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At least 199 records · Page 11

Accelerating and stabilizing the convergence of vibrational self-consistent field calculations via the direct inversion of the iterative subspace (vDIIS) algorithm

The vibrational self-consistent field (VSCF) method yields anharmonic states and spectra for molecular vibrations, and it serves as the starting point for more sophisticated correlated-vibration methods. Convergence of the iterative, non-linear optimization in VSCF calculations can be erratic or altogether unsuccessful, particularly for chemical systems involving low-frequency motions. In this work, a vibrational formulation of the Direct Inversion of the Iterative Subspace method of Pulay is presented and investigated. This formulation accounts for distinct attributes of the vibrational and electronic cases, including the expansion of each single-mode vibrational wavefunction in its own basis set. The resulting Direct Inversion of the Iterative Subspace method is shown to substantially accelerate VSCF convergence in all convergent cases as well as rectify many cases where Roothaan-based methods fail. Performance across systems ranging from small, rigid molecules to weakly bound molecular clusters is investigated in this analysis.

Chemistry↗

The interplay of excitonic delocalization and vibrational localization in optical lineshapes: A variational polaron approach

The dynamics of molecular excitonic systems are complicated by a competition between electronic coupling (which drives delocalization) and vibrational-electronic (vibronic) interactions (which tend to encourage electronic localization). A particular challenge of molecular systems is that they typically possess a large number of independent vibrations, with frequencies often spanning the entire spectrum of relevant electronic energy gaps. Recent spectroscopic observations and numerical simulations on a water-soluble chlorophyll-binding protein (WSCP) reveal a transition between two regimes of vibronic behavior, a Redfield-like regime in which low-frequency vibrations respond to a delocalized excitonic state, and a Förster-like regime where high-frequency vibrations act as incoherent excitations on individual pigments. Although numerical simulations can reproduce these effects, there is a need for a simple, systematic theory that accurately describes the smooth transition between these two regimes in experimental spectra. Here we address this challenge by generalizing the variational polaron transform approach of [Bloemsma et al., Chem. Phys. 481, 250 (2016)] to include arbitrary bath densities for systems with or without symmetry. We benchmark this theory against both numerical matrix-diagonalization methods and experimental 77 K fluorescence spectra for two WSCP variants, obtaining quite satisfactory agreement in both cases. Here, we apply this theory to offer an explanation for the large loss in apparent electronic coupling in the WSCP Q57K mutant and to examine the likely impact of the interplay between excitonic delocalization and vibrational localization on vibrational sideband shapes and apparent coupling strengths in high-resolution optical spectra for chlorophyll-protein complexes such as WSCP.

14 SOLAR ENERGY↗

Vibrational spectroscopy analysis of silica and silicate glass networks

Vibrational spectroscopy has been widely used to investigate various structural aspects of the glass network, and there are a plethora of papers reporting subtle but consistent changes in infrared and Raman spectral features of glass upon alterations of glass compositions, thermal histories, mechanical stresses, or surface treatments. However, interpretations of such spectral features are still obscured due to the lack of well-established physical principles accurately describing vibrational modes of the non-crystalline glass network. Due to the non-equilibrium nature of the glass network, three-dimensionally connected without any long-range orders, vibrational spectral features of glass cannot be interpreted using the analogy with those of isolated molecular moieties or crystalline counterparts. Here, this feature article explains why such comparisons are outdated and describes the recent advances made from theoretical calculations of vibrational spectral features of amorphous networks or comparisons of computational results with experimental data. For the interpretation of vibrational spectral features of silica and silicate glasses, the following empirical relationships are suggested: (i) the intensity-weighted peak position of the Si-O-Si stretch mode negatively correlates with the weighted average of the Si-O bond length distribution, and (ii) the broad band of the Si-O-Si bending mode negatively correlates with the Si-O-Si bond angle distribution. Selected examples of vibrational spectroscopic imaging of surface defects are discussed to deliberate the implication of these findings in the structure-property relationship of silica and silicate glass materials. Unanswered questions and continuing research challenges are identified.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Pump-probe spectroscopy of chiral vibrational dynamics

A planar molecule may become chiral upon excitation of an out-of-plane vibration, changing its handedness during half a vibrational period. When exciting such a vibration in an ensemble of randomly oriented molecules with an infrared laser, half of the molecules will undergo the vibration phase-shifted by π compared to the other half, and no net chiral signal is observed. This symmetry can be broken by exciting the vibrational motion with a Raman transition in the presence of a static electric field. Subsequent ionization of the vibrating molecules by an extreme ultraviolet pulse probes the time-dependent net handedness via the photoelectron circular dichroism. Our proposal for pump-probe spectroscopy of molecular chirality, based on quantum-chemical theory and discussed for the example of the carbonyl chlorofluoride molecule, is feasible with current experimental technology.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Predicted vibration responses of Apollo structure and effects of pressure correlation lengths on response

Progressive wove and reverberant acoustic fields ore often used in the laboratory for qualification testing of aerospace structures that are subjected to unsteady aerodynamic environments which occur during flight through the atmosphere. Acoustic simulation of these in-flight environments i s achieved i f the structural vibration response to acoustic excitation is equivalent, over the frequency range of interest, to the response caused by aerodynamic turbulence. To determine the degree of response simulation that could be expected for such qualification testing of the Apollo Spacecraft, responses of a segment of the Apollo structure were estimated theoretically for both acoustic and flight environments. The vibration analysis presented in this report was performed for the Spacecraft Lunar Module Adaptor; and the three environments treated are turbulence at Mach 1 and Mach 2, a reverberant acoustic field, and a modified acoustic progressive wave field. The progressive wave field is assumed to be generated within a specially designed shroud of sixteen axially oriented ducts which is constructed around and contoured to the external skin of the vehicle. Each duct is open on the side adjacent to the skin and is driven acoustically at one end by an independent noise source, thus allowing for different pressure correlation patterns around the circumference of the vehicle. The purpose of the analysis was to determine the effects of surface pressure correlation lengths on the response characteristics of representative Apollo structure, and to select on this basis, the optimum acoustic environment for structural vibration qualification tests of the Apollo in the Spacecraft Acoustic Laboratory at MSC. The method of analysis employed consists of determining, independently, the space average, mean-square acceleration spectral density for each of the significant modes of vibration of an equivalent cylindrical shell, and then expressing the total structural response as a linear summation of these modal responses. Approximately 570 classical modes of a pinned-end cylinder were used in order to find the spectral response characteristics of the structure throughout the frequency range of 10 - 1,000 Hz. The effective forcing functions or joint acceptances of the various modes of vibration were computed and are presented graphically for each of the pressure excitation environments. A brief development of the response equations used is presented in the report. Space average acceleration response spectra were computed for twelve different cases including aerodynamic turbulence at Mach 1 and Mach 2, reverberant acoustic field, five duct correlation patterns, two cases of an axially damped progressive wave field, and two cases in which the structural damping constant was varied from the expected value. The response spectra were computed and plotted by a high speed digital computer far a flat excitation pressure spectrum; and the response spectra were numerically integrated to give one-third octave bond average responses. A complete set of digital computer programs has been developed for both flat plate and cylindrical shell structures for the above environments, and each requires run times of three minutes or less. Thus, the work presented herein, along with the results, constitutes a practical advancement to the existing state-of-the-art of vibration prediction.

R W White↗

Vibration manual

Guidelines of the methods and applications used in vibration technology at the MSFC are presented. The purpose of the guidelines is to provide a practical tool for coordination and understanding between industry and government groups concerned with vibration of systems and equipments. Topics covered include measuring, reducing, analyzing, and methods for obtaining simulated environments and formulating vibration specifications. Methods for vibration and shock testing, theoretical aspects of data processing, vibration response analysis, and techniques of designing for vibration are also presented.

Green, C.↗

Effects of control-stick parameters on tracking performance in a vibration environment

A set of manual control experiments was conducted to determine the effects of control stick parameters on tracking performance in a vibration environment. Primary experimental variables were stick design parameters, stick location, and presence or absence of vibration. Considerable effect on control activity suggests that stick design parameters will significantly influence overall performance in systems that respond at vibration frequencies. Stick location had no significant effect on either tracking or biodynamic performance measures. The vibration correlated component of tracking error was relatively small. A model based guide for the design of control sticks in a vibration environment is described. This model is based on the state variable model for pilot/vehicle systems. Effects of vibration are represented as additional model elements and by changes in pilot related parameters of the tracking model.

Levison, W. H.↗

Physical and subjective studies of aircraft interior noise and vibration

Measurements to define and quantify the interior noise and vibration stimuli of aircraft are reviewed as well as field and simulation studies to determine the subjective response to such stimuli, and theoretical and experimental studies to predict and control the interior environment. In addition, ride quality criteria/standards for noise, vibration, and combinations of these stimuli are discussed in relation to the helicopter cabin environment. Data on passenger response are presented to illustrate the effects of interior noise and vibration on speech intelligibility and comfort of crew and passengers. The interactive effects of noise with multifrequency and multiaxis vibration are illustrated by data from LaRC ride quality simulator. Constant comfort contours for various combinations of noise and vibration are presented and the incorporation of these results into a user-oriented model are discussed. With respect to aircraft interior noise and vibration control, ongoing studies to define the near-field noise, the transmission of noise through the structure, and the effectiveness of control treatments are described.

Stephens, D. G.↗

Nonsynchronous vibrations observed in a supercritical power transmission shaft

A flexible shaft is prone to a number of vibration phenomena which occur at frequencies other than synchronous with rotational speed. Nonsynchronous vibrations from several sources were observed while running a test rig designed to simulate the operation of a supercritical power transmission shaft. The test rig was run first with very light external damping and then with a higher level of external damping, for comparison. As a result, the effect of external damping on the nonsynchronous vibrations of the test rig was observed. All of these nonsynchronous vibrations were of significant amplitude. Their presence in the vibrations spectra for a supercritical power transmission shaft at various speeds in the operating range indicates that very careful attention to all of the vibration spectra should be made in any supercritical power transmission shafting. This paper presents a review of the analysis performed and a comparison with experimental data. A thorough discussion of the observed nonsynchronous whirl is also provided.

Darlow, M. S.↗

Asynchronous vibration problem of centrifugal compressor

An unstable asynchronous vibration problem in a high pressure centrifugal compressor and the remedial actions against it are described. Asynchronous vibration of the compressor took place when the discharge pressure (Pd) was increased, after the rotor was already at full speed. The typical spectral data of the shaft vibration indicate that as the pressure Pd increases, pre-unstable vibration appears and becomes larger, and large unstable asynchronous vibration occurs suddenly (Pd = 5.49MPa). A computer program was used which calculated the logarithmic decrement and the damped natural frequency of the rotor bearing systems. The analysis of the log-decrement is concluded to be effective in preventing unstable vibration in both the design stage and remedial actions.

Fujikawa, T.↗

Acceptance and control of aircraft interior noise and vibration

Ride quality criteria for noise, vibration, and their combination in the helicopter cabin environment are discussed. Results are presented of laboratory and field studies of passenger responses to interior noise and vibration during the performance of a listening task and during reverie, as well as to the interaction of noise with multi-frequency and multi-axis vibration. A study of means for reducing helicopter interior noise based on analytical, experimental and flight studies of the near-field noise source characteristics of the aircraft, the transmission of noise through aircraft structures and the attenuation of noise by various noise control treatments is then presented which has resulted in a reduction of 3 dB in helicopter cabin noise. Finally, a model under development to evaluate passenger acceptance of a helicopter noise and vibration environment is indicated which incorporates the observed noise and vibration effects on comfort and is expected to provide insights for more effective noise and vibration control.

Stephens, D. G.↗

Analytical and experimental vibration and buckling characteristics of a pretensioned stayed column

Modal vibration tests to determine lateral modes of vibration of a stayed column and static axial compression tests to determine the column's buckling and postbuckling behavior have been performed. Effects of stay tension levels and vibration-load interaction are presented. Two finite element models are used to analyze the column, a three-dimensional frame using NASTRAN and an equivalent two-dimensional frame using an exact dynamic stiffness matrix. Both analyses correlated well with the linear vibration and buckling experimental data. Results indicate premature buckling of the column due to vibration-load interaction and nonlinear oscillations due to stay slackening. Postbuckling behavior of the column is unusual because of stay slackening and results in a postbuckling restoring force of less than the bifurcation buckling load. Guidelines for design of pretensioned structures are presented which consider buckling, postbuckling and vibration behavior.

Belvin, W. K.↗

Comparison of beam and shell theories for the vibrations of thin turbomachinery blades

Vibration analysis of turbomachinery blades has traditionally been carried out by means of beam theory. In recent years two-dimensional methods of blade vibration analysis have been developed, most of which utilize finite elements and tend to require considerable computation time. More recently a two-dimensional method of blade analysis has evolved which does not require finite elements and is based upon shell equations. The present investigation has the primary objective to demonstrate the accuracy and limitations of blade vibration analyses which utilize one-dimensional, beam theories. It is found that beam theory is generally inadequate to determine the free vibration frequencies and mode shapes of moderate to low aspect ratio turbomachinery blades. The shallow shell theory, by contrast, is capable of representing all the vibration modes accurately. However, the one-dimensional beam theory has an important advantage over the two-dimensional shell theory for blades and vibration modes. It uses fewer degrees of freedom, thus requiring less computer time.

Leissa, A. W.↗

Coupled rotor/airframe vibration analysis

A coupled rotor/airframe vibration analysis developed as a design tool for predicting helicopter vibrations and a research tool to quantify the effects of structural properties, aerodynamic interactions, and vibration reduction devices on vehicle vibration levels is described. The analysis consists of a base program utilizing an impedance matching technique to represent the coupled rotor/airframe dynamics of the system supported by inputs from several external programs supplying sophisticated rotor and airframe aerodynamic and structural dynamic representation. The theoretical background, computer program capabilities and limited correlation results are presented in this report. Correlation results using scale model wind tunnel results show that the analysis can adequately predict trends of vibration variations with airspeed and higher harmonic control effects. Predictions of absolute values of vibration levels were found to be very sensitive to modal characteristics and results were not representative of measured values.

Sopher, R.↗

The physiological effects of simultaneous exposures to heat and vibration

Determination of the effects of exposure to vibration on the body's ability to handle heat stress, and, if so, identification of the specific vibration parameters (frequency and intensity) for both whole-body (wbv) and segmental-body vibration (sbv) that would have the most detrimental effect on the body's ability to maintain thermal homeostasis were studied. Rectal and skin temperatures, heart rates, localized sweat rates, arm-segment blood perfusion rates, respiration rates, oxygen uptakes, and respiratory exchange ratios were measured in six men (22 to 33 yr) during simultaneous exposures to heat and vibration - either wbv or sbv, and during a heated 50 min recovery period. The heat conditions were T (sub db) = 43.5 + or - 0.5 C (mean + or S.E.M.), and RH = 20 + or - 4%. All vibration exposures were divided into two exposure conditions - identical frequencies but at a high intensity (HI) and a low intensity (LI) level. The HI wbv exposure was for 25 min/day at 5 Hz, 0.37 g-rms; 10 Hz, 0.46 g-rms; 16 Hz, 0.72 g-rms; 30 Hz, 1.40 g-rms; 80 Hz, 3.70 g-rms. The LI wbv exposure was for 2.5 hr/day at the same frequencies but at the following accelerations: 0.14 g-rms; 0.18 g-rms; 0.28 g-rms; 0.55 g-rms; 1.44 g-rms. During the sbv the subject stood and grasped a vibrating, in the Z-axis, hand grip with both hands.

Spaul, W. A.↗

Helicopter rotor blade design for minimum vibration

The importance of blade design parameters in rotor vibratory response and the design of a minimum vibration blade based upon this understanding are examined. Various design approaches are examined for a 4 bladed articulated rotor operating at a high speed flight condition. Blade modal shaping, frequency placement, structural and aerodynamic coupling, and intermodal cancellation are investigated to systematically identify and evaluate blade design parameters that influence blade airloads, blade modal response, hub loads, and fuselage vibration. The relative contributions of the various components of blade force excitation and response to the vibratory hub loads transmitted to the fuselage are determined in order to isolate primary candidates for vibration alleviation. A blade design is achieved which reduces the predicted fuselage vibration from the baseline blade by approximately one half. Blade designs are developed that offer significant reductions in vibration (and fatigue stresses) without resorting to special vibration alleviation devices, radical blade geometries, or weight penalties.

Taylor, R. B.↗

Experiences with nonsynchronous forced vibration in centrifugal compressors

The high subsynchronous vibrations which are often forced vibrations caused by flow instabilities, such as stage stall were examined. Modifications to improve the rotor stability by changing the bearings or seals have little effects on the subsynchronous vibrations. Understanding of the differences between forced vibrations and self excited vibrations to properly diagnose the problem and to correct it, is recommended. A list of characteristics of the two types of subsynchronous vibration is presented.

Smith, D. R.↗

Molecular orbital predictions of the vibrational frequencies of some molecular ions

The initial detections of IR vibration-rotation bands in polyatomic molecular ions by recent spectroscopic advances were guided by ab initio prediction of vibrational frequencies. The present calculations predict the vibrational frequencies of additional ions which are candidates for laboratory analysis. Neutral molecule vibrational frequencies were computed at three levels of theory and then compared with experimental data; the effect of scaling was also investigated, in order to determine how accurately vibrational frequencies could be predicted. For 92 percent of the frequencies examined, the relatively simple HF/6-31G theory's vibrational frequencies were within 100/cm of experimental values, with a mean absolute error of 49/cm. On this basis, the frequencies of 30 molecular ions (many possessing astrophysical significance) were computed.

Defrees, D. J.↗