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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Quasiclassical sampling and Wigner sampling of initial vibrational coordinates and momenta for polyatomic molecules in Monte Carlo molecular dynamics simulations

In a quasiclassical trajectory simulation, the vibrational modes are initialised with quantised vibrational energies, but vibrational phases are sampled by Monte Carlo. This requires an algorithm to assign coordinates and momenta to the various atoms. In this work, we present two methods for implementing this for nonrotating polyatomic molecules, namely, fixed-energy vibrational-state-selected initial conditions and thermal initial conditions. We also present a method for initiating classical trajectories with a ground-state Wigner distribution. These vibrational treatments are sufficient to initialise trajectories for unimolecular processes, and we also show how they can be applied to simulate bimolecular collision processes. The treatments of unimolecular and bimolecular collision processes are available in two Python codes called wigner_state_selected.py and bimolecular_collision.py, respectively, which will generate initial condition files that are recognisable by the SHARC and SHARC-MN computer programs for dynamics calculations. Both codes are available as standalone programs, as well as being included in SHARC-MN, and they will be included in future versions of SHARC. Here, the methods implemented in these codes are mostly also available in the ANT computer program, and those that are not available in ANT will be incorporated in future versions of ANT.

Wigner distribution↗
NASA NTRS2018

Electric Motor Noise from Small Quadcopters: Part II - Source Characteristics

The increased interest in electric motors for aircraft propulsion systems has driven interest in quantifying the contribution of electric motor noise to the overall sound levels and possibly human annoyance of the propulsion system. This work presents acoustic measurements of electric motors used for small quadcopters to quantify the sound produced by a number of outrunner motors with different types of controllers. Results are presented for loaded and unloaded motors as well as installed and uninstalled configurations. Motor resonance frequencies were measured and computed. Current probe measurements showed significant harmonic content in the supply current from the controllers for both the conventional and sinewave controllers. Acoustic results showed motor noise is typically radiated at frequencies near that for azimuthal vibration mode number 2 of the rotor which occurs at roughly 5000 Hz. Electric motor noise was evident in the spectra produced by many of the motor-controller combinations for motors loaded with propellers with levels often greater than those for the motor alone due to increases in the stator magnetic flux density with increased current. An installed quadcopter configuration produced increases in acoustic radiation over that of the uninstalled motor in a frequency range near the 1200 Hz azimuthal vibration mode 1 of the rotor.

Henderson, Brenda↗
NASA NTRS1991

Computational aspects of sensitivity calculations in linear transient structural analysis

The calculation of sensitivities of displacements, velocities, accelerations, and stresses in linear, structural, and transient response problems is studied. Several existing sensitivity calculation methods and two new methods are compared for three example problems. Approximation vectors such as vibration mode shapes are used to reduce the dimensionality of the finite model. To be computationally practical in large-order problems, the overall finite difference methods must use the approximation vectors from the original design in the analyses of the perturbed models. This was found to result in poor convergence of stress sensitivities in several cases. Two semianalytical techniques are developed to overcome this poor convergence. Both new methods result in very good convergence of the stress sensitivities; the computational cost is much less than would result if the vibration modes were recalculated and then used in an overall finite difference method.

Greene, W. H.↗
NASA NTRS1977

The use of random decrement technique for identification of structural modes of vibration

An algorithm is developed to obtain the free responses of a structure from its random responses due to some unknown or known random input or inputs, using the random-decrement technique without changing time correlation between signals. The algorithm is tested using random responses from a 'generalized payload' model and from the 'Space Shuttle' model. The resulting free responses are then used to identify the modal characteristics of the two systems.

Ibrahim, S. R.↗
NASA NTRS1986

Modes of vibration on sqaure fiberglass epoxy composite thick plate

The frequencies and nodal patterns of a square thick plate of unidirectional fiberglass epoxy composite are measured experimentally. The constituent material is transversely isotropic. The plate is transversely excited at the center of the upper face, its resonant frequencies in the frequency range of 3 kHz to 21.73 kHz are detected and the measured nodal patterns are sketched.

Williams, J. H., Jr.↗
NASA NTRS1975

Nonlinear vibration of cylindrical shells

The large amplitude vibration of a thin-walled cylindrical shell is analyzed. A perturbation method is used to solve the steady-state forced vibration problem. The simply-supported boundary conditions and the circumferential periodicity condition are satisfied. The resulting solution indicates that in addition to the fundamental mode, the response contains asymmetric modes as well as axisymmetric modes with the frequency twice that of the fundamental mode. Vibrations involving a single driven mode response are investigated. The results indicate that the nonlinearity is either softening or hardening depending on the mode. The vibrations involving both a driven mode and a companion mode are also investigated. An experimental investigation is conducted, and the results are in qualitative agreement with the theory. 'Nonstationary' response is detected at some frequencies for large amplitude response in which the amplitude drifts from one value to another. Various nonlinear phenomena are observed and comparisons with the theoretical results are made.

Chen, J. C.↗
DOE OSTI2024

Decoupling excitons from high-frequency vibrations in organic molecules

The coupling of excitons in π-conjugated molecules to high-frequency vibrational modes, particularly carbon–carbon stretch modes (1,000–1,600 cm -1 ) has been thought to be unavoidable. These high-frequency modes accelerate non-radiative losses and limit the performance of light-emitting diodes, fluorescent biomarkers and photovoltaic devices. Here, by combining broadband impulsive vibrational spectroscopy, first-principles modelling and synthetic chemistry, we explore exciton–vibration coupling in a range of π-conjugated molecules. We uncover two design rules that decouple excitons from high-frequency vibrations. First, when the exciton wavefunction has a substantial charge-transfer character with spatially disjoint electron and hole densities, we find that high-frequency modes can be localized to either the donor or acceptor moiety, so that they do not significantly perturb the exciton energy or its spatial distribution. Second, it is possible to select materials such that the participating molecular orbitals have a symmetry-imposed non-bonding character and are, thus, decoupled from the high-frequency vibrational modes that modulate the π-bond order. We exemplify both these design rules by creating a series of spin radical systems that have very efficient near-infrared emission (680–800 nm) from charge-transfer excitons. We show that these systems have substantial coupling to vibrational modes only below 250 cm -1 , frequencies that are too low to allow fast non-radiative decay. This enables non-radiative decay rates to be suppressed by nearly two orders of magnitude in comparison to π-conjugated molecules with similar bandgaps. Our results show that losses due to coupling to high-frequency modes need not be a fundamental property of these systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1986

Studies of interstellar vibrationally-excited molecules

Several molecules thus far have been detected in the ISM in vibrationally-excited states, including H2, SiO, HC3N, and CH3CN. In order for vibrational-excitation to occur, these species must be present in unusually hot and dense gas and/or where strong infrared radiation is present. In order to do a more thorough investigation of vibrational excitation in the interstellar medium (ISM), studies were done of several mm-wave transitions originating in excited vibrational modes of HCN, an abundant interstellar molecule. Vibrationally-excited HCN was recently detected toward Orion-KL and IRC+10216, using a 12 meter antenna. The J=3-2 rotational transitions were detected in the molecule's lowest vibrational state, the bending mode, which is split into two separate levels, due to l-type doubling. This bending mode lies 1025K above ground state, with an Einstein A coefficient of 3.6/s. The J=3-2 line mode of HCN, which lies 2050K above ground state, was also observed toward IRC+10216, and subsequently in Orion-KL. Further measurements of vibrationally-excited HCN were done using a 14 meter telescope, which include the observations of the (0,1,0) and (0,2,0) modes towards Orion-KL, via their J=3-2 transitions at 265-267 GHz. The spectrum of the J=3-2 line in Orion taken with the 14 meter telescope, is shown, along with a map, which indicates that emission from vibrationally-excited HCN arises from a region probably smaller than the 14 meter telescope's 20 arcsec beam.

Ziurys, L. M.↗
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↗
NASA NTRS1940

Mechanism of Flutter A Theoretical and Experimental Investigation of the Flutter Problem

The results of the basic flutter theory originally devised in 1934 and published as NACA Technical Report no. 496 are presented in a simpler and more complete form convenient for further studies. The paper attempts to facilitate the judgement of flutter problems by a systematic survey of the theoretical effects of the various parameters. A large number of experiments were conducted on cantilever wings, with and without ailerons, in the NACA high-speed wind tunnel for the purpose of verifying the theory and to study its adaptability to three-dimensional problems. The experiments included studies on wing taper ratios, nacelles, attached floats, and external bracings. The essential effects in the transition to the three-dimensional problem have been established. Of particular interest is the existence of specific flutter modes as distinguished from ordinary vibration modes. It is shown that there exists a remarkable agreement between theoretical and experimental results.

Theodorsen, Theodore↗
DOE OSTI2025

Can increasing the size and flexibility of a molecule reduce decoherence and prolong charge migration?

Coherent superposition of electronic states, created by ionizing a molecule, can initiate ultrafast dynamics of the electron density. Correlation between nuclear and electron motions, however, typically dissipates the electronic coherence in only a few femtoseconds, especially in larger and more flexible molecules. We, therefore, use ab initio semiclassical dynamics to study decoherence in a sequence of analogous organic molecules of increasing size and find, surprisingly, that extending the carbon skeleton in propynal analogs slows down decoherence and prolongs charge migration. To elucidate this observation, we decompose the overall decoherence into contributions from individual vibrational modes and show that: 1) The initial decay of electronic coherence is caused by high- and intermediate-frequency vibrations via momentum separation of nuclear wavepackets evolving on different electronic surfaces. 2) At later times, the coherence disappears completely due to the increasing position separation in the low-frequency modes. 3) In agreement with another study, we observe that only normal modes that preserve the symmetry of the molecule induce decoherence. All together, we justify the enhanced charge migration by a combination of increased hole-mixing and the disappearance of decoherence contributions from specific vibrational modes—CO stretching in butynal and various H rockings in pentynal.

Science & Technology - Other Topics↗
NASA NTRS1986

Solving large-scale dynamic systems using band Lanczos method in Rockwell NASTRAN on CRAY X-MP

The improved cost effectiveness using better models, more accurate and faster algorithms and large scale computing offers more representative dynamic analyses. The band Lanczos eigen-solution method was implemented in Rockwell's version of 1984 COSMIC-released NASTRAN finite element structural analysis computer program to effectively solve for structural vibration modes including those of large complex systems exceeding 10,000 degrees of freedom. The Lanczos vectors were re-orthogonalized locally using the Lanczos Method and globally using the modified Gram-Schmidt method for sweeping rigid-body modes and previously generated modes and Lanczos vectors. The truncated band matrix was solved for vibration frequencies and mode shapes using Givens rotations. Numerical examples are included to demonstrate the cost effectiveness and accuracy of the method as implemented in ROCKWELL NASTRAN. The CRAY version is based on RPK's COSMIC/NASTRAN. The band Lanczos method was more reliable and accurate and converged faster than the single vector Lanczos Method. The band Lanczos method was comparable to the subspace iteration method which was a block version of the inverse power method. However, the subspace matrix tended to be fully populated in the case of subspace iteration and not as sparse as a band matrix.

Gupta, V. K.↗
NASA NTRS2002

Ab initio calculations of anharmonic vibrational spectroscopy for hydrogen fluoride (HF)n (n = 3, 4) and mixed hydrogen fluoride/water (HF)n(H2O)n (n = 1, 2, 4) clusters

Anharmonic vibrational frequencies and intensities are computed for hydrogen fluoride clusters (HF)n, with n = 3, 4 and mixed clusters of hydrogen fluoride with water (HF)n(H2O)n where n = 1, 2. For the (HF)4(H2O)4 complex, the vibrational spectra are calculated at the harmonic level, and anharmonic effects are estimated. Potential energy surfaces for these systems are obtained at the MP2/TZP level of electronic structure theory. Vibrational states are calculated from the potential surface points using the correlation-corrected vibrational self-consistent field method. The method accounts for the anharmonicities and couplings between all vibrational modes and provides fairly accurate anharmonic vibrational spectra that can be directly compared with experimental results without a need for empirical scaling. For (HF)n, good agreement is found with experimental data. This agreement shows that the Moller-Plesset (MP2) potential surfaces for these systems are reasonably reliable. The accuracy is best for the stiff intramolecular modes, which indicates the validity of MP2 in describing coupling between intramolecular and intermolecular degrees of freedom. For (HF)n(H2O)n experimental results are unavailable. The computed intramolecular frequencies show a strong dependence on cluster size. Intensity features are predicted for future experiments.

Water/chemistry↗
NASA NTRS2001

Ab Initio Calculations of Anharmonic Vibrational Spectroscopy for Hydrogen Fluoride (HF)n (n=3,4) and Mixed Hydrogen Fluoride/Water (HF)n(H20)n (n=1,2,4) Clusters

Anharmonic vibrational frequencies and intensities are computed for hydrogen fluoride clusters (HF)n with n=3,4 and mixed clusters of hydrogen fluoride with water (HF)n(H2O)n where n=1,2. For the (HF)4(H2O)4 complex, the vibrational spectra are calculated at the harmonic level, and anharmonic effects are estimated. Potential energy surfaces for these systems are obtained at the MP2/TZP level of electronic structure theory. Vibrational states are calculated from the potential surface points using the correlation-corrected vibrational self-consistent field (CC-VSCF) method. The method accounts for the anharmonicities and couplings between all vibrational modes and provides fairly accurate anharmonic vibrational spectra that can be directly compared with experimental results without a need for empirical scaling. For (HF)n, good agreement is found with experimental data. This agreement shows that the MP2 potential surfaces for these systems are reasonably reliable. The accuracy is best for the stiff intramolecular modes, which indicates the validity of MP2 in describing coupling between intramolecular and intermolecular degrees of freedom. For (HF)n(H2O)n experimental results are unavailable. The computed intramolecular frequencies show a strong dependence on cluster size. Intensity features are predicted for future experiments.

Chaban, Galina M.↗