SEARCH · Engineering Papers

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.

SourceResearch connectionFrom yearThrough year

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

At least 1,099 records · Page 61

All sources NASA NTRS DOE OSTI

NASA NTRS1997

Advanced Technology for Isolating Payloads in Microgravity

One presumption of scientific microgravity research is that while in space disturbances are minimized and experiments can be conducted in the absence of gravity. The problem with this assumption is that numerous disturbances actually occur in the space environment. Scientists must consider all disturbances when planning microgravity experiments. Although small disturbances, such as a human sneeze, do not cause most researchers on earth much concern, in space, these minuscule disturbances can be detrimental to the success or failure of an experiment. Therefore, a need exists to isolate experiments and provide a quiescent microgravity environment. The objective of microgravity isolation is to quantify all possible disturbances or vibrations and then attenuate the transmission of the disturbance to the experiment. Some well-defined vibration sources are: experiment operations, pumps, fans, antenna movements, ventilation systems and robotic manipulators. In some cases, it is possible to isolate the source using simple vibration dampers, shock absorbers and other isolation devices. The problem with simple isolation systems is that not all vibration frequencies are attenuated, especially frequencies less than 0.1 Hz. Therefore, some disturbances are actually emitted into the environment. Sometimes vibration sources are not well defined, or cannot be controlled. These include thermal "creak," random acoustic vibrations, aerodynamic drag, crew activities, and other similar disturbances. On some "microgravity missions," such as the United States Microgravity Laboratory (USML) and the International Microgravity Laboratory (IML) missions, the goal was to create extended quiescent times and limit crew activity during these times. This might be possible for short periods, but for extended durations it is impossible due to the nature of the space environment. On the International Space Station (ISS), vehicle attitude readjustments are required to keep the vehicle in a minimum torque orientation and other experimental activities will occur continually, both inside and outside the station. Since all vibration sources cannot be controlled, the task of attenuating the disturbances is the only realistic alternative. Several groups have independently developed technology to isolate payloads from the space environment. Since 1970, Honeywell's Satellite Systems Division has designed several payload isolation systems and vibration attenuators. From 1987 to 1992, NASA's Lewis Research Center (LeRC) performed research on isolation technology and developed a 6 degree-of-freedom (DOF) isolator and tested the system during 70 low gravity aircraft flight trajectories. Beginning in early 1995, NASA's Marshall Space Flight Center (MSFC) and McDonnell Douglas Aerospace (MDA) jointly developed the STABLE (Suppression of Transient Accelerations By Levitation Evaluation) isolation system. This 5 month accelerated effort produced the first flight of an active microgravity vibration isolation system on STS-73/USML-02 in late October 1995. The Canadian Space Agency developed the Microgravity Vibration Isolation Mount (MIM) for isolating microgravity payloads and this system began operating on the Russian Mir Space Station in May 1996. The Boeing Defense & Space Group, Missiles & Space Division developed the Active Rack Isolation System (ARIS) for isolating payloads in a standard payload rack. ARIS was tested in September 1996 during the STS-79 mission to Mir. Although these isolation systems differ in their technological approach, the objective is to isolate payloads from disturbances. The following sections describe the technologies behind these systems and the different types of hardware used to perform isolation. The purpose of these descriptions is not to detail the inner workings of the hardware but to give the reader an idea of the technology and uses of the hardware components. Also included in the component descriptions is a paragraph detailing some of the advances in isolation technology for that particular component. The final section presents some concluding thoughts and a summary of anticipated advances in research and development for isolating microgravity experiments.

Alhorn, Dean C.↗

DOE OSTI2025

Designing molecular qubits: computational insights into first-row and group 6 transition metal complexes

In the realm of optically addressable qubits, a previously synthesized and characterized Cr( IV ) pseudo-tetrahedral complex, featuring four strongly donating ligands surrounding the chromium center, has demonstrated potential as a qubit candidate. This study proposes analogs of this complex through a metal substitution strategy, extending the investigation to different complexes based on metal centers selected from first-row and Group 6 transition metals. Computational modeling based on multiconfigurational methods CASPT2 and MC-PDFT was utilized to calculate energy gaps between ground and excited electronic spin states, and zero-field splitting parameters. Simulations were applied to each equilibrium geometry and related deformations based on vibrational modes. All results align with previous experimental findings, but also show that qubits based on V and Ti centers could be more electronically stable than the Cr one, suggesting a lower electronic features dependency from their related geometry. In some cases geometrical deformations provide changes in relative energy gaps between triplet and singlet excited state, that could potentially swap, offering a different initialization process, and some inspiration for ligand design based on such deformations. Additionally, this study identifies an unsynthesized Ti( II ) compound as a promising candidate for molecular qubits. This finding highlights the role of computational multireference methods in the rational design of qubit systems.

Sauza-de la Vega, Arturo [Univ. of Chicago, IL (Un↗

NASA NTRS1976

Polyatomic molecule vibrations

Polyatomic molecule vibrations are analyzed as harmonic vibrations along normal coordinates. The energy eigenvalues are found for linear and nonlinear symmetric triatomic molecules for valence bond models of the potential function with arbitrary coupling coefficients; such models can usually be fitted to observed energy levels with reasonably good accuracy. Approximate normal coordinates for the H2O molecule are discussed. Degenerate vibrational modes such as occur in CO2 are analyzed and expressions for Fermi resonance between close-lying states of the same symmetry are developed. The bending modes of linear triatomic molecules are expressed in terms of Laguerre polynomials in cylindrical coordinates as well as in terms of Hermite polynomials in Cartesian coordinates. The effects of large-amplitude bending such as occur in the C3 molecule are analyzed, along with anharmonic effects, which split the usually degenerate bending mode energy levels. Finally, the vibrational frequencies, degeneracies, and symmetry properties of XY3, X2Y2, and XY4 type molecules are discussed.

Source record↗

DOE OSTI2023

Ultrafast vibrational control of organohalide perovskite optoelectronic devices using vibrationally promoted electronic resonance

Vibrational control (VC) of photochemistry through the optical stimulation of structural dynamics is a nascent concept only recently demonstrated for model molecules in solution. Extending VC to state-of-the-art materials may lead to new applications and improved performance for optoelectronic devices. Metal halide perovskites are promising targets for VC due to their mechanical softness and the rich array of vibrational motions of both their inorganic and organic sublattices. Here, we demonstrate the ultrafast VC of FAPbBr 3 perovskite solar cells via intramolecular vibrations of the formamidinium cation using spectroscopic techniques based on vibrationally promoted electronic resonance. The observed short (~300 fs) time window of VC highlights the fast dynamics of coupling between the cation and inorganic sublattice. First-principles modelling reveals that this coupling is mediated by hydrogen bonds that modulate both lead halide lattice and electronic states. Cation dynamics modulating this coupling may suppress non-radiative recombination in perovskites, leading to photovoltaics with reduced voltage losses.

36 MATERIALS SCIENCE↗

NASA NTRS1995

Superconductivity devices: Commercial use of space

The work described in this report covers various aspects of the Rainbow solid-state actuator technology. It is presented in six parts dealing with materials, processing, fabrication, properties and associated phenomena. The Rainbow actuator technology is a relatively new materials development which had its inception in 1992. It consists of a new processing technology for preparing piezoelectric and electrostrictive ceramic materials. It involves a high temperature chemical reduction process which leads to an internal pre-stressing of the oxide wafer, thus the name Rainbow, an acronym for Reduced And INternally Biased Oxide Wafer. Ceramics fabricated by this method produce bending-mode actuator devices which possess several times more displacement and load bearing capacity than present-day benders (unimorphs, bimorphs). It is anticipated that these solid-state, electromechanical actuators which can be used in a number of applications in space such as cryopump motors, anti-vibration active structures, autoleveling platforms, telescope mirror correctors and autofocusing devices. When considering any of these applications, the key to the development of a successful device is the successful development of a ceramic material which can produce maximum displacement per volt input; hence, this initiative involving a solid-state means for achieving unusually high electromechanical displacement can be significant and far reaching. An additional benefit obtained from employing the piezoelectric effect in these actuator devices is the ability to also utilize them as sensors; and, indeed, they can be used as both motor (actuator) and generator (sensor) in multifunction devices.

Haertling, Gene↗

NASA NTRS1995

Nozzle flow with vibrational nonequilibrium

This research concerns the modeling and numerical solutions of the coupled system of compressible Navier-Stokes equations in cylindrical coordinates under conditions of equilibrium and nonequilibrium thermodynamics. The problem considered was the modeling of a high temperature diatomic gas N2 flowing through a converging-diverging high expansion nozzle. The problem was modeled in two ways. The first model uses a single temperature with variable specific heats as functions of this temperature. For the second model we assume that the various degrees of freedom all have a Boltzmann distribution and that there is a continuous redistribution of energy among the various degrees of freedom as the gas passes through the nozzle. Each degree of freedom is assumed to have its own temperature and, consequently, each system state can be characterized by these temperatures. This suggests that formulation of a second model with a vibrational degree of freedom along with a rotational-translation degree of freedom, each degree of freedom having its own temperature. Initially the vibrational degree of freedom is excited by heating the gas to a high temperature. As the high temperature gas passes through the nozzle throat there is a sudden drop in temperature along with a relaxation time for the vibrational degree of freedom to achieve equilibrium with the rotational-translation degree of freedom. That is, we assume that the temperature change upon passing through the throat is so great that the changes in the vibrational degree of freedom occur at a much slower pace and consequently lags behind the rotational-translational energy changes. This lag results in a finite relaxation time. In this context the term nonequilibrium is used to denote the fact that the energy content of the various degrees of freedom are characterized by two temperatures. We neglect any chemical reactions which could also add nonequilibrium effects. We develop the energy equations for the nonequilibrium model from first principles. The resulting equations, which model the nozzle flow, can be expressed in various forms. In most forms the resulting equations are coupled systems of nonlinear partial differential equations subject to certain boundary conditions. To solve the resulting coupled system of nonlinear partial differential equations, several numerical techniques were investigated: (1) the explicit MacCormack method, (2) the explicit-implicit MacCormack method, (3) the method of operator splitting, (4) factorization schemes, and (5) the Steger-Warming scheme.

Heinbockel, J. H.↗

NASA NTRS1995

Ab Initio Studies of Chlorine Oxide and Nitrogen Oxide Species of Interest in Stratospheric Chemistry

The ability of modern state-of-the art ab initio quantum chemical techniques to characterize reliably the gas-phase molecular structure, vibrational spectrum, electronic spectrum, and thermal stability of chlorine oxide and nitrogen oxide species will be demonstrated by presentation of some example studies. In particular the geometrical structures, vibrational spectra, and heats of formation Of ClNO2, CisClONO, and trans-ClONO are shown to be in excellent agreement with the available experimental data, and where the experimental data are either not known or are inconclusive, the ab initio results are shown to fill in the gaps and to resolve the experimental controversy. In addition, ab initio studies in which the electronic spectra and the characterization of excited electronic states of ClONO2, HONO2, ClOOC17 ClOOH, and HOOH will also be presented. Again where available, the ab initio results are compared to experimental observations, and are used to aid in the interpretation of the experimental studies.

Lee, Timothy J.↗

NASA NTRS2020

Desorption Kinetics of O and CO from Graphitic Carbon Surfaces

The desorption of O/CO from graphitic carbon surfaces is investigated using a one-dimensional model describing the adsorbate interactions with the surface phonon bath. The kinetics of desorption are described through the solution of a master equation for the time-dependent population of the adsorbate in an oscillator state, which is modified through thermal fluctuations at the surface. The interaction of the adsorbate with the surface phonons is explicitly captured by using the computed phonon density Of states (PDOS) of the surface. The coupling of the adsorbate with the phonon bath results in the transition of the adsorbate up and down a vibrational ladder. The adsorbate-surface interaction is represented in the model using a Morse potential, which allows for the desorption process to be directly modeled as a transition from bound to free (continuum) state. The PDOS is a property of the material and the lattice; and is highly sensitive to the presence of defects. The effect of etch pits along with random surface defects on the PDOS is considered in the present work. The presence of defects causes a redshift and broadening of the PDOS, which in turn changes the phonon frequency modes available for adsorbate coupling at the surface. Using the realistic PDOS distributions, the phonon-induced desorption (PID) model was used to compute the transition and desorption rates for both pristine and defective systems. Mathissen’s rule is used to compute the phonon relaxation time for pristine and defective systems based on the phonon scattering times for each of the different scattering processes. First, the desorption rates of the pristine system is fitted against the experimental values to obtain the Morse potential parameters for each of the observed adatoms. These Morse potential parameters are used along with the defective PDOS and phonon relaxation time to compute the desorption rates for the defective system. The defective system rates (both transition and desorption) were consistently lower in comparison with the pristine system. The difference between the transition rates is more significant at lower initial states due to higher energy spacing between the levels. In the case of the desorption rates, the difference between the defective and pristine system is more significant at higher temperatures. The desorption rates for each of the system shows an order of magnitude decrease with the strongly bound systems exhibiting the greatest reduction in the desorption rates.

Swaminathan-Gopalan, Krishnan↗

NASA NTRS2003

Unsteady Flowfield in a High-Pressure Turbine Modeled by TURBO

Forced response, or resonant vibrations, in turbomachinery components can cause blades to crack or fail because of the large vibratory blade stresses and subsequent high-cycle fatigue. Forced-response vibrations occur when turbomachinery blades are subjected to periodic excitation at a frequency close to their natural frequency. Rotor blades in a turbine are constantly subjected to periodic excitations when they pass through the spatially nonuniform flowfield created by upstream vanes. Accurate numerical prediction of the unsteady aerodynamics phenomena that cause forced-response vibrations can lead to an improved understanding of the problem and offer potential approaches to reduce or eliminate specific forced-response problems. The objective of the current work was to validate an unsteady aerodynamics code (named TURBO) for the modeling of the unsteady blade row interactions that can cause forced response vibrations. The three-dimensional, unsteady, multi-blade-row, Reynolds-averaged Navier-Stokes turbomachinery code named TURBO was used to model a high-pressure turbine stage for which benchmark data were recently acquired under a NASA contract by researchers at the Ohio State University. The test article was an initial design for a high-pressure turbine stage that experienced forced-response vibrations which were eliminated by increasing the axial gap. The data, acquired in a short duration or shock tunnel test facility, included unsteady blade surface pressures and vibratory strains.

Bakhle, Milind A.↗

DOE OSTI2026

Jahn–Teller distortion controls electron transfer in photoexcited Cu( I ) donor–acceptor systems

The Jahn–Teller distortion (JTD) is a defining structural response to electronic excitation in Cu( I )-based transition metal complexes, yet its role in photoinduced electron transfer (PET) remains largely unexplored. Here, we demonstrate that the JTD governs charge separation (CS) through a vibronically controlled conical intersection in heteroleptic Cu( I ) bisphenanthroline–naphthalene diimide (CuHETPHEN-NDI) donor–acceptor dyads. Using 20-fs broadband transient absorption spectroscopy combined with coherent vibrational wavepacket (CVWP) analysis and quantum chemical calculations, we directly track nuclear motions that steer the system from the metal-to-ligand charge-transfer ( 1 MLCT) state to the CS state. Steric bulkiness of the pendant groups at the 2,9-positions of the phenanthroline ligand systematically slows both JTD and CS. Short-time Fourier transformation and Fourier filtering analyses identify two key vibrational signatures: a low-frequency breathing mode (∼100 cm −1 ) via a bond distance change between Cu and ligated Ns (Cu–N) that modulates the NDI anion absorption and acts as a vibronic coupling coordinate, and a higher-frequency mode (∼313 cm −1 ) that evolves along the PET trajectory. Normal mode analysis and potential energy surface calculations show that the JTD brings the 1 MLCT and CS states into degeneracy, while the Cu–N breathing motion dynamically modulates donor–acceptor electronic coupling to enable ultrafast nonadiabatic electron transfer. Steric hindrance exerted by the groups at the 2,9 positions of the phenanthroline ligands suppresses this vibronic coupling, leading to faster CVWP decoherence for the 313 cm −1 mode and slower CS. These findings unravel JTD-controlled vibronic coupling at conical intersection as a governing factor for CS and provide insight into designing Cu-based photosensitizers by harnessing structural dynamics to control PET.

Kim, Pyosang [Argonne National Laboratory (ANL), A↗

NASA NTRS2001

Development of an Early Warning Fire Detection System using Correlation Spectroscopy

Combustion byproducts are numerous. A few examples of the gaseous byproducts include carbon dioxide, carbon monoxide, hydrogen chloride, hydrogen cyanide and ammonia. For detecting these chemical species, classic absorption spectroscopy has been used for many decades, but the sensitivity of steady-state methods is often unsuitable for the detection of trace compounds at the low levels (parts per million to parts per billion) appropriate for scientific purposes. This is particularly so for monitoring equipment, which must be compact and cost-effective, and which is often subjected to shock, vibration, and other environmental effects that can severely degrade the performance of high-sensitivity spectrometers in an aircraft. Steady-state techniques also suffer from a lack of specificity; the deconvolution of the spectra of complex mixtures is a laborious and error prone process. These problems are exacerbated in remote fiber-optic monitoring where, for practical reasons, the fundamental absorbance region of the spectrum (often between 3 and 8 microns) is inaccessible, and the low-strength, closely spaced, near-infrared overtone absorbance bands must be used. We circumvented these challenges by employing correlation spectroscopy, a variation of modulation spectroscopy.

Goswami, K.↗

DOE OSTI2024

Spectral analysis and kinetic modeling of radioluminescence in air and nitrogen

Here, in this article we present a quantitative analysis of the second positive system of molecular nitrogen and the first negative system of the molecular nitrogen cation excited in the presence of ionizing radiation. Optical emission spectra of atmospheric air and nitrogen surrounding 210 Po sources were measured from 250 to 400 nm. Multi-Boltzmann and non-Boltzmann vibrational distribution spectral models were used to determine the vibrational temperature and vibrational distribution function of the emitting N 2 (C 3 Π u ) and N 2 + (B 2 Σ + u ) states. A zero-dimensional kinetic model, based on the electron energy distribution function (EEDF) and steady-state excitation and de-excitation of N 2 (X 1 Σ + g ), N 2 + (B 2 Σ + u ), N 2 + (X 2 Σ + g ), N 4 + , O 2 + , and N 2 (C 3 Π u , v), was developed for the prediction of the relative spectral intensity of both the N 2 + (B 2 Σ + u → X 2 Σ + g ) emission band and the vibrational bands of N 2 (C 3 Π u → B 3 Π g ) for comparison with the experimental data.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

NASA NTRS1986

Thermospheric production of O(1S) by dissociative recombination of vibrationally excited O2(+)

High spectral resolution line profiles at 5577 A of the nighttime, F-region O(1S) emission measured by the Fabry-Perot interferometer on board the Dynamics Explorer satellite are analyzed using a continuous O(1S) relaxation model. The model is an improvement over the previous model of Killeen and Hays (1981) in that energy loss via elastic collision is considered in addition to the single collision, excitation exchange thermalization process. The results show that the active channel for O(1S) production is capture into the 1Sigma(+)u repulsive state of O2 and that the main contributor to its production is the dissociative recombination of O2(+) ions in vibrational levels v = 1 and 2 in agreement with the quantal calculations of Guberman (1983).

Yee, Jeng-Hwa↗

NASA NTRS1995

Ab Initio Studies of Halogen and Nitrogen Oxide Species of Interest in Stratospheric Chemistry

The ability of modern state-of-the art ab initio quantum chemical techniques to characterize reliably the gas-phase molecular structure, vibrational spectrum, electronic spectrum, and thermal stability of fluorine, chlorine, bromine and nitrogen oxide species will be demonstrated by presentation of some example studies. The ab initio results are shown to be in excellent agreement with the available experimental data, and where the experimental data are either not known or are inconclusive, the theoretical results are shown to fill in the gaps and to resolve experimental controversies. In addition, ab initio studies in which the electronic spectra and the characterization of excited electronic states of halogen oxide species will also be presented. Again where available, the ab initio results are compared to experimental observations, and are used to aid in the interpretation of experimental studies.

Lee, Timothy J.↗

NASA NTRS1995

Ab Initio Studies of Stratospheric Ozone Depletion Chemistry

An overview of the current understanding of ozone depletion chemistry, particularly with regards the formation of the so-called Antarctic ozone hole, will be presented together with an outline as to how ab initio quantum chemistry can be used to further our understanding of stratospheric chemistry. The ability of modern state-of-the art ab initio quantum chemical techniques to characterize reliably the gas-phase molecular structure, vibrational spectrum, electronic spectrum, and thermal stability of fluorine, chlorine, bromine and nitrogen oxide species will be demonstrated by presentation of some example studies. The ab initio results will be shown to be in excellent agreement with the available experimental data, and where the experimental data are either not known or are inconclusive, the theoretical results are shown to fill in the gaps and to resolve experimental controversies. In addition, ab initio studies in which the electronic spectra and the characterization of excited electronic states of halogen oxide species will also be presented. Again where available, the ab initio results are compared to experimental observations, and are used to aid in the interpretation of experimental studies.

Lee, Timothy J.↗

DOE OSTI2021

Quantum-Well Bound States in Graphene Heterostructure Interfaces

We present experimental evidence of electronic and optical interlayer resonances in graphene van der Waals heterostructure interfaces. Using the spectroscopic mode of a low-energy electron microscope (LEEM), we characterized these interlayer resonant states up to 10 eV above the vacuum level. Compared with nontwisted, AB-stacked bilayer graphene (AB BLG), an ≈ 0.2 Å increase was found in the interlayer spacing of 30° twisted bilayer graphene (30°-tBLG). In addition, we used Raman spectroscopy to probe the inelastic light-matter interactions. A unique type of Fano resonance was found around the D and G modes of the graphene lattice vibrations. This anomalous, robust Fano resonance is a direct result of quantum confinement and the interplay between discrete phonon states and the excitonic continuum.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Tip‐Enhanced Imaging and Control of Infrared Strong Light‐Matter Interaction

Optical antenna resonators enable control of light‐matter interactions on the nano‐scale via electron–photon hybrid states in strong coupling. Specifically, mid‐infrared (MIR) nano‐antennas coupled to saturable intersubband transitions in multi‐quantum‐well (MQW) semiconductor heterostructures allow for the coupling strength to be tuned through antenna resonance and field intensity. Here, in this study, tip‐enhanced nano‐scale variation of antenna‐MQW coupling across the antenna is demonstrated, with a spatially‐dependent coupling strength $g_{\textrm{aq}}$ varying from 73 (strong coupling) to 24 cm -1 (weak coupling). This behavior is modeled based on the spatially dependent local constructive and destructive interference between tip and antenna fields. Using a quantum‐mechanical density‐matrix model of the MQW system with its designed values of transition dipole moment, doping density, and population decay time, the picosecond IR pulse coupling to intersubband transitions and the associated tip induced strong‐field saturation effects are described. These results present a new regime of nonlinear IR light‐matter control based on the dynamic manipulation of quantum hybrid states on the nanoscale and in the infrared, with a perspective regarding extension to molecular vibrations.

Wang, Yueying↗

DOE OSTI2023

Sum frequency generation (SFG) microscopy analysis of cellulose microfibrils in Physcomitrium patens gametophore leaf

Physcomitrium patens is a good model system to study the structure and function relationships of cellulose synthase (CESA) proteins since the life cycle of moss is short and genetic modification is relatively easy. Here, we report a microscopic sum frequency generation (SFG) vibrational spectroscopy analysis of P. patens leaves in a never-dried and fully hydrated state. Using imaging-SFG spectroscopy, cellulose microfibril (CMF) organization in the midrib, laminar, and marginal regions of the gametophore leaf were analyzed separately. The azimuth angle dependence of SFG signals showed that CMFs in the thick stereid cell walls in the midrib are highly aligned along the microfibril angle of ~ 30° with respect to the midrib axis. CMFs in the marginal cell walls also are preferentially tilted toward the longitudinal axis of leaf with the characteristic features of secondary cell walls. On the other hand, CMFs in the lamina cell walls have no preferential orientation and their SFG intensity is low, which is consistent with the primary cell wall property. Finally, the thick walls and highly aligned CMFs in the midrib and marginal cells of P. patens leaves are consistent with their support function.

59 BASIC BIOLOGICAL SCIENCES↗