Search NASA⌕ Search

SEARCH · Search NASA

Results for “MOLECULAR OSCILLATION”

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.

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

At least 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
NASA NTRS1980

The g-modes of white dwarfs

The neutral g-modes of a degenerate fluid at zero temperature are analyzed. The g-modes of a degenerate fluid at finite but small temperatures are then expanded in terms of those of the zero temperature fluid. For nonrelativistic degenerate fluids it is found that (1) the g-eigenvalues are proportional to T mu(6)sub e mu(-1)sub i, where T is the internal temperature of the fluid, mu sub e and mu sub i are the mean molecular weights of electrons and ions, respectively; (2) the ion pressure is solely responsible for driving the g-modes. For white dwarfs of about a solar mass, the periods of the g-oscillations are in the range of a few hundredths of seconds.

Sobouti, Y.↗
NASA NTRS1995

Second International Workshop on Harmonic Oscillators

The Second International Workshop on Harmonic Oscillators was held at the Hotel Hacienda Cocoyoc from March 23 to 25, 1994. The Workshop gathered 67 participants; there were 10 invited lecturers, 30 plenary oral presentations, 15 posters, and plenty of discussion divided into the five sessions of this volume. The Organizing Committee was asked by the chairman of several Mexican funding agencies what exactly was meant by harmonic oscillators, and for what purpose the new research could be useful. Harmonic oscillators - as we explained - is a code name for a family of mathematical models based on the theory of Lie algebras and groups, with applications in a growing range of physical theories and technologies: molecular, atomic, nuclear and particle physics; quantum optics and communication theory.

Han, Daesoo↗
DOE OSTI2024

Stochastic modeling of x-ray superfluorescence

An approach to modeling the dynamics of x-ray amplified spontaneous emission and superfluorescence, the phenomenon of collective x-ray emission initiated by intense pulses of x-ray free-electron lasers, is developed based on stochastic partial differential equations. The equations are derived from first principles, and the relevant approximations, derivation steps, and extensions specific to stimulated x-ray emission are presented. The resulting equations take the form of three-dimensional generalized Maxwell-Bloch equations augmented with noise terms for both field and atomic variables. The derived noise terms possess specific correlation properties that enable the correct reconstruction of spontaneous emission. Consequently, the developed theoretical formalism is universally suitable for describing all stages of stimulated x-ray emission: spontaneous emission, amplified spontaneous emission, and superfluorescence. Here, we present numerical examples that illustrate various properties of the emitted field, including spatiotemporal coherence and spectral-angular and polarization characteristics. We anticipate that the proposed theoretical framework will establish a robust foundation for interpreting measurements in stimulated x-ray emission spectroscopy, modeling x-ray laser oscillators, and describing other experiments leveraging x-ray superfluorescence.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Probing C–I bond fission in the UV photochemistry of 2-iodothiophene with core-to-valence transient absorption spectroscopy

The UV photochemistry of small heteroaromatic molecules serves as a testbed for understanding fundamental photo-induced chemical transformations in moderately complex compounds, including isomerization, ring-opening, and molecular dissociation. Here, a combined experimental-theoretical study of 268 nm UV light-induced dynamics in 2-iodothiophene (C 4 H 3 IS) is performed. The dynamics are experimentally monitored with a femtosecond extreme ultraviolet (XUV) probe that measures iodine N-edge 4d core-to-valence transitions. Experiments are complemented by density functional theory calculations of both the pump-pulse induced valence excitations and the XUV probe-induced core-to-valence transitions. Possible intramolecular relaxation dynamics are investigated by ab initio molecular dynamics simulations. Furthermore, gradual absorption changes up to ~0.5 to 1 ps after excitation are observed for both the parent molecular species and emerging iodine fragments, with the latter appearing with a characteristic rise time of 160 ± 30 fs. Comparison of spectral intensities and energies with the calculations identifies an iodine dissociation pathway initiated by a predominant π → π* excitation. In contrast, initial excitation to a nearby n ⟂ → σ* state appears unlikely based on a significantly smaller oscillator strength and the absence of any corresponding XUV absorption signatures. Excitation to the π → π* state is followed by contraction of the C–I bond, enabling a nonadiabatic transition to a dissociative π→σ C-I * state. For the subsequent fragmentation, a relatively narrow bond-length region along the C–I stretch coordinate between 230 and 280 pm is identified, where the transition between the parent molecule and the thienyl radical + iodine atom products becomes prominent in the XUV spectrum due to rapid localization of two singly occupied molecular orbitals on the two fragments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Mapping the Temperature-dependent and network site-specific onset of spectral diffusion at the surface of a water cluster cage

We explore the kinetic processes that sustain equilibrium in a microscopic, finite system. This is accomplished by monitoring the spontaneous, time-dependent frequency evolution (the frequency autocorrelation) of a single OH oscillator, embedded in a water cluster held in a temperature-controlled ion trap. The measurements are carried out by applying two-color, IR-IR photodissociation mass spectrometry to the D3O+?(HDO)(D2O)19 isotopologue of the “magic number” protonated water cluster, H+?(H2O)21. The OH group can occupy any one of the five spectroscopically distinct sites in the distorted pentagonal dodecahedron cage structure. The OH frequency is observed to evolve over tens of milliseconds in the temperature range (90-120 K). Starting at 100 K, large “jumps” are observed between two OH frequencies separated by ~300 cm-1 indicating migration of the OH group from the bound OH site at 3350 cm-1 to the free position at 3686 cm-1. Increasing the temperature to 110 K leads to partial interconversion among many sites. All sites are observed to interconvert at 120 K such that the distribution of the unique OH group among them adopts the form one would expect for a canonical ensemble. The spectral dynamics displayed by the clusters thus offer an unprecedented view into the molecular-level processes that drive spectral diffusion in an extended network of water molecules.

Yang, Nan↗
NASA NTRS2002

Effect of surface roughness on liquid property measurements using mechanically oscillating sensors

The resonant frequency and quality factor Q of a liquid immersed magnetoelastic sensor are shown to shift linearly with the liquid viscosity and density product. Measurements using different grade oils, organic chemicals, and glycerol-water mixtures show that the surface roughness of the sensor in combination with the molecular size of the liquid play important roles in determining measurement sensitivity, which can be controlled through adjusting the surface roughness of the sensor surface. A theoretical model describing the sensor resonant frequency and quality factor Q as a function of liquid properties is developed using a novel equivalent circuit approach. Experimental results are in agreement with theory when the liquid molecule size is larger than the average surface roughness. However, when the molecular size of the liquid is small relative to the surface roughness features molecules are trapped, and the trapped molecules act both as a mass load and viscous load; the result is higher viscous damping of the sensor than expected. c2002 Elsevier Science B.V. All rights reserved.

Non-NASA Center↗
NASA NTRS1992

Radiative instabilities and 1000 second fluctuations in astrophysical masers

A stability analysis for small (linear) perturbations is presented for the radiation in astrophysical masers treated in the usual, linear maser approximation. Instabilities that oscillate with a period of about L/c, where L is the length of the maser are found. They occur (1) when the maser is partly but not heavily saturated, (2) when the decay rate Gamma for the molecular states is near c/L, and (3) when the product of the brightness temperature T sub 0 of the incident radiation and the angle for the beaming is less than a critical value that depends upon the particular masing transition. A fourth parameter, the fractional inversion in the pumping multiplied by (T sub 0/frequency), determines the importance of spontaneous emission which can eliminate the instabilities. These instabilities are a likely cause for the fluctuations in the radiation from the 18 cm OH masers that have been reported to occur on time scales as short as 1000 s. The calculations are applicable to other types of astrophysical masers as well, and suggest that spontaneous emission will prevent similar instabilities in the H2O and SiO masers.

Scappaticci, Gerardo A.↗
NASA NTRS2008

Gaseous Surrogate Hydrocarbons for a Hifire Scramjet that Mimic Opposed Jet Extinction Limits for Cracked JP Fuels

This paper describes, first, the top-down methodology used to define simple gaseous surrogate hydrocarbon (HC) fuel mixtures for a hypersonic scramjet combustion subtask of the HiFIRE program. It then presents new and updated Opposed Jet Burner (OJB) extinction-limit Flame Strength (FS) data obtained from laminar non-premixed HC vs. air counterflow diffusion flames at 1-atm, which follow from earlier investigations. FS represents a strain-induced extinction limit based on cross-section-average air jet velocity, U(sub air), that sustains combustion of a counter jet of gaseous fuel just before extinction. FS uniquely characterizes a kinetically limited fuel combustion rate. More generally, Applied Stress Rates (ASRs) at extinction (U(sub air) normalized by nozzle or tube diameter, D(sub n or t) can directly be compared with extinction limits determined numerically using either a 1-D or (preferably) a 2-D Navier Stokes simulation with detailed transport and finite rate chemistry. The FS results help to characterize and define three candidate surrogate HC fuel mixtures that exhibit a common FS 70% greater than for vaporized JP-7 fuel. These include a binary fuel mixture of 64% ethylene + 36% methane, which is our primary recommendation. It is intended to mimic the critical flameholding limit of a thermally- or catalytically-cracked JP-7 like fuel in HiFIRE scramjet combustion tests. Our supporting experimental results include: (1) An idealized kinetically-limited ASR reactivity scale, which represents maximum strength non-premixed flames for several gaseous and vaporized liquid HCs; (2) FS characterizations of Colket and Spadaccini s suggested ternary surrogate, of 60% ethylene + 30% methane + 10% n-heptane, which matches the ignition delay of a typical cracked JP fuel; (3) Data showing how our recommended binary surrogate, of 64% ethylene + 36% methane, has an identical FS; (4) Data that characterize an alternate surrogate of 44% ethylene + 56% ethane with identical FS and nearly equal molecular weights; this could be useful when systematically varying the fuel composition. However, the mixture liquefies at much lower pressure, which limits on-board storage of gaseous fuel; (5) Dynamic Flame Weakening results that show how oscillations in OJB input flow (and composition) can weaken (extinguish) surrogate flames up to 200 Hz, but the weakening is 2.5x smaller compared to pure methane; and finally, (6) FS limits at 1-atm that compare with three published 1-D numerical OJB extinction results using four chemical kinetic models. The methane kinetics generally agree closely at 1-atm, whereas, the various ethylene models predict extinction limits that average ~ 45% high, which represents a significant problem for numerical simulation of surrogate-based flameholding in a scramjet cavity. Finally, we continue advocating the FS approach as more direct and fundamental for assessing idealized scramjet flameholding potentials than measurements of "unstrained" premixed laminar burning velocity or blowout in a Perfectly Stirred Reactor.

Pellett, Gerald L.↗
DOE OSTI2022

Charge-Transfer Luminescence in a Molecular Donor–Acceptor Complex: Computational Insights

Donor–acceptor molecular complexes are a popular class of materials utilizing charge-transfer states for practical applications. A recent class of donor–acceptor dyads based on the fluorescent BODIPY functionalized with triphenylamine (TPA) shows the peculiar property of dual fluorescence. It is hypothesized that instead of the sensitized charge-transfer state being optically dark, it provides an additional bright radiative pathway. In this study, we use time-dependent density functional theory to characterize the energetic alignment of excitonic and charge-transfer states in a BODIPY-TPA molecular complex. We observe that using a long-range exchange corrected functional in combination with state-specific solvation scheme gives a qualitatively correct alignment of the exciton and charge-transfer states and an enhancement in oscillator strength for the equilibrium solvated charge-transfer state, in agreement with experiment. Furthermore, this work provides rationalization of charge-transfer state emission and provides a foundation to explore charge-transfer using ab initio excited-state nonadiabatic dynamics.

36 MATERIALS SCIENCE↗
DOE OSTI2020

GaN/AlGaN 2DEGs in the quantum regime: Magneto-transport and photoluminescence to 60 tesla

Here, using high magnetic fields up to 60 T, we report magneto-transport and photoluminescence (PL) studies of a two-dimensional electron gas (2DEG) in a GaN/AlGaN heterojunction grown by molecular-beam epitaxy. Transport measurements demonstrate that the quantum limit can be exceeded (Landau level filling factor v <1) and show evidence for the v =2/3 fractional quantum Hall state. Simultaneous optical and transport measurements reveal synchronous quantum oscillations of both the PL intensity and the longitudinal resistivity in the integer quantum Hall regime. PL spectra directly reveal the dispersion of occupied Landau levels in the 2DEG and, therefore, the electron mass. These results demonstrate the utility of high (pulsed) magnetic fields for detailed measurements of quantum phenomena in high-density 2DEGs.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Shadow Lagrangian dynamics for superfluidity

Motivated by a similar approach for Born-Oppenheimer molecular dynamics, this paper proposes an extended "shadow" Lagrangian density for quantum states of superfluids. The extended Lagrangian contains an additional field variable that is forced to follow the wave function of the quantum state through a rapidly oscillating extended harmonic oscillator. By considering the adiabatic limit for large frequencies of the harmonic oscillator, we can derive the two equations of motions, a Schrödinger-type equation for the quantum state and a wave equation for the extended field variable. The equations are coupled in a nonlinear way, but each equation individually is linear with respect to the variable that it defines. The computational advantage of this new system is that it can be easily discretized using linear time stepping methods, where we propose to use a Crank-Nicolson-type approach for the Schrödinger equation and an extended leapfrog scheme for the wave equation. Furthermore, the difference between the quantum state and the extended field variable defines a consistency error that should go to zero if the frequency tends to infinity. By coupling the time-step size in our discretization to the frequency of the harmonic oscillator we can extract an easily computable consistency error indicator that can be used to estimate the numerical error without additional costs. The findings are illustrated in numerical experiments.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Spin Coupling Effect on Geometry-Dependent X-Ray Absorption of Diradicals

Here, we theoretically investigate the influence of diradical electron spin coupling on the time-resolved X-ray absorption spectra of the photochemical ring opening of furanone. We predict geometry-dependent carbon K-edge signals involving transitions from core orbitals to both singly and unoccupied molecular orbitals. The most obvious features of the ring opening come from the carbon atom directly involved in the bond breaking through its transition to both the newly formed singly occupied and the available lowest unoccupied molecular orbitals (SOMO and LUMO, respectively). In addition to this primary feature, the singlet spin coupling of four unpaired electrons that arises in the core-to-LUMO states creates additional geometry dependence in some spectral features with both oscillator strengths and relative excitation energies varying observably as a function of the ring opening. We attribute this behavior to a spin-occupancy-induced selection rule, which occurs when singlet spin coupling is enforced in the diradical state. Notably, one of these geometry-sensitive core-to-LUMO transitions excites core electrons from a backbone carbon not involved in the bond breaking, providing a novel nonlocal X-ray probe of chemical dynamics arising from electron spin coupling.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2001

Computer Simulation of the Forces Acting on the Polystyrene Probe Submerged into the Succinonitrile Near Phase Transition

Modeling approach to simulate both mesoscale and microscopic forces acting in a typical AFM experiment is presented. At mesoscale level interaction between the cantilever tip and the sample surface is primarily described by the balance of attractive Van der Waals and repulsive forces. The model of cantilever oscillations is applicable to both non-contact and "tapping" AFM. This model can be farther enhanced to describe nanoparticle manipulation by cantilever. At microscopic level tip contamination and details of tip-surface interaction can be simulated using molecular dynamics approach. Integration of mesoscale model with molecular dynamic model is discussed.

Bune, Andris V.↗
NASA NTRS2010

Quad-Chip Double-Balanced Frequency Tripler

Solid-state frequency multipliers are used to produce tunable broadband sources at millimeter and submillimeter wavelengths. The maximum power produced by a single chip is limited by the electrical breakdown of the semiconductor and by the thermal management properties of the chip. The solution is to split the drive power to a frequency tripler using waveguides to divide the power among four chips, then recombine the output power from the four chips back into a single waveguide. To achieve this, a waveguide branchline quadrature hybrid coupler splits a 100-GHz input signal into two paths with a 90 relative phase shift. These two paths are split again by a pair of waveguide Y-junctions. The signals from the four outputs of the Y-junctions are tripled in frequency using balanced Schottky diode frequency triplers before being recombined with another pair of Y-junctions. A final waveguide branchline quadrature hybrid coupler completes the combination. Using four chips instead of one enables using four-times higher power input, and produces a nearly four-fold power output as compared to using a single chip. The phase shifts introduced by the quadrature hybrid couplers provide isolation for the input and output waveguides, effectively eliminating standing waves between it and surrounding components. This is accomplished without introducing the high losses and expense of ferrite isolators. A practical use of this technology is to drive local oscillators as was demonstrated around 300 GHz for a heterodyne spectrometer operating in the 2-3-THz band. Heterodyne spectroscopy in this frequency band is especially valuable for astrophysics due to the presence of a very large number of molecular spectral lines. Besides high-resolution radar and spectrographic screening applications, this technology could also be useful for laboratory spectroscopy.

Lin, Robert H.↗
NASA NTRS2002

Molecular cloning and characterization of a tumor-associated, growth-related, and time-keeping hydroquinone (NADH) oxidase (tNOX) of the HeLa cell surface

NOX proteins are growth-related cell surface proteins that catalyze both hydroquinone or NADH oxidation and protein disulfide interchange and exhibit prion-like properties. The two enzymatic activities alternate to generate a regular period length of about 24 min. Here we report the expression, cloning, and characterization of a tumor-associated NADH oxidase (tNOX). The cDNA sequence of 1830 bp is located on gene Xq25-26 with an open reading frame encoding 610 amino acids. The activities of the bacterially expressed tNOX oscillate with a period length of 22 min as is characteristic of tNOX activities in situ. The activities are inhibited completely by capsaicin, which represents a defining characteristic of tNOX activity. Functional motifs identified by site-directed mutagenesis within the C-terminal portion of the tNOX protein corresponding to the processed plasma membrane-associated form include quinone (capsaicin), copper and adenine nucleotide binding domains, and two cysteines essential for catalytic activity. Four of the six cysteine to alanine replacements retained enzymatic activity, but the period lengths of the oscillations were increased. A single protein with two alternating enzymatic activities indicative of a time-keeping function is unprecedented in the biochemical literature.

NASA Discipline Cell Biology↗