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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 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
NASA NTRS2018

Global Ecosystem Dynamics Investigation (GEDI) Structural Verification Unit (SVU) Vibration Test

This presentation describes the vibration test campaign of the Structural Verification Unit for the Global Ecosystem Dynamics Investigation (GEDI) mission The Structural Verification Unit test campaign served multiple purposes including the qualification of the instrument primary structure, verification of the structure's stiffness, Aperture Control Mechanism assembly level verification, and validation of the control approach for protoflight instrument vibration testing. Testing included three axes of sine burst, random, and sine vibration excitation. This test sequence required a high number of response instrumentation sensors that included tri-axial accelerometers and tri-axial force gauges. Multiple response limiting methods that included acceleration, force, and moment measurements were used to ensure the safety of the flight hardware. The lessons and specific test details learned on the structural verification unit test campaign will reduce test risks for the upcoming instrument-level vibration tests.

Structural Verification Unit↗
NASA NTRS2019

Combined Qualification Vibration Testing and Fixed Base Modal Testing Utilizing a Fixed Based Correction Method

Vibration testing spaceflight hardware is a vital, but time consuming and expensive endeavor. Traditionally modal tests are performed at the component, subassembly, or system level, preferably free-free with mass loaded interfaces or fixed base on a seismic mass to identify the fundamental structural dynamic (modal) characteristics. Vibration tests are then traditionally performed on single-axis slip tables at qualification levels that envelope the maximum predicted flight environment and workmanship in order to verify the spaceflight hardware can survive its flight environment. These two tests currently require two significantly different test setups, facilities, and ultimately reconfiguration of the spaceflight hardware. The vision of this research is to show how traditional fixed-base modal testing can be accomplished using vibration qualification testing facilities, which not only streamlines testing and reduces test costs, but also opens up the possibility of performing modal testing to untraditionally high excitation levels that provide for test-correlated finite element models to be more representative of the spaceflight hardware's response in a flight environment. This paper documents the first steps towards this vision, which is the comparison of modal parameters identified from a traditional fixed-based modal test performed on a modal floor and those obtained by utilizing a fixed based correction method with a large single-axis electrodynamic shaker driving a slip table supplemented with additional small portable shakers driving on the slip table and test article. To show robustness of this approach, the test article chosen is a simple linear weldment, whose mass, size, and modal parameters couple well with the dynamics of the shaker/slip table. This paper will show that all dynamics due to the shaker/slip table were successfully removed resulting in true fixed-base modal parameters, including modal damping, being successfully extracted from a traditional style base-shake vibration test setup.

Base-Shake↗
DOE OSTI2026

Concordant Mode Approach (CMA): Vibrational Analysis of New and Upgraded Intermolecular Benchmarks for Noncovalent Bonding

The Concordant Mode Approach (CMA) is a novel method that offers tremendous potential for increasing the system size and the level of theory attainable in quantum chemical computations of molecular vibrational frequencies. To investigate the extension of CMA to intermolecular vibrations, computations with coupled cluster singles and doubles with perturbative triples theory [CCSD(T)] using two augmented correlation-consistent polarized-valence triple-ζ basis sets (aug-cc-pVTZ or h-aug-ccpVTZ) were performed on 17 prototypical loosely bound complexes of hydrogen-bonded, dispersion, and mixed character. These Level A results provide new and upgraded benchmarks for noncovalent bonding and a severe test for CMA vibrational analyses. The Level A target frequencies were recovered remarkably well using second-order Møller−Plesset perturbation theory (MP2) with h-aug-cc-pVTZ for generating the underlying (Level B) normal modes of the CMA scheme. Employing this Level B within the lowest-rung CMA-0A method reproduces the 435 benchmark frequencies with a mean absolute error (MAE) of 0.23 cm −1 and a corresponding standard deviation (σ) of 0.84 cm −1 ; strikingly, the corresponding subset of 106 interfragment frequencies exhibits MAE = 0.34 cm −1 and σ = 0.90 cm −1 . Subsequent application of the higher-rung CMA-2A scheme eliminates all outliers and reduces the overall MAE to a minuscule 0.08 cm −1 with the inclusion of only 3.0% of the off-diagonal couplings not accounted for by CMA-0A. Accordingly, the highly efficient CMA methodology proves to be robust even for vibrations on flat potential energy surfaces.

Aromatic compounds↗
DOE OSTI2024

Controlling Vibronic Coupling in Chlorophyll Proteins: The Effects of Excitonic Delocalization and Vibrational Localization

Vibrational-electronic (vibronic) coupling plays a critical role in excitation energy transfer in molecular aggregates and pigment-protein complexes (PPCs). But the interplay between excitonic delocalization and vibronic interactions is complex, often leaving even qualitative questions as to what conceptual framework (e.g., Redfield versus Forster theory) should be used to interpret experimental results. To shed light on this issue, we report here on the interplay between excitonic delocalization and vibronic coupling in site-directed mutants of the water soluble chlorophyll protein (WSCP), as reflected in 77 K fluorescence spectra. Experimentally, we find that in PPCs where excitonic delocalization is disrupted (either by mutagenesis or heterodimer formation), the relative intensity of the vibrational sideband (VSB) in fluorescence spectra is suppressed by up to 37% compared to the native protein. Furthermore, numerical simulations reveal that this effect results from the localization of high-frequency vibrations in the coupled system; while excitonic delocalization suppresses the purely electronic transition due to H-aggregate-like dipole-dipole interference, high-frequency vibrations are unaffected, leading to a relative enhancement of the VSB. By comparing VSB intensities of PPCs both in the presence and absence of excitonic delocalization, we extract a set of “local” Huang-Rhys (HR) factors for Chl a in WSCP. More generally, our results suggest a significant role for geometric effects in controlling energy-transfer rates (which depend sensitively on absorption/fluorescence line shapes) in molecular aggregates and PPCs.

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

Signatures of Antisymmetric Vibrations in the Ultrafast Dynamics of Quadrupolar Dyes

Antisymmetric molecular vibrations are central to ultrafast, nonadiabatic photophysical and photochemical processes such as conical intersection dynamics, Herzberg–Teller couplings and, potentially, singlet fission. Direct spectroscopic identification of such vibrations is, however, challenging, since they are typically Raman inactive and affect optical transitions only weakly. Here, we report experimental signatures of vibronic couplings to a high-frequency antisymmetric vibration in the excited state dynamics of a quasi-quadrupolar molecule by ultrafast two-dimensional electronic spectroscopy (2DES). The early time, sub-50 fs 2DES maps reveal an asymmetric peak pattern with characteristic low-energy cross-peaks. We show that these peaks arise from stimulated emission transitions from an anharmonic, double-minimum excited state potential energy surface formed by vibronic coupling to a high-frequency antisymmetric mode. Simulations based on a phenomenological essential state model support the results. Our findings offer a new approach for identifying antisymmetric vibrations in ultrafast 2DES and track excited state wavepacket motion before relaxation washes out the spectra.

36 MATERIALS SCIENCE↗
DOE OSTI2025

AI-powered exploration of molecular vibrations, phonons, and spectroscopy

The vibrational dynamics of molecules and solids play a critical role in defining material properties, particularly their thermal behaviors. However, theoretical calculations of these dynamics are often computationally intensive, while experimental approaches can be technically complex and resource-demanding. Recent advancements in data-driven artificial intelligence (AI) methodologies have substantially enhanced the efficiency of these studies. This review explores the latest progress in AI-driven methods for investigating atomic vibrations, emphasizing their role in accelerating computations and enabling rapid predictions of lattice dynamics, phonon behaviors, molecular dynamics, and vibrational spectra. Key developments are discussed, including advancements in databases, structural representations, machine-learning interatomic potentials, graph neural networks, and other emerging approaches. Compared to traditional techniques, AI methods exhibit transformative potential, dramatically improving the efficiency and scope of research in materials science. The review concludes by highlighting the promising future of AI-driven innovations in the study of atomic vibrations.

Han, Bowen [Oak Ridge National Laboratory (ORNL), ↗
DOE OSTI2024

Vibrational properties of heme-nitrosoalkane complexes in comparison with those of their HNO analogs, and reactivity studies towards nitric oxide and Lewis acids

C-Nitroso compounds (RNO, R = alkyl and aryl) are byproducts of drug metabolism and bind to heme proteins, and their heme-RNO adducts are isoelectronic to ferrous nitroxyl (NO-/HNO) complexes. Importantly, heme-HNO compounds are key intermediates in the reduction of NO to N 2 O and nitrite to ammonium in the nitrogen cycle. Ferrous heme-RNO complexes act as stable analogs of these species, potentially allowing for the investigation of the vibrational and electronic properties of unstable heme-HNO intermediates. In this paper, a series of six-coordinate ferrous heme-RNO complexes (where R = iPr and Ph) were prepared using the TPP 2- and 3,5-Me-BAFP 2- co-ligands, and tetrahydrofuran, pyridine, and 1-methylimidazole as the axial ligands (bound trans to RNO). These complexes were characterized using different spectroscopic methods and X-ray crystallography. The complex [Fe(TPP)(THF)(iPrNO)] was further utilized for nuclear resonance vibrational spectroscopy (NRVS), allowing for the detailed assignment of the Fe–N(R)O vibrations of a heme-RNO complex for the first time. The vibrational properties of these species were then correlated with those of their HNO analogs, using DFT calculations. Our studies support previous findings that RNO ligands in ferrous heme complexes do not elicit a significant trans effect. In addition, the complexes are air-stable, and do not show any reactivity of their RNO ligands towards NO. So although ferrous heme-RNO complexes are suitable structural and electronic models for their HNO analogs, they are unsuitable to model the reactivity of heme-HNO complexes. We further investigated the reaction of our heme-RNO complexes with different Lewis acids. Here, [Fe(TPP)(THF)(iPrNO)] was found to be unreactive towards Lewis acids. In contrast, [Fe(3,5-Me-BAFP)(iPrNO) 2 ] is reactive towards all of the Lewis acids investigated here, but in most cases the iron center is simply oxidized, resulting in the loss of the iPrNO ligand. In the case of the Lewis acid B 2 (pin) 2 , the reduced product [Fe(3,5-Me-BAFP)(iPrNH 2 )(iPrNO)] was identified by X-ray crystallography.

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

Distinct vibrational motions promote disparate excited-state decay pathways in cofacial perylenediimide dimers

A complex interplay of structural, electronic, and vibrational degrees of freedom underpins the fate of molecular excited states. Organic assemblies exhibit a myriad of excited-state decay processes, such as symmetry-breaking charge separation (SB-CS), excimer (EX) formation, singlet fission, and energy transfer. Recent studies of cofacial and slip-stacked perylene-3,4:9,10-bis(dicarboximide) (PDI) multimers demonstrate that slight variations in core substituents and H- or J-type aggregation can determine whether the system follows an SB-CS pathway or an EX one. However, questions regarding the relative importance of structural properties and molecular vibrations in driving the excited-state dynamics remain. Here, we use a combination of two-dimensional electronic spectroscopy, femtosecond stimulated Raman spectroscopy, and quantum chemistry computations to compare the photophysics of two PDI dimers. The dimer with 1,7-bis(pyrrolidin-1′-yl) substituents (5PDI2) undergoes ultrafast SB-CS from a photoexcited mixed state, while the dimer with bis-1,7-(3′,5′-di-t-butylphenoxy) substituents (PPDI2) rapidly forms an EX state. Examination of their quantum beating features reveals that SB-CS in 5PDI2 is driven by the collective vibronic coupling of two or more excited-state vibrations. In contrast, we observe signatures of low-frequency vibrational coherence transfer during EX formation by PPDI2, which aligns with several previous studies. We conclude that key electronic and structural differences between 5PDI2 and PPDI2 determine their markedly different photophysics.

Chemistry↗
DOE OSTI2025

Tunable phase-change metasurfaces coupled with mid-infrared molecular vibrations

Chiral optical metasurfaces have emerged as a promising platform in coupling with molecular vibrational fingerprints through the enhanced light-matter interaction under different circularly polarized light illumination. Here, this work reports the mode coupling between the mid-infrared phonon vibrations of polymethyl methacrylate (PMMA) molecules and the thermally tunable chiral metasurfaces based on the phase-change material Ge₂Sb₂Te₅ (GST-225). Phase-change chiral metasurfaces with high circular dichroism (CD) in absorption and tunable plasmonic resonance in the frequency range of 48–56 THz are demonstrated, which covers the phonon vibrational frequency of PMMA molecules at 52 THz. The mode splitting features are observed in the absorption and CD spectra when the metasurface resonance is tuned across the phonon vibrational frequency of PMMA molecules during the phase transition of GST-225. The underlying mechanism of molecule-metasurface coupling is further revealed by studying the electric field and power loss density distributions of the phonon–plasmon coupled modes under both left-handed and right-handed circularly polarized (LCP and RCP) light. The demonstrated results show the potential of dynamically tunable chiral metasurfaces for the applications in label-free molecular sensing, biomedical diagnostics, thermal imaging, and mid-infrared photonics.

Tang, Haotian [Missouri Univ. of Science and Techn↗
DOE OSTI2025

Simultaneous imaging of vibrational, rotational, and electronic wave-packet dynamics in a triatomic molecule

Light-induced molecular dynamics often involve the excitation of several electronic, vibrational, and rotational states. Since the ensuing electronic and nuclear motion determines the pathways and outcomes of photoinduced reactions, our ability to monitor and understand these dynamics is crucial for molecular physics, physical chemistry, and photobiology. However, characterizing this complex motion represents a significant challenge when different degrees of freedom are strongly coupled. In this Letter, we demonstrate how the interplay between vibrational, rotational, and electronic degrees of freedom governs the evolution of molecular wave packets in the low-lying states of strong-field-ionized sulfur dioxide. Using time-resolved Coulomb explosion imaging (CEI) and quantum mechanical wave packet simulations, we directly map the bending vibrations of the molecule, show how the vibrational wave packet is influenced by molecular alignment, and elucidate the consequences of nuclear motion for the coupling between the two lowest electronic states of the cation. Furthermore, our results demonstrate that multicoincident CEI can be an efficient experimental tool for characterizing coupled electronic and nuclear motion in polyatomic molecules.

Atomic & molecular processes in external fields↗
DOE OSTI2024

Vibrational Cooper minima used to verify the dissociation pathway induced by a short intense laser pulse

Vibrational Cooper minima due to weak dipole coupling were previously observed in strong-field dissociation of H 2⁡ + as minima in the kinetic-energy-release (KER) spectrum [McKenna et al., Phys. Rev. Lett. 103, 103006 (2009)]. We demonstrate in two independent experiments that these vibrational Cooper minima occur more generally and can be used as “fingerprints” to identify the final electronic state in the dissociation pathway. In the first experiment, we show the wavelength dependence of the vibrational Cooper minima observed in the KER spectrum of O 2⁢ + dissociation induced by 396- and 264-nm photons. These minima appear at the locations predicted by our first-order perturbation-theory calculations. In the second experiment, a delay-dependent KER spectrum is obtained from O 2 using an ionizing pump and a dissociating probe, then Fourier-transformed to generate a spin-rotation quantum beat spectrum of O 2 ⁢+ . As a result, this spectrum shows vibrational Cooper minima at the expected locations, confirming their presence in another observable. In this case, these minima are used to identify the dissociation pathway.

Molecular dissociation↗
NASA NTRS1969

Mossbauer vibration calibration systems evaluated

Mossbauer effect vibration calibrator measures the velocity of high frequency, low amplitude vibration at various velocity and frequency ranges. It contains a highly precise calibrations standard unit and a vibration measuring system and may be applied to ultrafine testing and calibrating prezoelectric shakers, and vibration transducers.

Hobbs, J. V.↗
NASA NTRS1971

Wind tunnel balance system for determination of wind-induced vibrations of a rigid shuttle model in the launch configuration

A wind tunnel balance system was designed to determine the wind-induced vibrations of a space shuttle model. The balance utilizes a flexible sting mounting in conjunction with a geometrically scaled rigid model. Bending and torsional displacements are determined through strain-gauge-instrumented spring bar mechanisms. The natural frequency of the string-model system can be varied continuously throughout the expected scaled frequency range of the shuttle vehicle while a test is in progress by the use of moveable riders on the spring bar mechanism. Through the use of a frequency analyzer, the output can be used to determine troublesome vibrational frequencies. A dimensional analysis of the wind-induced vibration problem is also presented which suggests a test procedure. In addition a computer program for analytical studies of the forced vibration problem is presented.

Source record↗
NASA NTRS1972

Design, fabrication and testing of two electrohydraulic vibration isolation systems for helicopter environments

Two electrohydraulic vibration isolation systems were designed and fabricated to reduce the vertical vibrations transmitted to the XH-51N research helicopter cabin at the blade passage frequency (18 Hz) and its first harmonic (36 Hz). Hydraulic power and electrical control are provided to two separate servoactuators from a common power supply and control electronics package located behind the pilot's seat. One servoactuator is installed between the cabin and fuselage and replaces an existing passive spring. A second servoactuator is mounted between the existing seat and cabin floor. Both servoactuators incorporate a mechanical failsafe design. The control electronics circuitry provides automatic tracking of the blade passage frequency. Results of laboratory, environmental and ground vibration tests employing an XH-51A stripped down helicopter fuselage show that the active cabin isolator reduces the vertical vibrations transmitted from the fuselage attachment point to the cabin attachment point at 18 and 36 Hz (or as an alternative, 6 Hz) by better than 90 percent.

Allen, R. E.↗
NASA NTRS1972

Free in-plane vibration of circular arches.

Numerical data are presented for the natural frequencies and modes of vibration of hinged and fixed, uniform, circular arches vibrating in their own plane, and the effects of the various parameters affecting the response are analyzed. It is shown that the vibrational modes may be almost purely flexural, or almost purely extensional, or the extensional and flexural actions may be strongly coupled. The conditions of occurrence of each type of behavior are defined, and simple approximate formulas are derived; using these formulas, the free vibrational characteristics of arches may be estimated to a satisfactory degree of accuracy for most practical applications. The approach used to derive the approximate formulas may also be applied to arches having other boundary conditions, shapes, or distributions of stiffness and mass.

Veletsos, A. S.↗
NASA NTRS1973

Relaxation of the V = 4,5,6,7, Sigma g/+/ vibrational levels of carbon monoxide studied by laser absorption.

The vibrational relaxation of individual vibration rotation levels of carbon monoxide behind incident shock waves of carbon monoxide has been studied by the method of laser absorption. For the particular vibrational states (V = 4 to 7) and temperature range (2500 to 5500 K) studied, it is concluded that the characteristic relaxation times are in excellent agreement with those obtained via previous measurements of 'bulk' gas properties. Further, the data furnish strong corroboration of the idea that the individual levels are in Boltzmann vibrational equilibrium during the relaxation process.

Chackerian, C., Jr.↗
NASA NTRS1974

Insulation of nonlinear and random vibrations in the mining industry

The insulation of nonlinear and random vibrations is considered for some ore preparing and sorting implements: rotary crushers, resonance screens, hammer mills, etc. The appearance of subharmonic vibrations is analyzed, and the conditions for their appearance are determined. A method is given for calculating the insulation of these vibrations by means of elastic elements made of rubber. The insulation of the random vibrations produced by Symons crushers is calculated by determining the transmissability and deformation of the insulation system for a narrow band random response.

Zeveleanu, C.↗
NASA NTRS1974

Vibration and recoil control of pneumatic hammers

Vibration sources are described for pneumatic hammers used in the mining industry (pick hammers), in boiler shops (riveting hammers), etc., bringing to light the fact that the principal vibration source is the variation in air pressure inside the cylinder. The present state of the art of vibration control of pneumatic hammers as it is practiced abroad, and the solutions adopted for this purpose, are discussed. A new type of pneumatic hammer with a low noise and vibration level is presented.

Constantinescu, I. N.↗