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At least 649 records · Page 36

Vibration-dissociation coupling in CO, N2 and O2 - An evaluation of analytic transition rate expressions

Closed form expressions for inelastic state-to-state and state-specific dissociative rate coefficients for utilization in vibrational master equation studies of shock heated CO, N2, and O2 highly dilute in Ar are considered. The master equation is linearized by neglecting diatom-diatom collisions and recombination. Master equation results indicate that the most significant contribution to dissociation comes from low and mid lying vibrational levels.

Gonzales, David A.↗

An Indirect Mixed-Sensitivity Approach to Microgravity Vibration Isolation: The Exploitation of Kinematic Coupling In Frequency-weighting Design-Filter Selections

Many space-science experiments need an active isolation system to provide them with the requisite microgravity environment. The isolation systems planned for use with the International Space Station have been appropriately modeled using relative position relative velocity, and acceleration states. In theory, frequency-weighting design filters can be applied to these state-space models, in order to develop optimal H2 or mixed-norm controllers with desired stability and performance characteristics. In practice, however, the kinematic coupling among the various states can lead, through the associated frequency-weighting-filters, to conflicting demands on the Riccati design "machinery." The results can be numerically ill-conditioned regulator and estimator Riccati equations and/or reduced intuition in the design process. In addition, kinematic coupling can result in a redundancy in the demands imposed by the frequency weights. Failure properly to account for this type of coupling can lead to an unnecessary increase in controller dimensionality and, in turn, controller complexity. This paper suggests a rational approach to the assignment of frequency-weighting design filters, in the presence of the kinematic coupling among states that exists in the microgravity vibration isolation problem.

Hampton, R. David↗

Rapid Aeroelastic Analysis of Blade Flutter in Turbomachines

The LINFLUX-AE computer code predicts flutter and forced responses of blades and vanes in turbomachines under subsonic, transonic, and supersonic flow conditions. The code solves the Euler equations of unsteady flow in a blade passage under the assumption that the blades vibrate harmonically at small amplitudes. The steady-state nonlinear Euler equations are solved by a separate program, then equations for unsteady flow components are obtained through linearization around the steady-state solution. A structural-dynamics analysis (see figure) is performed to determine the frequencies and mode shapes of blade vibrations, a preprocessor interpolates mode shapes from the structural-dynamics mesh onto the LINFLUX computational-fluid-dynamics mesh, and an interface code is used to convert the steady-state flow solution to a form required by LINFLUX. Then LINFLUX solves the linearized equations in the frequency domain to calculate the unsteady aerodynamic pressure distribution for a given vibration mode, frequency, and interblade phase angle. A post-processor uses the unsteady pressures to calculate generalized aerodynamic forces, response amplitudes, and eigenvalues (which determine the flutter frequency and damping). In comparison with the TURBO-AE aeroelastic-analysis code, which solves the equations in the time domain, LINFLUX-AE is 6 to 7 times faster.

Trudell, J. J.↗

Ultrafast optical modulation of vibrational strong coupling in ReCl(CO) 3 (2,2-bipyridine)

Polaritons – hybrid light-matter states formed from the strong coupling of a bright molecular transition with a confined photonic mode – may offer new opportunities for optical control of molecular behavior. Vibrational strong coupling (VSC) has been reported to impact ground-state chemical reactivity, but its influence on electronic excited-state dynamics remains unexplored. Here, we take a first step towards excited-state VSC by demonstrating optical modulation of the ReCl(CO) 3 (bpy), (bpy = 2,2-bipyridine) complex under VSC using femtosecond ultraviolet (UV)-pump/infrared (IR)-probe spectroscopy. We establish ground-state VSC of ReCl(CO) 3 (bpy) in a microfluidic Fabry-Pérot cavity equipped with indium tin oxide (ITO)-coated mirrors. ITO is effectively dichroic as it is reflective in the IR and transmissive in the UV-visible and therefore minimizes optical interference. Excitation with UV pump light drives ReCl(CO) 3 (bpy) into a manifold of electronic excited states that subsequently undergo non-radiative relaxation dynamics. We probe the transient response of the strongly-coupled system in the mid-IR, observing both Rabi contraction and cavity-filtered excited-state absorption signatures. We reconstruct the intrinsic response of intracavity molecules from the transient cavity transmission spectra to enable quantitative comparison with extracavity control experiments. We report no changes in the excited-state dynamics of ReCl(CO) 3 (bpy) under ground-state VSC. However, we do observe significant amplification of transient vibrational signals due to classical cavity-enhanced optical effects. This effort lays the groundwork to pursue direct excited-state VSC aimed at modulating photochemical reactivity.

cavity-enhanced spectroscopy↗

The Structural Characterisation and DFT-Aided Interpretation of Vibrational Spectra for Cyclo(l-Cys-d-Cys) Cyclic Dipeptide in a Solid State

Cyclic dipeptides with two intramolecular peptide bonds forming a six-membered 2,5-diketopiperazine ring are gaining significant attention due to their biological and chemical properties. Small changes in the local geometry of such molecules (from cis to trans) can lead to significant structural differences. This work presents the results of a study of cyclo(l-Cys-d-Cys), a dipeptide comprising two cysteine molecules in opposite chiral configurations, with the functional groups situated at both sides of the diketopiperazine ring. X-ray diffraction (XRD) experiment revealed that the molecule crystallises in the $P$-1 space group, which includes the centre of inversion. The IR and Raman vibrational spectra of the molecule were acquired and interpreted in terms of the potential energy distribution (PED) according to the results of density functional theory (DFT) calculations. The DFT-assisted analysis of energy frameworks for the hydrogen bond network within molecular crystals was performed to support the interpretation of X-ray structural data. The optimisation of the computational model based on three-molecule geometry sections from the crystallographic structure, selected to appropriately reflect the intermolecular interactions responsible for the formation of 1D molecular tapes in cyclo(l-Cys-d-Cys) crystal, allowed for better correspondence between theoretical and experimental vibrational spectra. This work can be considered the first complete structural characterisation of cyclo(l-Cys-d-Cys), complemented via vibrational spectroscopy results with full band assignment aided with the use of the DFT method.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

The Microgravity Isolation Mount: A Linearized State-Space Model a la Newton and Kane

Vibration acceleration levels on large space platforms exceed the requirements of many space experiments. The Microgravity Vibration Isolation Mount (MIM) was built by the Canadian Space Agency to attenuate these disturbances to acceptable levels, and has been operational on the Russian Space Station Mir since May 1996. It has demonstrated good isolation performance and has supported several materials science experiments. The MIM uses Lorentz (voice-coil) magnetic actuators to levitate and isolate payloads at the individual experiment/sub-experiment (versus rack) level. Payload acceleration, relative position, and relative orientation (Euler-parameter) measurements are fed to a state-space controller. The controller, in turn, determines the actuator currents needed for effective experiment isolation. This paper presents the development of an algebraic, state-space model of the MIM, in a form suitable for optimal controller design. The equations are first derived using Newton's Second Law directly; then a second derivation (i.e., validation) of the same equations is provided, using Kane's approach.

Hampton, R. David↗

Interplay of vibration- and environment-assisted energy transfer

Abstract We study the interplay between two environmental influences on excited state energy transfer in photosynthetic light harvesting complexes, namely, vibrationally assisted energy transfer (VAET) and environment-assisted quantum transport (ENAQT), considering a dimeric chromophore donor–acceptor model as a prototype for larger systems. We demonstrate how the basic features of the excitonic energy transfer are influenced by these two environments, both separately and together, with the environment being fully quantum in the case of VAET and treated in the Haken–Strobl–Reineker classical limit in the case of ENAQT. Our results reveal that in the weak noise regime, the presence of a classical noise source is detrimental to the energy transfer that is resonantly assisted by the exciton-vibration interactions intrinsic to VAET. In the strong noise regime we reproduce all the features of ENAQT, including the turnover into a Zeno regime where energy transfer is suppressed, and VAET is insignificant.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Data presentation techniques for rotating machinery malfunction diagnosis

Baseline steady state data is excellent for documentation of vibration signals at normal operating conditions. Assuming that a set of initial data was acquired with the machinery in a good state of repair, any future changes or deterioration in mechanical condition can be easily compared to the baseline information. Often this type of comparison will yield sufficient information for evaluation of the problem. However, many malfunctions require the analysis of transient data in order to identify the malfunction. Steady-state data formats consist of: Time Base Waveform, Orbit, Spectrum. Transient data formats consist of: Polar, Bode, Cascade. Our objective is to demonstrate the use of the above formats to diagnose a machine malfunction. A turbine-driven compressor train is chosen as an example. The machine train outline drawing is shown.

Spettel, T.↗

Electronic excitation of ground state atoms by collision with heavy gas particles

Most of the important chemical reactions which occur in the very high temperature air produced around space vehicles as they enter the atmosphere were investigated both experimentally and theoretically, to some extent at least. One remaining reaction about which little is known, and which could be quite important at the extremely high temperatures that will be produced by the class of space vehicles now contemplated - such as the AOTV - is the excitation of bound electron states due to collisions between heavy gas particles. Rates of electronic excitation due to free electron collisions are known to be very rapid, but because these collisions quickly equilibrate the free and bound electron energy, the approach to full equilibrium with the heavy particle kinetic energy will depend primarily on the much slower process of bound electron excitation in heavy particle collisions and the subsequent rapid transfer to free electron energy. This may be the dominant mechanism leading to full equilibrium in the gas once the dissociation process has depleted the molecular states so the transfer between molecular vibrational energy and free electron energy is no longer available as a channel for equilibration of free electron and heavy particle kinetic energies. Two mechanisms seem probable in electronic excitation by heavy particle impact. One of these is the collision excitation and deexcitation of higher electronic states which are Rydberg like. A report, entitled 'Semi-Classical Theory of Electronic Excitation Rates', was submitted previously. This presented analytic expressions for the transition probabilities, assuming that the interaction potential is an exponential repulsion with a perturbation ripple due to the dipole-induced dipole effect in the case of neutral-neutral collisions, and to the ion-dipole interaction in the case of ion-neutral collisions. However the above may be, there is little doubt that excitation of ground state species by collision occurs at the point where the initial and final potentials cross, or at least come very close. Therefore, this mechanism would be applicable to the case where a gas is initially at very low temperature suddenly subjected to high energy heavy particle bombardment. This situation would model the measurement of excitation cross section by molecular beam techniques, for example. The purpose is to report values of cross sections and rate coefficients for collision excitation of ground state atoms estimated with the Landau-Zener transition theory and to compare results with measurement of excitation cross sections for a beam of Hydrogen atoms impacting Argon atom targets. Some very dubious approximations are used, and the comparison with measurement is found less than ideal, but results are at least consistent within order of magnitude. The same model is then applied to the case of N-N atom collisions, even though the approximations then become even more doubtful. Still the rate coefficients obtained are at least plausible in both magnitude and functional form, and as far as I am aware these are the only estimates available for such rate coefficients.

Hansen, C. Frederick↗

Hybrid Active-Passive Systems for Control of Aircraft Interior Noise

Previous work has demonstrated the large potential for hybrid active-passive systems for attenuating interior noise in aircraft fuselages. The main advantage of an active-passive system is, by utilizing the natural dynamics of the actuator system, the control actuator power and weight is markedly reduced and stability/robustness is enhanced. Three different active-passive approaches were studied in the past year. The first technique utilizes multiple tunable vibration absorbers (ATVA) for reducing narrow band sound radiated from panels and transmitted through fuselage structures. The focus is on reducing interior noise due to propeller or turbo fan harmonic excitation. Two types of tunable vibration absorbers were investigated; a solid state system based upon a piezoelectric mechanical exciter and an electromechanical system based upon a Motran shaker. Both of these systems utilize a mass-spring dynamic effect to maximize tile output force near resonance of the shaker system and so can also be used as vibration absorbers. The dynamic properties of the absorbers (i.e. resonance frequency) were modified using a feedback signal from an accelerometer mounted on the active mass, passed through a compensator and fed into the drive component of the shaker system (piezoelectric element or voice coil respectively). The feedback loop consisted of a two coefficient FIR filter, implemented on a DSP, where the input is acceleration of tile ATVA mass and the output is a force acting in parallel with the stiffness of the absorber. By separating the feedback signal into real and imaginary components, the effective natural frequency and damping of the ATVA can be altered independently. This approach gave control of the resonance frequencies while also allowing the simultaneous removal of damping from the ATVA, thus increasing the ease of controllability and effectiveness. In order to obtain a "tuned" vibration absorber the chosen resonant frequency was set to the excitation frequency. In order to minimize sound radiation a gradient descent algorithm was developed which globally adapted the resonance frequencies of multiple ATVA's while minimizing a cost based upon the radiated sound power or sound energy obtained from an array of microphones.

Fuller, Chris R.↗

Impacts of hydrogen bonding interactions with Np(v/vi)O 2 Cl 4 complexes: vibrational spectroscopy, redox behavior, and computational analysis

The neptunyl (Np(V)O 2 + /Np(VI)O 2 2+ ) cation is the dominant form of 237 Np in acidic aqueous solutions and the stability of the Np(V) and Np(VI) species is driven by the specific chemical constituents present in the system. Hydrogen bonding with the oxo group may impact the stability of these species, but there is limited understanding of how these intermolecular interactions influence the behavior of both solution and solid-state species. In the current study, we systematically evaluate the interactions between the neptunyl tetrachloride species and hydrogen donors in coordination complexes and in the related aqueous solutions. Both Np(V) compounds (N 2 C 4 H 12 ) 2 [Np(V)O 2 Cl 4 ]Cl (Np(V)pipz) and (NOC 4 H 10 ) 3 [Np(V)O 2 Cl 4 ] (Np(V)morph) exhibit directional hydrogen bonding to the neptunyl oxo group while Np(VI) compounds (NC 5 H 6 ) 2 [Np(VI)O 2 Cl 4 ] (Np(VI)pyr) and (NOC 4 H 10 ) 4 [Np(VI)O 2 Cl 4 ]·2Cl (Np(VI)morph) assemble via halogen interactions. Here, the Raman spectra of the solid-state phases indicate the activation of vibrational bands when there is asymmetry of the neptunyl bond, while these spectral features are not observed within the related solution phase spectra. Density functional theory calculations of the Np(V)pipz system suggest that activation of the ν 3 asymmetric stretch and other combination modes lead to additional complexity within the solid-state spectra. Electrochemical analyses of complexes in the solution phases are consistent with the results of the crystallization experiments as the voltammetric potentials of Np(V)/Np(VI) complexes in the presence of protonated heterocycles differ from the potentials of pure Np(V) and may correlate with the hydrogen bonding interactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

The calculation of high-temperature equilibrium and nonequilibrium specific heat data for N2, O2 and NO

Specific heat data for high-temperature air species are needed to compute the temperature and enthalpy of gas mixtures in aerothermodynamics flowfield calculations. Accurate data are known only for temperatures under 6000 K, but are required for temperatures exceeding 25,000 K. In the present study, CP data are computed for N2, O2 and NO. The calculations are based on summations over all the vibration-rotation energy levels for all known bound electronic states. Estimates are made for the error introduced by the neglect of possible additional high-lying electronic states. In addition, a scheme for the partitioning of the internal energy into vibrational, rotational and electronic contributions is presented which consistently accounts for the nonseparable nature of the various energy modes. The multitemperature specific heat data are recommended for use in nonequilibrium flowfield models.

Jaffe, Richard L.↗

Physics-based, neural network force fields for reactive molecular dynamics: Investigation of carbene formation from [EMIM + ][OAc - ]

Reactive molecular dynamics simulations enable detailed understanding of solvent effects on chemical reaction mechanisms and reaction rates. While classical molecular dynamics using reactive force fields allows significantly longer simulation time scales and larger system sizes compared with ab initio molecular dynamics, constructing reactive force fields is a difficult and complex task. In this work, we describe a general approach following the Empirical Valence Bond (EVB) framework for constructing ab initio reactive force fields for condensed phase simulations by combining physics-based methods with neural networks (PB/NN). The physics-based terms ensure correct asymptotic behavior of electrostatic, polarization, and dispersion interactions, and are compatible with existing solvent force fields. Neural networks are utilized for versatile description of short-range orbital interactions within the transition state region, and accurate rendering of vibrational motion of the reacting complex. Herein, we demonstrate our methodology for a simple deprotonation reaction of the 1-ethyl-3-methylimidazolium (EMIM+) cation with acetate to form 1-ethyl- 3-methylimidazol-2-ylidene and acetic acid. Our PB/NN force field exhibits ~ 1 kJ/mol MAE accuracy within the transition state region for the gas-phase complex. To characterize solvent modulation of the reaction profile, we compute potentials of mean force (PMFs) for the gas-phase reaction as well as the reaction within a four ion cluster, and benchmark against ab initio molecular dynamics simulations. We find that the surrounding ionic environment significantly destabilizes formation of the carbene product, and we show that this effect is accurately captured by the reactive force field. By construction, the PB/NN potential may be directly employed for simulations of other solvents/chemical environments without additional parameterization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Insights into the Mechanism of Neptunium Oxidation to the Heptavalent State

Abstract Neptunium can exist in multiple oxidation states, including the rare and poorly understood heptavalent form. In this work, we monitored the formation of heptavalent neptunium [Np(VII)O 4 (OH) 2 ] 3− during ozonolysis of aqueous M OH ( M =Li, Na, K) solutions using a combined experimental and theoretical approach. All experimental reactions were closely monitored via absorption and vibrational spectroscopy to follow both the oxidation state and the speciation of neptunium guided by the calculated vibrational frequencies for various neptunium species. The mechanism of the reaction partly involves oxidative dissolution of transient Np(VI) oxide/hydroxide solid phases, the identity of which are dependent on the co‐precipitating counter‐cation Li + /Na + /K + . Additional calculations suggest that the most favorable energetic pathway occurs through the reaction of a [Np(V)O 2 (OH) 4 ] 3− with the hydroxide radical to form [Np(VI)O 2 (OH) 4 ] 2− , followed by an additional oxidation with HO⋅ to create [Np(VII)O 4 (OH) 2 ] 3− .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

The millimeter-wave spectrum of the MgH and MgD radicals

The pure rotational spectrum of MgH radical (X 2 Sigma (+)) in its ground state v = 0 and v = 1 vibrational modes has been observed in the laboratory using millimeter/submillimeter direct absorption spectroscopy. The rotational spectra of two isotopically substituted species, MgD and (Mg-26)H, have been detected as well. All six hyperfine components of the N = 0 -1 transition of MgH in its v = 0 and v = 1 states have been directly measured to an accuracy of +/-50 kHz, and the five components have been observed for (Mg-26)H. The N = 0 +/-1 and N = 1 -2 transitions of MgD have also been detected. Rotational, fine structure, and hyperfine constants were determined for all species from a nonlinear least-squared fit to the data using a 2 Sigma Hamiltonian.

Ziurys, L. M.↗

First candidates for $γ$ vibrational bands built on the [ 505 ] 11 / 2 - neutron orbital in odd- A Dy isotopes

In this work, rotational structures have been measured using the Jurogam II and GAMMASPHERE arrays at low spin following the Gd 155 ( α , 2 n ) Dy 157 and Nd 148 ( C 12 , 5 n ) Dy 155 reactions at 25 and 65 MeV, respectively. We report high- K bands, which are conjectured to be the first candidates of a K π = 2 + γ vibrational band, built on the [ 505 ] 11 / 2 - neutron orbital, in both odd- A Dy 155 , 157 isotopes. The coupling of the first excited K = 0 + states or the so-called β vibrational bands at 661 and 676 keV in Dy 154 and Dy 156 to the [ 505 ] 11 / 2 - orbital, to produce a K π = 11 / 2 - band, was not observed in both Dy 155 and Dy 157 , respectively. The implication of these findings on the interpretation of the first excited 0 + states in the core nuclei Dy 154 and Dy 156 are also discussed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Computer analysis of railcar vibrations

Computer models and techniques for calculating railcar vibrations are discussed along with criteria for vehicle ride optimization. The effect on vibration of car body structural dynamics, suspension system parameters, vehicle geometry, and wheel and rail excitation are presented. Ride quality vibration data collected on the state-of-the-art car and standard light rail vehicle is compared to computer predictions. The results show that computer analysis of the vehicle can be performed for relatively low cost in short periods of time. The analysis permits optimization of the design as it progresses and minimizes the possibility of excessive vibration on production vehicles.

Vlaminck, R. R.↗

Autoionization states of SO2

Assignments are reported for the autoionizing states of SO2(+) in the 1020-630 A region. The Rydberg states of SO(+) were observed by the method of molecular beam photoionization mass spectrometry, which ensures that all the states observed are autoionizing in nature. The vibrational progressions obtained are assigned to the 4b2-3s, 4b2-3d, 7a1-3p, 7a1-3d, and 2b1-3p Rydberg states. Dips in the photoionization efficiency curves of SO2(+) and SO(+) correspond to those of a window resonance series previously observed in photoabsorption.

Wu, C. Y. R.↗