Irradiation Stability

Here, we present neutron diffraction, electronic structure calculations, and optical vibrational spectroscopic characterization of hydronium uranyl phosphate (HUP), the synthetic analog of chernikovite ((H 3 O)(UO 2 )(PO 4 )·3H 2 O) to gain insight into structural features of the hydronium cation in the solid state. HUP crystallizes in P2 1 /c instead of previously reported P4/ncc 1 at room temperature and Pccn below 302 K. Lower symmetry was required due to hydronium and interstitial water positions within the structure. Crystallographic positions of hydronium cations determined from powder neutron diffraction data are bolstered by Raman and attenuated total reflectance infrared spectroscopic measurements and are further informed by density functional theory with phonon eigenvector analysis for spectral assignments. Finally, HUP and its arsenate analog (trogerite, (H 3 O)(UO 2 )(AsO 4 )·3H 2 O), (HUAs) were studied using He 2+ irradiation as an analog for α radiolysis to investigate the irradiation stability of these phases and the stability of hydronium cations in the solid state. Dose studies were employed wherein each sample was irradiated to 5, 10, 15, 25, and 50 MGy. Structural insight regarding irradiated materials is gained using optical vibrational spectroscopy and powder X-ray diffraction. Surprising irradiation stability of HUAs was found up to 50 MGy of dose, which may have important implications for understanding and modeling the geologic stability of legacy U.

actinides↗
NASA NTRS1972

Vibrating ribbon bolometer: A concept

Incident electromagnetic radiation pulses maintain bolometer's sensitive element in state of resonant oscillation and correlate amplitude of oscillation with incident radiation power. Bolometer can be employed with other devices for detecting motion of ribbon.

Dimeff, J.↗
DOE OSTI2026

UNLOQ: UNderstanding coherence in Light-matter interfaces for Quantum Science (Final Technical Report)

The general goal of this project is to prepare next-generation quantum systems for novel quantum information science applications. Decades of research on quantum optics have provided revolutionary systems for manipulating atomic and photonic quantum coherence in transformative ways. Our hypothesis is that the next-generation quantum systems will come from nano-molecular quantum optics. Specifically, we are interested in coupling the electronic states of molecules or nanoparticles to the quantized radiation field inside an optical cavity to create a set of new photon-matter hybrid excitations, called polaritons. As opposed to atoms, the vibrational modes of molecules and nanoparticles provide new degrees of freedom to mediate the quantum transduction between electronic and photonic states, offering new ways to tune and ultimately control the quantum coherence of the integrated system. In this project we are interested in designing, fabricating, and characterizing the polaritons that arise from coupling CdSe nanoplatelets (NPLs) to a Fabry-Pérot optical cavity. Specific attention was paid to parameters of the system (cavity mode volume, quality factor, etc.) that would maximize the collective coupling strength. Through a combined theoretical and experimental approach, we were able to make important contributions to understanding NPL exciton-polariton photophysics including how to use cavity loss as a tunable parameter in order to manipulate the populations of the upper and lower polariton states. Finally, using state-of-the-art theoretical methods, we were able to show how the collective coupling of many molecular excitons in a cavity can protect polariton coherence from vibrationally-induced decoherence. In particular, for NPL-cavity polaritonic systems, the quantum coherence can be extended by over an order of magnitude at room temperature.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1990

Design and implementation of robust decentralized control laws for the ACES structure at Marshall Space Flight Center

An experiment was conducted to design controllers that would provide substantial reduction of line-of-sight control errors. The satisfaction of this objective required the controllers to attenuate the beam vibration significantly. Particular emphasis was placed on controller simplicity (i.e., reduced-order and decentralized controller architectures). Complexity reduction in control law implementation is of paramount interest due to stringent limitations on throughput of even state-of-the-art space qualified processors. The results of this experiment successfully demonstrate active vibrator control for a flexible structure. The testbed is the ACES structure at the NASA Marshall Space Flight Center. The ACES structure is dynamically traceable to future space systems and especially allows the study of line-of-sight control issues.

Collins, Emmanuel G., Jr.↗
NASA NTRS2016

Vibration Control via Stiffness Switching of Magnetostrictive Transducers

In this paper, a computational study is presented of structural vibration control that is realized by switching a magnetostrictive transducer between high and low stiffness states. Switching is accomplished by either changing the applied magnetic field with a voltage excitation or changing the shunt impedance on the transducer's coil (i.e., the magnetostrictive material's magnetic boundary condition). Switched-stiffness vibration control is simulated using a lumped mass supported by a damper and the magnetostrictive transducer (mount), which is represented by a nonlinear, electromechanical model. Free vibration of the mass is calculated while varying the mount's stiffness according to a reference switched-stiffness vibration control law. The results reveal that switching the magnetic field produces the desired change in stiffness, but also an undesired actuation force that can significantly degrade the vibration control. Hence, a modified switched-stiffness control law that accounts for the actuation force is proposed and implemented for voltage-controlled stiffness switching. The influence of the magneto-mechanical bias condition is also discussed. Voltage-controlled stiffness switching is found to introduce damping equivalent to a viscous damping factor up to about 0.13; this is shown to primarily result from active vibration reduction caused by the actuation force. The merit of magnetostrictive switched-stiffness vibration control is then quantified by comparing the results of voltage- and shunt-controlled stiffness switching to the performance of optimal magnetostrictive shunt damping. For the cases considered, optimal resistive shunt damping performed considerably better than both voltage- and shunt-controlled stiffness switching.

vibration control↗
NASA NTRS2016

Vibration Control via Stiffness Switching of Magnetostrictive Transducers

This paper presents a computational study of structural vibration control that is realized by switching a magnetostrictive transducer between high and low stiffness states. Switching is accomplished by either changing the applied magnetic field with a voltage excitation or changing the shunt impedance on the transducer's coil (i.e., the magnetostrictive material's magnetic boundary condition). Switched-stiffness vibration control is simulated using a lumped mass supported by a damper and the magnetostrictive transducer (mount), which is represented by a nonlinear, electromechanical model. Free vibration of the mass is calculated while varying the mount's stiffness according to a reference switched-stiffness vibration control law. The results reveal that switching the magnetic field produces the desired change in stiffness, but also an undesired actuation force that can significantly degrade the vibration control. Hence, a modified switched-stiffness control law that accounts for the actuation force is proposed and implemented for voltage-controlled stiffness switching. The influence of the magnetomechanical bias condition is also discussed. Voltage-controlled stiffness switching is found to introduce damping equivalent to a viscous damping factor up to about 0.25; this is shown to primarily result from active vibration reduction caused by the actuation force. The merit of magnetostrictive switched-stiffness vibration control is then quantified by comparing the results of voltage- and shunt-controlled stiffness switching to the performance of optimal magnetostrictive shunt damping.

stiffness tuning↗
DOE OSTI2025

Altermagnetic behavior in OsO 2 : Parallels with RuO 2

We investigate and compare the electronic structure of OsO 2 with the extensively studied RuO 2 . Calculations show that OsO 2 exhibits antiferromagnetism and spin splitting driven by crystal symmetry, a characteristic of altermagnetism and similar to RuO 2 . Examination of the Fermi surface, with and without spin-orbit coupling, reveals that OsO 2 has lower Fermi group velocities compared to RuO 2 , suggesting limited charge carrier mobility in OsO 2 . While this characteristic may constrain its performance in high-speed electronic transport applications, it may also enhance stability for spin-based information storage in spintronics. Additionally, comparison of the vibrational properties of these rutile oxide systems demonstrates dynamical stability, typical mass dependent behaviors, and favorable agreement with measured Raman data. The calculated phonon density of states for RuO 2 also agrees with our neutron scattering data. These observations substantiate the implications of the electronic and vibrational behaviors in OsO 2 and RuO 2 , encouraging further investigation of their potential for emerging technological applications.

36 MATERIALS SCIENCE↗
NASA NTRS2004

New Tool Released for Engine-Airframe Blade-Out Structural Simulations

Researchers at the NASA Glenn Research Center have enhanced a general-purpose finite element code, NASTRAN, for engine-airframe structural simulations during steady-state and transient operating conditions. For steady-state simulations, the code can predict critical operating speeds, natural modes of vibration, and forced response (e.g., cabin noise and component fatigue). The code can be used to perform static analysis to predict engine-airframe response and component stresses due to maneuver loads. For transient response, the simulation code can be used to predict response due to bladeoff events and subsequent engine shutdown and windmilling conditions. In addition, the code can be used as a pretest analysis tool to predict the results of the bladeout test required for FAA certification of new and derivative aircraft engines. Before the present analysis code was developed, all the major aircraft engine and airframe manufacturers in the United States and overseas were performing similar types of analyses to ensure the structural integrity of engine-airframe systems. Although there were many similarities among the analysis procedures, each manufacturer was developing and maintaining its own structural analysis capabilities independently. This situation led to high software development and maintenance costs, complications with manufacturers exchanging models and results, and limitations in predicting the structural response to the desired degree of accuracy. An industry-NASA team was formed to overcome these problems by developing a common analysis tool that would satisfy all the structural analysis needs of the industry and that would be available and supported by a commercial software vendor so that the team members would be relieved of maintenance and development responsibilities. Input from all the team members was used to ensure that everyone's requirements were satisfied and that the best technology was incorporated into the code. Furthermore, because the code would be distributed by a commercial software vendor, it would be more readily available to engine and airframe manufacturers, as well as to nonaircraft companies that did not previously have access to this capability.

Lawrence, Charles↗
DOE OSTI2020

Ab initio calculations of the rate of carrier trapping and release at dopant sites in NaI: Tl beyond the harmonic approximation

We present ab initio calculations of electron capture and release coefficients as a function of temperature for Tl dopants in the widely used scintillator NaI, which is a soft ionic crystal. The modelled capture and release events occur by transitions mediated by multiple phonon absorption and emission between states with significantly different local geometries around the trapping site. We demonstrate that such transitions are not well-described by the normal harmonic approximation to the nuclear dynamics. We avoid the harmonic approximation by numerically solving the vibrational Schrödinger equation for the motion along/of a single effective phonon coordinate. The localized trapped state is not correctly described by semilocal density functionals, so we employ a hybrid functional tuned to reproduce the band gap and lattice constant of the host material. Our calculations, which combine plane-wave and cluster electronic structure methods in a novel way, are in reasonable agreement with available experimental data for detrapping and predict an unusual temperature dependence for trapping rates.

Prange, Micah P.↗
DOE OSTI2020

Photoabsorption, photoionization, and Auger processes at the carbon K edge in C H 3 I

The dynamics of photoabsorption, photoionization, and the associated Auger decay have been investigated at the carbon K edge in methyl iodide (CH 3 I) using linearly polarized synchrotron radiation. Ion yield measurements were used to investigate transitions in the pre-edge region due to excitations into either unoccupied valence or Rydberg states. The assignment of these transitions was achieved through comparison with theoretical x-ray absorption spectra calculated using time-dependent density functional theory, within the Tamm-Dancoff approximation. Several of the Rydberg states belonging to series converging onto the C1s ionization limit exhibit significant vibrational structure that is also interpreted using theoretical calculations. The C1s in CH 3 I photoelectron spectrum was measured, and the observed vibrational structure was assigned with the aid of theoretical predictions. Polarization dependent, resonantly excited, valence shell photoelectron spectra were recorded at photon energies coinciding with the C1s → σ*, C1s → 6sa1 and C1s → 6pe transitions in CH 3 I , thereby allowing photoelectron angular distributions to be determined. The nonresonantly excited C(KVV) Auger electron spectrum was measured and some of the features observed at high kinetic energies were attributed to transitions into valence orbitals possessing significant iodine character. The contributions of participator and spectator Auger decay to the resonantly excited photoelectron spectra have been assessed. The influence of participator decay appears minor whereas spectator decay results in the enhanced population of satellite states.

74 ATOMIC AND MOLECULAR PHYSICS↗