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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 847 records · Page 47
All sourcesNASA NTRSDOE OSTI
NASA NTRS1998

Interior Noise Reduction by Adaptive Feedback Vibration Control

The objective of this project is to investigate the possible use of adaptive digital filtering techniques in simultaneous, multiple-mode identification of the modal parameters of a vibrating structure in real-time. It is intended that the results obtained from this project will be used for state estimation needed in adaptive structural acoustics control. The work done in this project is basically an extension of the work on real-time single mode identification, which was performed successfully using a digital signal processor (DSP) at NASA, Langley. Initially, in this investigation the single mode identification work was duplicated on a different processor, namely the Texas Instruments TMS32OC40 DSP. The system identification results for the single mode case were very good. Then an algorithm for simultaneous two mode identification was developed and tested using analytical simulation. When it successfully performed the expected tasks, it was implemented in real-time on the DSP system to identify the first two modes of vibration of a cantilever aluminum beam. The results of the simultaneous two mode case were good but some problems were identified related to frequency warping and spurious mode identification. The frequency warping problem was found to be due to the bilinear transformation used in the algorithm to convert the system transfer function from the continuous-time domain to the discrete-time domain. An alternative approach was developed to rectify the problem. The spurious mode identification problem was found to be associated with high sampling rates. Noise in the signal is suspected to be the cause of this problem but further investigation will be needed to clarify the cause. For simultaneous identification of more than two modes, it was found that theoretically an adaptive digital filter can be designed to identify the required number of modes, but the algebra became very complex which made it impossible to implement in the DSP system used in this study. The on-line identification algorithm developed in this research will be useful in constructing a state estimator for feedback vibration control.

Lim, Tae W.↗
NASA NTRS1987

The bonding of FeN2, FeCO, and Fe2N2 - Model systems for side-on bonding of CO and N2

Qualitative calculations are performed to elucidate the nature of the side-on interaction of both N2 and CO with a single Fe atom. The systems are found to be quite similar, with bonding leading to an increase in the CO or N2 bond length and a decrease in the vibrational frequency. The CO or N2 stretching modes lead to a large dipole derivative along the metal-ligand bond axis. The populations show an almost identical, large donation from the Fe 3d orbitals into the CO or N2 Pi-asterisk. The larger system Fe2N2 is then considered, with the N2 bridging the Fe2, both parallel and perpendicular to the Fe2 bond axis for two different Fe-Fe distances. For FeN2, the shift in the observed N2 frequency is smaller than observed for the alpha state of N2/Fe(111). The shift in the N2 vibrational frequency increases when the N2 interacts with two Fe atoms, either at the Fe-Fe nearest neighbor distance or at the first layer Fe-Fe distance, when the side-on N2 axis is oriented perpendicular to an Fe-Fe bond.

Bauschlicher, Charles W., Jr.↗
DOE OSTI2025

Photoactivation Transition State and Dynamical Response of the Orange Carotenoid Protein

The orange carotenoid protein (OCP) regulates light harvesting in cyanobacteria by acting as a photoreceptor in its resting form, OCP O , and by effecting the quenching of bilin excitons upon binding to the core of the phycobilisome in its photoactivated red form, OCP R . We show herein using fluorescence anisotropy measurements and the action spectra for the rate constants of the two light-driven steps in the mechanism that the photoactivation of the OCP from Synechocystis sp. PCC 6803 is triggered by excited-state motions of the canthaxanthin chromophore that yield a twisted and bent conformation. Well-tempered metadynamics simulations reveal that a bicycle-pedal configuration, due to twisting of the two adjacent C=C bonds at the C13−C14 and C15−C15′ positions in the center of canthaxanthin’s π-conjugated isoprenoid backbone, can be accommodated by the binding site in the OCP, with the energy of a captured photon required to cross the local activation energy barriers from the dark equilibrium structure. The bicycle-pedal configuration breaks the conserved hydrogen-bonding interactions between the carbonyl substituent of the β-ionone end ring of canthaxanthin and the adjacent W288 and Y201 residues in the C-terminal domain. The action spectra are modulated by the vibronic excitation prepared by absorption transitions to the S 2 state, indicating that the photoactivation reactions are triggered by the canthaxanthin chromophore well prior to vibrational equilibration. These findings show that an ultrafast structural response of the OCP protein to the excited-state motions of the canthaxanthin chromophore controls the photoactivation yield and the sensing of blue light.

Fluorescence↗
DOE OSTI2022

Multichannel photodissociation dynamics in CS 2 studied by ultrafast electron diffraction

In this study, the structural dynamics of photoexcited gas-phase carbon disulfide (CS 2 ) molecules are investigated using ultrafast electron diffraction. The dynamics were triggered by excitation of the optically bright 1 B 2 ( 1 Σ u + ) state by an ultraviolet femtosecond laser pulse centred at 200 nm. In accordance with previous studies, rapid vibrational motion facilitates a combination of internal conversion and intersystem crossing to lower-lying electronic states. Photodissociation via these electronic manifolds results in the production of CS fragments in the electronic ground state and dissociated singlet and triplet sulphur atoms. The structural dynamics are extracted from the experiment using a trajectory-fitting filtering approach, revealing the main characteristics of the singlet and triplet dissociation pathways. Finally, the effect of the time-resolution on the experimental signal is considered and an outlook to future experiments provided.

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

Exploring Excited State Proton Transfer Dynamics upon Ultraviolet Excitation

Excited state intramolecular proton transfer (ESIPT) has been investigated in two prototypical systems─salicylaldehyde azine (SAA) and 1,5-dihydroxyanthraquinone (DHAQ)─using transient absorption spectroscopy upon ultraviolet excitation into the less studied higher excited (S n ) manifold. Excitation with sub-30 fs pulses and broadband visible probing has allowed for direct measurement of the ESIPT rate. In conjunction with steady-state measurements and TD-DFT calculations, a complete delineation of the ultrafast photophysics has been carried out. In SAA, ESIPT remains ultrafast (∼30 fs), consistent with previous S 1 excitation studies. Coherent vibrational beats maps reveal significant wavelength dependence, however. Theoretical analysis suggests that the observed modes and their intensities in coherent vibrational spectra are modulated by the nature of the electronically excited state. In DHAQ, the first direct observation of ESIPT presents a time-constant of ∼85 fs, and a slower component of 9 ps, akin to previous reports on double-proton transfer systems. Collectively, the results suggest that while the ultrafast ESIPT rate remains largely invariant vis-à-vis the excitation energy, the product yield, as well as accompanying coherent oscillations, may be substantively altered, owing to the existence of alternative decay pathways.

excited states↗
DOE OSTI2021

Coexistence of octupole deformation and beta and gamma vibrational bands in 148 Ce

From γ-γ-γ and γ-γ-γ-γ coincidence studies of spontaneous fission of 252 Cf, new high spin states in 148 Ce were identified. The octupole bands with s = +1 and s = -1 are expanded with spins with 28 + and 18 - , respectively. Importantly, a 1γ vibrational band has been established up to 14 + and a 1β vibrational band up to 6 + . The levels in γ and β bands in 148 Ce are compared systematically to those in neighboring 150 Nd and 152 Sm isotones. Further, this comparison informs the role of deformation and shape transition in this mass region. New 3 - and 5 - members of the s = +1 octupole band were observed.

148Ce↗
NASA NTRS2023

Vibration Anomaly Indicator in UAVs in presence of Wind

One of the critical factors affecting flight safety of unmanned aerial vehicles (UAVs) is the amount of vibration they are exposed during a flight. For UAVs under remote operation, vehicle stabilization and navigation is typically achieved by estimating its attitude and position using onboard miniature sensors such as accelerometers, gyroscopes, and GPS via an onboard autopilot. Since precise control of the UAV relies heavily on the attitude sensing, the vibration levels need to be as low as possible in order to minimize the signal noise. Incorrect sensor data can lead to uncertain state estimation causing the multirotor to drift from its desired position. Moreover, high vibrations can induce faults in the safety-critical components of the UAV such as its on-board sensors, motors and propellers. Hence, it is important to monitor the vibration levels during a UAV flight. This paper specifically looks into effect of wind on the vibrations recorded by the autopilot system in an octocopter. Using data from experimental flights under varying wind conditions, we aim to classify between a nominal and anomalous vibration level and define a safety metric known as the Vibrational Anomaly Indicator (VAI) for small UAV systems. Further, we will study effect of high vibrations on the inertial measurement unit (IMU) of an octocopter under laboratory set-up and compute the VAI from IMU measurements. Results would demonstrate the utility of VAI as an health indicator for unmanned flights either in presence of winds or from degraded on-board IMU sensor.

Vibration↗
DOE OSTI2025

High-Resolution Photoelectron Spectroscopy of NO3 – Vibrationally Excited Along Its ν3 Mode

The nitrate (NO3) radical has long been the subject of both experimental and theoretical studies due to its complex electronic structure resulting from vibronic interactions between its X̃2A2' and B̃2E' states. In particular, the definite assignment of the fundamental of its degenerate stretching vibration (ν3) is still under debate. Here, we report high-resolution photoelectron spectra of vibrationally pre-excited NO3- using the recently developed IR-cryo-SEVI technique. The anions are excited through infrared (IR) excitation near 1350 cm-1, accessing the ν3 and 2ν3(e') vibrational levels with band centers at 1350.5 and ∼2700 cm-1, respectively. The IR-cryo-SEVI spectrum for 2ν3 pre-excitation shows clear evidence for an intense 321 transition. From the position of this feature (30031 cm-1), the electron affinity of NO3 also determined in this work (31680 cm-1), and the IR excitation energy, we obtain a fundamental frequency of 1051 cm-1 for the ν3 fundamental of the NO3 radical. This assignment and other features in the IR-cryo-SEVI spectra are supported by spectral simulations based on a vibronic Köppel-Domcke-Cederbaum Hamiltonian. The simulations also show that nearly all features in the IR-cryo-SEVI spectra arise because of pseudo-Jahn-Teller coupling between the X̃ and B̃ states of NO3. The results and analysis presented here settle a long-standing controversy regarding the ν3 frequency of NO3.

Anions↗
NASA NTRS1991

Theoretical studies of important processes in planetary and comet atmospheres

The dissociative recombination (DR) of the AB(+) molecular ion with an electron has been shown to be an important component in the detailed interpretation of planetary ionosphere data. A first principles theoretical approach is developed for calculating the DR cross sections and rates for AB(+) molecular ions. The calculations focus on O2(+) and N2(+) DR, and are the first to include the indirect DR mechanism (Ryberg vibrational levels below v = 0 level of ion) for a molecule larger than H2(+). The importance of electron capture width in calculating the cross sections and rates is also examined. Electron capture widths are given for all states of O2 that are of importance to DR (lowest 10 vibrational levels of ion). Knowledge of the details of dissociative recombination will be needed for interpretation of data from future interplanetary and comet atmospheric studies.

Guberman, Steven L.↗
DOE OSTI2020

Multichannel spectral estimation in acoustics: A state-space approach

Spectral estimation is a necessary methodology to analyze the frequency content of noisy data sets especially in acoustic applications. Many spectral techniques have evolved starting with the classical Fourier transform methods based on the well-known Wiener-Khintchine relationship relating the covariance-to-spectral density as a transform pair culminating with more elegant model-based parametric techniques that apply prior knowledge of the data to produce a high-resolution spectral estimate. Multichannel spectral representations are a class of both nonparametric, as well as parametric, estimators that provide improved spectral estimates. In any case, classical nonparametric multichannel techniques can provide reasonable estimates when coupled with peak-peaking methods as long as the signal levels are reasonably high. Furthermore, parametric multichannel methods can perform quite well in low signal level environments even when applying simple peak-picking techniques. In this paper, the performance of both nonparametric (periodogram) and parametric (state-space) multichannel spectral estimation methods are investigated when applied to both synthesized noisy structural vibration data as well as data obtained from a sounding rocket flight. It is demonstrated that for the multichannel problem, state-space techniques provide improved performance, offering a parametric alternative compared to classical methods.

42 ENGINEERING↗
DOE OSTI2024

Valence shell electronically excited states of norbornadiene and quadricyclane

The absolute photoabsorption cross sections of norbornadiene (NBD) and quadricyclane (QC), two isomers with chemical formula C 7 H 8 that are attracting much interest for solar energy storage applications, have been measured from threshold up to 10.8 eV using the Fourier transform spectrometer at the SOLEIL synchrotron radiation facility. The absorption spectrum of NBD exhibits some sharp structure associated with transitions into Rydberg states, superimposed on several broad bands attributable to valence excitations. Sharp structure, although less pronounced, also appears in the absorption spectrum of QC. Assignments have been proposed for some of the absorption bands using calculated vertical transition energies and oscillator strengths for the electronically excited states of NBD and QC. Natural transition orbitals indicate that some of the electronically excited states in NBD have a mixed Rydberg/valence character, whereas the first ten excited singlet states in QC are all predominantly Rydberg in the vertical region. In NBD, a comparison between the vibrational structure observed in the experimental 1 1 B 1 –1 1 A 1 (3sa 1 ← 5b 1 ) band and that predicted by Franck–Condon and Herzberg–Teller modeling has necessitated a revision of the band origin and of the vibrational assignments proposed previously. Similar comparisons have encouraged a revision of the adiabatic first ionization energy of NBD. Simulations of the vibrational structure due to excitation from the 5b 2 orbital in QC into 3p and 3d Rydberg states have allowed tentative assignments to be proposed for the complex structure observed in the absorption bands between ~5.4 and 7.0 eV.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Strong Proton‐Phonon Coupling Drives Fast Ion Transport in Perovskites

Conduction of protons in solids is a cooperative process propelled by phonons, with molecular details obscured by the irregular movements in the thermal bath. It is shown that substitution with Y forms an imaginary phonon mode, instrumental for the function as proton conductor and effectively lowering the activation barrier for proton transport. To untangle the interplay in the exemplary proton conductor BaSn 0.9 Y 0.1 O 3 , its crystallographic structure is determined with high resolution neutron diffractometry and its phonon density of states with density functional theory calculations, experimentally validated by element specific nuclear resonant vibration spectroscopy. Based on phonon analysis, a quantitative transport model is present, which predicts the activation energy and performance by the ratio of ionic radii. Rather than individual vibrational modes, it is the oxygen sub-lattice which exerts its momentum on the protons. The extent of this momentum transfer is governed by the ratio of ionic radii. This model extends the transition state theory by the phonon-phonon interaction and complements the previously proposed idea that lattice dynamics is decisive for proton transport and specifies which properties of the material exactly define the vibration properties.

activation barriers↗
NASA NTRS2013

Monitoring Method and Apparatus Using Asynchronous, One-Way Transmission from Sensor to Base Station

A monitoring system is disclosed, which includes a base station and at least one sensor unit that is separate from the base station. The at least one sensor unit resides in a dormant state until it is awakened by the triggering of a vibration-sensitive switch. Once awakened, the sensor may take a measurement, and then transmit to the base station the measurement. Once data is transmitted from the sensor to the base station, the sensor may return to its dormant state. There may be various sensors for each base station and the various sensors may optionally measure different quantities, such as current, voltage, single-axis and/or three-axis magnetic fields.

Jensen, Scott L.↗
NASA NTRS1985

Topping turbine (103-JAT) rotor instability in 1150-STPD Kellogg ammonia plants

In two of Agrico's three plants, instabilities in the rotor/bearing system have been an ongoing problem. On occasion plant rates, i.e., machine speed, have been restricted in order to limit the exhaust and shaft relative vibration on the 103-JAT to a maximum value of 89 micrometer (0.0035) peak to peak. The purpose is to acquaint one with Agrico's experiences with exhaust end vibration and rotor instabilities on the 103-JAT topping turbine. The final conclusions arrived at were based on: (1) field acquired data both during steady state and transient conditions; (2) computer modeling of the rotor/bearing system; and (3) vibration data taken from a control rotor during a series of test runs in a high speed balancing machine from 0 to 110% of operating speed.

Thomas, R.↗
DOE OSTI2024

Measurement of coherent vibrational dynamics with X-ray Transient Absorption Spectroscopy simultaneously at the Carbon K- and Chlorine L 2,3 - edges

X-ray Transient Absorption Spectroscopy (XTAS) is a powerful probe for ultrafast molecular dynamics. The evolution of XTAS signal is controlled by the shapes of potential energy surfaces of the associated core-excited states, which are difficult to directly measure. Here, we study the vibrational dynamics of Raman activated CCl 4 with XTAS targeting the C 1s and Cl 2p electrons. The totally symmetric stretching mode leads to concerted elongation or contraction in bond lengths, which in turn induce an experimentally measurable red or blue shift in the X-ray absorption energies associated with inner-shell electron excitations to the valence antibonding levels. The ratios between slopes of different core-excited potential energy surfaces (CEPESs) thereby extracted agree very well with Restricted Open-Shell Kohn-Sham calculations. The other, asymmetric, modes do not measurably contribute to the XTAS signal. The results highlight the ability of XTAS to reveal coherent nuclear dynamics involving < 0.01 Å atomic displacements and also provide direct measurement of forces on CEPESs.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

Characterizing Ultrafast Intersystem Crossing Pathways in Molecular Pt Dimers Using Time-Resolved Wide-Angle X-ray Scattering

Vibronic coupling between transition metal charge transfer states is a potential mechanism for enhancing the intersystem crossing (ISC) rate. Vibronic coupling-driven ISC has been observed in Pt­(II) dimer complexes, where the trajectory across excited-state pathways is tuned by atomic displacements via Pt–Pt stretching vibrations. Time-resolved wide-angle X-ray scattering (TR-WAXS) was utilized to quantify the Pt–Pt contraction following metal–metal-to-ligand charge transfer (MMLCT) excitation in Pt dimers with different bridging ligands. Both complexes exhibit Pt–Pt bond formation with a decrease in Pt–Pt distance of ∼ 0.25 Å and coherent vibrational wavepackets (CVWPs) encoded in the Pt–Pt contraction of both dimers. However, the complexes exhibit different time-dependent evolution of their CVWPs. Analysis of interference patterns between different CVWPs is used to track the trajectory across the excited-state surfaces. Furthermore, this work demonstrates that the interference between CVWPs in ultrafast TR-WAXS encodes indirect information regarding electronic excited-states to reveal the Pt dimer bridge-dependent ISC mechanism.

Computational chemistry↗
NASA NTRS1982

Radiative lifetimes and dipole moments of the A 2Sigma/+/, B 2Sigma /+/, and C 2Sigma/+/ states of OH

After describing independent theoretical studies of the eigenfunctions of the X 2Pi and excited A 2Sigma(+), B 2Sigma(+), and C 2Sigma(+) states of OH, results are presented for the transition dipole moments connecting each excited state to the others and to the ground state. The radiative lifetimes derived from calculation of the bound-bound and bound-free vibrational band transition probabilities are compared with measured values, confirming recent measurements of the A 2Sigma(+) and C 2Sigma(+) states but not the lifetimes measured for the B 2Sigma(+) state.

Langhoff, S. R.↗