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Ab Initio and Improved Empirical Potentials for the Calculation of the Anharmonic Vibrational States and Intramolecular Mode Coupling of N-Methylacetamide

The second-order Moller-Plesset ab initio electronic structure method is used to compute points for the anharmonic mode-coupled potential energy surface of N-methylacetamide (NMA) in the trans(sub ct) configuration, including all degrees of freedom. The vibrational states and the spectroscopy are directly computed from this potential surface using the Correlation Corrected Vibrational Self-Consistent Field (CC-VSCF) method. The results are compared with CC-VSCF calculations using both the standard and improved empirical Amber-like force fields and available low temperature experimental matrix data. Analysis of our calculated spectroscopic results show that: (1) The excellent agreement between the ab initio CC-VSCF calculated frequencies and the experimental data suggest that the computed anharmonic potentials for N-methylacetamide are of a very high quality; (2) For most transitions, the vibrational frequencies obtained from the ab initio CC-VSCF method are superior to those obtained using the empirical CC-VSCF methods, when compared with experimental data. However, the improved empirical force field yields better agreement with the experimental frequencies as compared with a standard AMBER-type force field; (3) The empirical force field in particular overestimates anharmonic couplings for the amide-2 mode, the methyl asymmetric bending modes, the out-of-plane methyl bending modes, and the methyl distortions; (4) Disagreement between the ab initio and empirical anharmonic couplings is greater than the disagreement between the frequencies, and thus the anharmonic part of the empirical potential seems to be less accurate than the harmonic contribution;and (5) Both the empirical and ab initio CC-VSCF calculations predict a negligible anharmonic coupling between the amide-1 and other internal modes. The implication of this is that the intramolecular energy flow between the amide-1 and the other internal modes may be smaller than anticipated. These results may have important implications for the anharmonic force fields of peptides, for which N-methylacetamide is a model.

Gregurick, Susan K.

Mode coupling in partial reflections from the ionosphere at vertical incidence.

The effect of mode coupling has been calculated for radio waves partially reflected from the lower ionosphere at vertical incidence. Calculations were made for parameters appropriate to the partial reflection experiments (Belrose, 1970). The four reflection coefficients (two direct and two coupled) are calculated for a plane discontinuity using a matrix perturbation analysis. The ratios of coupled to direct reflection coefficients are calculated for a general one-dimensional reflecting layer using the coupled equations of Clemmow and Heading (1954). At the highest electron density considered, 10,000 per cu cm, about 10% of the reflected extraordinary wave amplitude might be due to coupling from the incident ordinary wave. The effect is smaller at lower electron density.

Connolly, D. J.

Mode-coupling and wave-particle interactions for unstable ion-acoustic waves.

A theory for the spatial development of linearly unstable, coupled waves is presented in which both quasilinear and mode-coupling effects are treated in a self-consistent manner. Steady-state excitation of two waves is assumed at the boundary x = 0, the plasma being homogeneous in the y and z directions. Coupled equations are derived for the x dependence of the amplitudes of the primary waves and the secondary waves, correct through terms of second order in the wave amplitude, but without the usual approximation of small growth rates. This general formalism is then applied to the case of coupled ion-acoustic waves driven unstable by an ion beam streaming in the direction of the x axis. If the modifications of the ion beam by the waves (quasilinear effects) are ignored, explosive instabilities (singularities in all of the amplitudes at finite x) are found even when all of the waves have positive energy. If these wave-particle interactions are included, the solutions are no longer singular, and all of the amplitudes have finite maxima.

Martin, P.

Mode coupling and wave particle interactions for unstable ion acoustic waves

A theory for the spatial development of linearly unstable, coupled waves is presented in which both quasi-linear and mode coupling effects are treated in a self-consistent manner. Steady state excitation of two waves is assumed at the boundary x = 0, the plasma being homogeneous in the y and z directions. Coupled equations are derived for the x dependence of the amplitudes of the primary waves and the secondary waves, correct through second order terms in the wave amplitude, but without usual approximation of small growth rates. This general formalism is then applied to the case of coupled ion acoustic waves driven unstable by an ion beam streaming in the direction of the x axis. If the modifications of the ion beam by the waves (quasi-linear effects) are ignored, explosive instabilities (singularities in all of the amplitudes at finite x) are found, even when all of the waves have positive energy. If these wave-particle interactions are included, the solutions are no longer singular, and all of the amplitudes have finite maxima.

Martin, P.

Higher Order Mode Coupling in Feed Waveguide of a Planar Slot Array Antenna

A simple technique was developed to account for the higher order mode coupling between adjacent coupling slots in the feed waveguide of a planar slot array. The method uses an equation relating the slot impedance to the slot voltage and a reaction integral involving the equivalent magnetic current of the slot aperture and the magnetic field coupled from an adjacent slot. In the proposed method, one uses the Elliott s design technique to determine tilt angles and lengths of the coupling slots. The radiating slots are modeled as shunt admittances, and the coupling slots are modeled as series impedances.

Rengarajan, Sembiam

User's manual for the coupled mode version of the normal modes rotor aeroelastic analysis computer program

This User's Manual was prepared to provide the engineer with the information required to run the coupled mode version of the Normal Modes Rotor Aeroelastic Analysis Computer Program. The manual provides a full set of instructions for running the program, including calculation of blade modes, calculations of variable induced velocity distribution and the calculation of the time history of the response for either a single blade or a complete rotor with an airframe (the latter with constant inflow).

Bergquist, R. R.

A study and classification of non-linear high frequency ionospheric instabilities by coupled mode theory.

Two basic high-frequency ionospheric instabilities are discussed - i.e., the three-wave parametric interaction, and the oscillating two-stream instability. In the parametric instability, the ion-acoustic wave has a complex frequency, whereas in the oscillating two-stream instability the ion-acoustic frequency is purely imaginary. The parametric instability is shown to be the only one whose threshold depends on the ion collision frequency. A coupled-mode theory is proposed which permits study and classification of high-frequency instabilities on a unified basis.

Harker, K. J.

Experimental study of spectral index, mode coupling, and energy cascading in a turbulent, hot-ion plasma.

Experiments are described in which the spectrum of electrostatic potential fluctuations was measured with a capacitive probe in a steady state turbulent plasma confined in a magnetic mirror geometry. The plasma electron concentration ranged between 5 x 10 to the seventh power and 5 x 10 to the eighth power, the electron temperature ranged between 8 and 38 eV, the ion temperature between 350 and 960 eV, and the maximum-magnetic field was 1.0 T. When oscillation peaks were absent, the amplitude spectrum of electrostatic potential fluctuations was found to have a power law dependence on the frequency. The value of the spectral index was influenced by the probe position in the field, and at a certain position, by the plasma characteristics. The spectral index was generally below the value of 2.5 predicted by turbulence theories formulated in k space. The effects on the amplitude spectrum of a sinusoidal external modulation of the anode voltage were assessed over the range between 0 and 100 kHz. The spectra exhibited several mode coupling phenomena, including enhanced harmonics of the externally imposed frequency, and sideband modulation of plasma generated oscillation peaks.

Roth, J. R.

Coupled-mode analysis of gain and wavelength oscillation characteristics of diode laser phased arrays

The lasing wavelengths and gain characteristics of the modes of phase-locked arrays of channel-substrate-planar (CSP) lasers are presented. The gain values for the array modes are determined from complex coupling coefficients calculated using the fields of neighboring elements of the array. The computations show that, for index guided lasers which have nearly planar phase fronts, the highest order array mode will be preferred. The 'in-phase' or fundamental mode, which produces only one major lobe in the far-field radiation pattern, has the lowest modal gain of all array modes. The modal gain differential between the highest order and fundamental modes is less than 10/cm for weak coupling between the elements.

Butler, J. K.

Hybrid Plasmonic Coupled‐Mode Metasurface Design for Shot‐Noise Limited Ppb‐Level Hydrogen Detection

Plasmonic hydrogen sensors have enabled hydrogen detection below parts-per-million (ppm) range by boosting the sensitivity using localized surface plasmonic resonant (LSPR) structures. However, the intrinsic optical losses of Palladium (Pd), the primary plasmonic metal used for hydrogen detection, result in a low quality (Q) factor LSPR, which fundamentally hinders further improvement. In this work, a hybrid plasmonic metasurface is proposed that couples Pd-based LSPR structure with an Au film supporting surface plasmon polariton mode (Au-SPP). The coupled near-perfect absorber resonance yields a spectrally narrow, high Q response that retains strong sensitivity to hydrogen while improving resonance localization. Numerical analysis shows that, under shot-noise-limited conditions, the limit of detection (LoD) can be improved by over threefold compared to the state-of-the-art designs. Furthermore, this hybrid plasmonic coupled-mode metasurface thus presents a promising pathway to achieve parts-per-billion-level (ppb-level) hydrogen detection with enhanced spectral precision and robustness.

coupled modes

A fundamental magnetosphere-ionosphere coupling mode involving field-aligned currents as deduced from DE-2 observations

From the magnetic and electric field observations on the DE-2 satellite it is deduced that the perturbation magnetic field and the electric field in the field-aligned current regions are, as a rule, orthogonal to each other and are highly correlated. This deduction is equivalent to the statement that the Poynting vector calculated from these magnetic and electric field components is equal to the ionospheric energy dissipation and that the height-integrated Hall current is divergence free. The state described is interpreted as a frequently prevailing mode of the magnetosphere-ionosphere coupling involving field-aligned currents.

Sugiura, M.

Derivation of equations of motion for multi-blade rotors employing coupled modes and including high twist capability

The equations of motion are derived for a multiblade rotor. A high twist capability and coupled flatwise-edgewise assumed normal modes are employed instead of uncoupled flatwise - edgewise assumed normal models. The torsion mode is uncoupled. Support system models, consisting of complete helicopters in free flight, or grounded flexible supports, arbitrary rotor-induced inflow, and arbitrary vertical gust models are also used.

Sopher, R.

Lower hybrid waves excited through linear mode coupling and the heating of ions in the auroral and subauroral magnetosphere

Two related aspects of the linear mode conversion mechanism are considered: (1) the controlled heating of suprathermal ions in the ionosphere and magnetosphere over a powerful VLF/ELF transmitter using lower hybrid (LH) waves excited by the electromagnetic (EM) transmitter signals through linear mode conversion; (2) the excitation of intense LH waves in the auroral regions through the linear conversion of VLF/ELF EM auroral hiss, and the subsequent heating of ions by the excited LH waves. Experimental results are used to demonstrate that strong LH waves can be excited by EM waves down to frequencies as low as 2 kHz in the subauroral low-altitude magnetosphere. It is also shown that an approximately 250 kW VLF/ELF transmitter operating in the subauroral region at 2 kHz could excite sufficiently intense LH waves to heat suprathermal 1 eV H(+) ions and 16 eV O(+) ions to roughly 50 eV in a region extending in altitude from 1000 to 5000 km above the transmitter with a horizontal scale of about 500 km. If coherent wave stochastic heating occurs, the O(+) energy gain could be as large as 200 eV.

Bell, T. F.