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At least 343 records · Page 19

Analytic gradients for coupled-cluster energies that include noniterative connected triple excitations - Application to cis- and trans-HONO

An efficient formulation of the analytic energy gradient for the single and double excitation coupled-cluster method that includes a perturbational estimate of the effects of connected triple excitations is presented. The formulation has a small computational cost, and the algebraic manipulations may be applied generally to the analytic gradient of Moller-Plesset perturbation theory energies. The new formulation has been implemented in an efficient set of programs that utilize highly vectorized algorithms and has been used to investigate the equilibrium structures, harmonic vibrational frequencies, IR intensities, and energy separation of cis- and trans-HONO.

Lee, Timothy J.↗

Ab initio study of the molecular structure and vibrational spectrum of nitric acid and its protonated forms

The equilibrium structures, harmonic vibrational frequencies, IR intensities, and relative energetics of HNO3 and its protonated form H2NO3+ were investigated using double-zeta plus polarization and triple-zeta plus polarization basis sets in conjunction with high-level ab initio methods. The latter include second-order Moller-Plesset perturbation theory, the single and double excitation coupled cluster (CCSD) methods, a perturbational estimate of the effects of connected triple excitations (CCSD(T)), and the self-consistent field. To determine accurate energy differences CCSD(T) energies were computed using large atomic natural orbital basis sets. Four different isomers of H2NO3+ were considered. The lowest energy form of protonated nitric acid was found to correspond to a complex between H2O and NO2+, which is consistent with earlier theoretical and experimental studies.

Lee, Timothy J.↗

Transient energy dissipation at the Fermi velocity in a magnetocaloric metal

Realizing fast energy dissipation in crystalline materials over macroscopic length scales is critical for energy-efficient devices and applications toward a carbon-neutral society but is usually dominated by electron-lattice interactions that cap the energy dissipation at the phonon velocity. Going beyond this velocity has been the focus of many studies, and the physical limit is the Fermi velocity where the energy is predominantly carried away by electrons throughout the materials. However, whether and how the Fermi velocity can be reached over macroscopic distances experimentally remain largely elusive. Here we show ultrafast energy dissipation at the Fermi velocity in the magnetocaloric metal LaFe 10.6 Co 1.0 Si 1.4 . Using time-resolved powder x-ray diffraction, we observe negative thermal expansion of the lattice throughout the micron-sized crystals in less than 600 fs with an incident optical fluence higher than 8 J cm -2 . The ultrafast timescale is in sharp contrast to the normal energy dissipation and shows the existence of a macroscopic momentum-relaxing electron mean free path immediately after the optical excitation. In conclusion, our findings open a different regime in energy dissipation and demonstrate the possibility of manipulating macroscopic material properties by strong optical pulses.

Chen, Yanna↗

Exciton dressing by extreme nonlinear magnons in a layered semiconductor

Collective excitations presenting nonlinear dynamics are fundamental phenomena with broad applications. A prime example is nonlinear optics, where diverse frequency mixing processes are central to communication, sensing, wavelength conversion, and attosecond physics. Leveraging recent progress in van der Waals magnetic semiconductors, we demonstrate nonlinear opto-magnonic coupling by presenting exciton states dressed by up to 20 harmonics of magnons, resulting from their nonlinearities, in the layered antiferromagnetic semiconductor CrSBr. We also create tunable optical side bands from sum- and difference-frequency generation between two optically bright magnon modes under symmetry breaking magnetic fields. Moreover, the observed difference-frequency generation mode can be continuously tuned into resonance with one of the fundamental magnons, resulting in parametric amplification of magnons. These findings realize the modulation of the optical frequency exciton with the extreme nonlinearity of magnons at microwave frequencies, which could find applications in magnonics and hybrid quantum systems, and provide new avenues for implementing opto-magnonic devices.

Diederich, Geoffrey M.↗

A theory of solar type 3 radio bursts

Energetic electrons propagating through the interplanetary medium are shown to excite the one dimensional oscillating two stream instability (OTSI). The OTSI is in turn stabilized by anomalous resistivity which completes the transfer of long wavelength Langmuir waves to short wavelengths, out of resonance with the electrons. The theory explains the small energy losses suffered by the electrons in propagating to 1 AU, the predominance of second harmonic radiation, and the observed correlation between radio and electron fluxes.

Goldstein, M. L.↗

A theory of solar type III radio bursts

A theory of type III bursts is reviewed. Energetic electrons propagating through the interplanetary medium are shown to excite the one dimensional oscillating two stream instability (OTSI). The OTSI is in turn stabilized by anomalous resistivity which completes the transfer of long wavelength Langmuir waves to short wavelengths, out of resonance with the electrons. The theory explains the small energy losses suffered by the electrons in propagating to 1 AU, the predominance of second harmonic radiation, and the observed correlation between radio and electron fluxes.

Goldstein, M. L.↗

Coupled-Cluster Theory Employing Approximate Integrals: An Approach to Avoid the Input/Output and Storage Bottlenecks

By representing orbital products in an expansion basis, certain classes of two-electron integrals are approximated for use in CCSD(T) calculations (singles and doubles coupled-cluster plus a perturbational estimate of the effects of connected triple excitations). This leads to a very large reduction in disk storage and input/output requirements, with usually only a modest increase in computational effort. The new procedure will allow very large CCSD(T) calculations to be undertaken, limited only by available processor time. Using the molecular basis as the expansion basis, explicit numerical comparisons of equilibrium geometries, harmonic frequencies, and energy differences indicate that the error due to the use of approximate integrals is less than the error associated with truncation of the molecular basis set.

Rendell, Alistair P.↗

Active control of propeller induced noise fields inside a flexible cylinder

An active noise control model has been evaluated for reducing aircraft interior noise. The structural noise transmission properties of an aircraft fuselage were modelled as a flexible cylinder excited by external acoustic dipoles simulating the noise produced by twin propellers. The amplitudes of an internal distribution of monopole control sources were determined such that the area-weighted mean square acoustic pressure was minimized in the propeller plane. The noise control model was evaluated at low frequencies corresponding to the blade passage frequency and first few harmonics of a typical turbo-prop aircraft. Interior noise reductions of 20 25 dB were achieved, over a substantial region of the cylindrical cross-section, with just a few monopole control sources. The most favorable interior noise reductions were achieved when the active noise control model was used in combination with propeller source phasing.

Lester, H. C.↗

Structureborne noise in aircraft

The amount of noise reaching an aircraft's interior by structureborne paths, when high levels of other noises are present, involves the measurement of transfer functions between vibrating levels on the wing and interior noise. The magnitude of the structureborne noise transfer function is established by exciting the aircraft with an electrodynamic shaker; a second transfer function is measured using the same sensor locations with the aircraft engines operating. Attention is given to the case of a twin-turboprop OV-10A aircraft; the resulting transfer function values at the discrete frequencies corresponding to the propeller blade passage frequency and its first four harmonics are tabulated and illustrated.

Clevenson, S. A.↗

Frequency domain solutions to multi-degree-of-freedom, dry friction damped systems under periodic excitation

The anticipated low damping level in large space structures (LSS) has been a major concern for the designers of these structures. Low damping degrades the free response and complicates the design of shape and attitude controllers for flexible spacecraft. Dry friction damping has been considered as a means of increasing the passive damping of LSS, by placing it in the joints and connecting junctures of structures. However, dry friction is highly nonlinear and, hence, analytical investigations are difficult to perform. Here, a multi-harmonic, frequency domain solution technique is developed and applied to a multi-DOF, dry friction damped system. It is seen that the multi-harmonic method is much more accurate than traditional, one harmonic solution methods. The method also compares well with time integration. Finally, comparisons are made with experimental results.

Ferri, A. A.↗

Numerical Simulation of Waves Driven by Plasma Currents Generated by Low-Frequency Alfven Waves in a Multi-Ion Plasma

When multi-ion plasma consisting of heavy and light ions is permeated by a low-frequency Alfven (LFA) wave, the crossed-electric-and-magnetic field (E x B), and the polarization drifts of the different ion species and the electrons could be quite different. The relative drifts between the charged-particle species drive waves, which energize the plasma. Using 2.5-dimensional (2.5-D) particle-in-cell simulations, we study this process of wave generation and its nonlinear consequences in terms of acceleration and heating plasma. Specifically, we study the situation for LFA wave frequency being lower than the heavy-ion cyclotron frequency in a multi-ion plasma. We impose such a wave to the plasma assuming that its wavelength is much larger than that of the waves generated by the relative drifts. For better understanding, the LFA-wave driven simulations are augmented by those driven by initialized ion beams. The driven high-frequency (HF) wave modes critically depend on the heavy ion density nh; for small values of nh, the lower hybrid (LH) waves dominate. On the other hand, for large nh a significantly enhanced level of waves occurs over a much broader frequency spectrum below the LH frequency and such waves are interpreted here as the ion Bernstein (IB) mode near the light ion cyclotron harmonics. Irrespective of the driven wave modes, both the light and heavy ions undergo significant transverse acceleration, but for the large heavy-ion densities, even the electrons are significantly accelerated in the parallel direction by the waves below the LH frequency. Even when the LFA wave drive is maintained, the ion heating leads to the cessation of HF wave excitation just after a few cycles of the former wave. On the basis of marginal stability seen in the simulations, an empirical relation for LFA wave amplitude, frequency and ion temperature is given.

Singh, Nagendra↗

Accurate Quartic Force Fields and Vibrational Frequencies for HCN and HNC

The quartic force fields of HCN and HNC are determined using atomic natural orbital one-particle basis sets of spdf/spd and spdfg/spdf quality in conjunction with the CCSD(T) electron correlation method (singles and doubles coupled-cluster theory plus a perturbational estimate of the effects of connected triple excitations). The HCN force field is in good agreement with a recent experimentally derived force field and also with the force field recently computed by Wong and Bacskay. On the basis of the good agreement obtained for HCN, it is argued that the ab initio quartic force field for HNC is superior to a prior force field derived from experiment. The harmonic frequencies of HNC are predicted to be 3822 +/- 10,472 +/- 5, and 2051 +/-10/cm for omega1, omega2, and omega3, respectively; the experimentally derived values are above these values and fall outside the estimated uncertainties. Using the quartic force field, spectroscopic constants are predicted for HNC based on a vibrational second-order perturbation theory analysis. It is also asserted that the gas-phase fundamental v(sub 3) for HNC is slightly lower than the matrix isolation value. The range of validity of the quartic force fields is investigated by comparison of variational vibrational energies computed with the quartic force fields to those obtained from our recently reported global HCN/HNC potential energy surface and also to experimental data.

Lee, Timothy J.↗

Accurate Quartic Force Fields and Vibrational Frequencies for HCN and HNC

The quartic force fields of HCN and HNC are determined using atomic natural orbital one-particle basis sets of spdf/spd and spdfg/spdf quality in conjunction with the CCSD(T) electron correlation method (singles and doubles coupled-cluster theory plus a perturbation estimate of the effects of connected triple excitations). The HCN force field is in good agreement with a recent experimentally derived force field and also with the force field recently computed by Wong and Bacskay. On the basis of the good agreement obtained for HCN, it is argued that the ab initio quartic force field for HNC is superior to a prior force field derived from experiment. The harmonic frequencies of HNC are predicted to be 3822 +/- 10, 472 +/- 5, and 2051 +/- 10 cm(exp -1) for omega(sub 1), omega(sub 2), and omega(sub 3), respectively; the experimentally derived values are above these values and fall outside the estimated uncertainties. Using the quartic force field, spectroscopic constants are predicted for HNC based on a vibrational second-order perturbation theory analysis. It is also asserted that the gas-phase fundamental nu(sub 3) for HNC is slightly lower than the matrix isolation value. The range of validity of the quartic force fields is investigated by comparison of variational vibrational energies computed with the quartic force fields to those obtained from our recently reported global HCN/HNC potential energy surface and also to experimental data.

Lee, Timothy J.↗

Test Cases for the Benchmark Active Controls: Spoiler and Control Surface Oscillations and Flutter

As a portion of the Benchmark Models Program at NASA Langley, a simple generic model was developed for active controls research and was called BACT for Benchmark Active Controls Technology model. This model was based on the previously-tested Benchmark Models rectangular wing with the NACA 0012 airfoil section that was mounted on the Pitch and Plunge Apparatus (PAPA) for flutter testing. The BACT model had an upper surface spoiler, a lower surface spoiler, and a trailing edge control surface for use in flutter suppression and dynamic response excitation. Previous experience with flutter suppression indicated a need for measured control surface aerodynamics for accurate control law design. Three different types of flutter instability boundaries had also been determined for the NACA 0012/PAPA model, a classical flutter boundary, a transonic stall flutter boundary at angle of attack, and a plunge instability near M = 0.9. Therefore an extensive set of steady and control surface oscillation data was generated spanning the range of the three types of instabilities. This information was subsequently used to design control laws to suppress each flutter instability. There have been three tests of the BACT model. The objective of the first test, TDT Test 485, was to generate a data set of steady and unsteady control surface effectiveness data, and to determine the open loop dynamic characteristics of the control systems including the actuators. Unsteady pressures, loads, and transfer functions were measured. The other two tests, TDT Test 502 and TDT Test 5 18, were primarily oriented towards active controls research, but some data supplementary to the first test were obtained. Dynamic response of the flexible system to control surface excitation and open loop flutter characteristics were determined during Test 502. Loads were not measured during the last two tests. During these tests, a database of over 3000 data sets was obtained. A reasonably extensive subset of the data sets from the first two tests have been chosen for Test Cases for computational comparisons concentrating on static conditions and cases with harmonically oscillating control surfaces. Several flutter Test Cases from both tests have also been included. Some aerodynamic comparisons with the BACT data have been made using computational fluid dynamics codes at the Navier-Stokes level (and in the accompanying chapter SC). Some mechanical and active control studies have been presented. In this report several Test Cases are selected to illustrate trends for a variety of different conditions with emphasis on transonic flow effects. Cases for static angles of attack, static trailing-edge and upper-surface spoiler deflections are included for a range of conditions near those for the oscillation cases. Cases for trailing-edge control and upper-surface spoiler oscillations for a range of Mach numbers, angle of attack, and static control deflections are included. Cases for all three types of flutter instability are selected. In addition some cases are included for dynamic response measurements during forced oscillations of the controls on the flexible mount. An overview of the model and tests is given, and the standard formulary for these data is listed. Some sample data and sample results of calculations are presented. Only the static pressures and the first harmonic real and imaginary parts of the pressures are included in the data for the Test Cases, but digitized time histories have been archived. The data for the Test Cases are also available as separate electronic files.

Bennett, Robert M.↗

Noninterference Systems Developed for Measuring and Monitoring Rotor Blade Vibrations

In the noninterference measurement of blade vibrations, a laser light beam is transmitted to the rotor blade tips through a single optical fiber, and the reflected light from the blade tips is collected by a receiving fiber-optic bundle and conducted to a photodetector. Transmitting and receiving fibers are integrated in an optical probe that is enclosed in a metal tube which also houses a miniature lens that focuses light on the blade tips. Vibratory blade amplitudes can be deduced from the measurement of the instantaneous time of arrival of the blades and the knowledge of the rotor speed. The in-house noninterference blade-vibration measurement system was developed in response to requirements to monitor blade vibrations in several tests where conventional strain gauges could not be installed or where there was a need to back up strain gauges should critical gauges fail during the test. These types of measurements are also performed in the aircraft engine industry using proprietary in-house technology. Two methods of measurement were developed for vibrations that are synchronous with a rotor shaft. One method requires only one sensor; however, it is necessary to continuously record the data while the rotor is being swept through the resonance. In the other method, typically four sensors are employed and the vibratory amplitude is deduced from the data by performing a least square fit to a harmonic function. This method does not require continuous recording of data through the resonance and, therefore, is better suited for monitoring. The single-probe method was tested in the Carl facility at the Wright- Patterson Air Force Base, and the multiple-probe method was tested in NASA Glenn Research Center's Spin Rig facility, which uses permanent magnets to excite synchronous vibrations. Representative results from this test are illustrated in the bar chart. Nonsynchronous vibrations were measured online during testing of the Quiet High Speed Fan in Glenn s 9- by 15-Foot Low-Speed Wind Tunnel. Three sensors were employed, enabling a reconstruction of the vibratory patterns at the leading and trailing edges at the tip span, as well as a determination of vibratory amplitudes for every blade.

Kurkov, Anatole P.↗

Nonlinear analysis of a family of LC tuned inverters

Four widely used self-oscillating dc-to-square-wave parallel inverters which employ an inductor-capacitor tuned network to determine the oscillation frequency are reduced to a common equivalent RLC network, The techniques of singular-point analysis and state-plane interpretations are employed to describe the steady-state and transient behavior of these circuits and to elucidate the three possible modes of operation: quasi-harmonic, relaxation, and discontinuous. Design guidelines are provided through a study of the influence of circuit parameter variations on the characteristics of oscillation and on frequency stability. Several examples are provided to illustrate the usefulness of this analysis when studying such problems as transistor emitter-to-base junction breakdown during oscillations and the design of starting circuits to insure self-excited oscillations in these inverters.

Lee, F. C. Y.↗

Lower hybrid drift instability at the inner edge of the ring current

Excitation of electrostatic waves around and above the lower hybrid frequency at the inner edge of the ring current is investigated. The model consists of cold plasmaspheric ions; hot, dilute, inhomogeneous ring current ions; and cold charge neutralizing electrons. It is shown that in the presence of a sufficiently large density gradient the coupling of the lower hybrid with the drift cyclotron harmonic mode destabilizes the plasma. Unstable interactions also occur at higher cyclotron harmonics when the lower hybrid is replaced by an ion Bernstein mode. Additional power at frequencies above the lower hybrid frequency is attributed to the thermal enhancement by the hot ring current ions, which increases with their density gradient. Particle simulations are conducted, and comparison to AMPTE data is discussed.

Roth, I.↗

Feasibility study: Monodisperse polymer particles containing laser-excitable dyes

The optical properties associated with small particles, which include aerosols, hydrosols and solid microspheres have an impact on several areas of science and engineering. Since the advent of high-speed computers and lasers, the interaction of light with matter in the form of small particles with a discontinuous optical boundary relative to the surroundings has been much better understood. Various nonlinear optical effects have been observed involving interaction of a laser beam with both solid microspheres and liquid microdroplets. These include observation of second and third harmonic generation, four wave mixing, optical visibility, two photon absorption, observation of stimulated emission and lasing, and Stimulated Raman Scattering. Many of these effects are observed with laser intensities which are orders of magnitude less than that required by threshold condition for interactions in macroscopic bulk medium. The primary reason for this is twofold. The front surface of the microsphere acts as a thick lens to enhance the internal intensity of the input laser radiation, and the spherical shape of the droplet acts as an optical cavity to provide feedback at specific wavelengths corresponding to the whispering gallery modes or the morphology dependent resonances (MDR's). The most interesting and significant recent finding in this field is undoubtedly the existence of resonance peaks in linear and nonlinear optical spectra. Such resonance peaks are only dependent on the particle morphology, which means the size, shape and refractive index of the particle. Because of the simultaneous presence of these resonances, they have been referred to by many names, including structural resonances, whispering modes or whispering gallery modes, creeping waves, circumferential waves, surfaces modes, and virtual modes. All of these names refer to the same phenomena, i.e. morphology dependent resonances (MDR's) which has already been described and predicted precisely by electromagnetic theory and Loentz-Mie theory since 1908. MDR's can become important when the particle size (radius a) approaches and exceeds the wavelength of the electromagnetic wave (lambda) and the refractive index of the particle is greater than that of the surrounding medium. Such resonances are easiest to observe from a single particle with high symmetry, such as a sphere, spheroid, or cylinder. MDR's correspond to solutions of the characteristic equations of the electromagnetic fields in the presence of a sphere.

Venkateswarlu, Putcha↗